-ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.0163 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -1.2800 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -0.8070 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1) 1 > (1) p-Bromobenzyl bromide > (1) 589-15-1 > (1) CHB00100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8523 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -2.6490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 0.0510 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (2) 2 > (2) 4-Chlorobenzyl bromide > (2) 622-95-7 > (2) CHB00111 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1603 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -0.0104 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (3) 3 > (3) Benzyl bromide > (3) 100-39-0 > (3) CHB00121 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5428 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 1.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 1.5467 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (4) 4 > (4) 4-Methoxybenzyl chloride > (4) 824-94-2 > (4) CHB00131 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 7.3987 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -0.6065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (5) 5 > (5) 3-Methoxybenzyl chloride > (5) 824-98-6 > (5) CHB00141 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 3.2235 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -0.1925 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (6) 6 > (6) ¦Á-Bromo-o-xylene > (6) 89-92-9 > (6) CHB00151 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5115 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 -0.3036 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1046 -0.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.1998 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8021 0.1998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (7) 7 > (7) 4-Nitrobenzyl chloride > (7) 100-14-1 > (7) CHB00161 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 5.4589 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 1.0595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 1.5630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (8) 8 > (8) 4-Fluorobenzyl chloride > (8) 355-11-4 > (8) CHB00171 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.0311 0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.3374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4497 0.2439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.9188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.3374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 0.6695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 1.1729 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (9) 9 > (9) 2-Fluoro-6-(trifluoromethyl)benzyl bromide > (9) 239087-08-2 > (9) CHB00181 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.1524 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 0.4320 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (10) 10 > (10) 2,6-Dimethylbenzyl bromide > (10) 83902-02-7 > (10) CHB00191 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.7723 1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 2.8217 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 0.9885 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (11) 11 > (11) 2-Bromobenzyl bromide > (11) 3433-80-5 > (11) CHB00200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0904 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -0.4264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -0.0736 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (13) 13 > (13) 2-Methyl-5-fluorobenzyl bromide > (13) 261951-71-7 > (13) CHB00221 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6843 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 0.6089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -0.8023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.4495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (14) 14 > (14) 3,4-Dichlorobenzyl chloride > (14) 102-47-6 > (14) CHB00231 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5900 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.7397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 0.4824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 -1.3508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (15) 15 > (15) 2,4-Dichlorobenzyl chloride > (15) 94-99-5 > (15) CHB00241 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8524 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -3.4105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -0.9662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -1.5773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (16) 16 > (16) 3,5-Dichlorobenzyl chloride > (16) 3290-06-0 > (16) CHB00251 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0951 -1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 0.0433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -1.7899 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (17) 17 > (17) 2-Chlorobenzyl bromide > (17) 611-17-6 > (17) CHB00261 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 3.3989 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 0.2935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 0.6463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (18) 18 > (18) 3-Chlorobenzyl chloride > (18) 620-20-2 > (18) CHB00271 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2196 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -0.6210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 0.6011 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (19) 19 > (19) 2-Methyloxy-5-fluorobenzyl bromide > (19) 700381-18-6 > (19) CHB00281 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0925 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 -0.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -0.4305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -1.6527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 1.4027 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (20) 20 > (20) 3,5-Difluoro-2-methoxybenzyl bromide > (20) 886500-63-6 > (20) CHB00291 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.0120 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -0.5788 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 -0.2263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (21) 21 > (21) 3-Bromobenzyl bromide > (21) 823-78-9 > (21) CHB00300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4124 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 1.3775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -0.4557 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (22) 22 > (22) 3-Fluoro-5-methoxybenzyl bromide > (22) 914637-29-9 > (22) CHB00311 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7573 0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -0.3085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 -0.3085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 0.9136 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 3 0 0 0 0 3 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (23) 23 > (23) 2-Cyano-5-fluorobenzyl bromide > (23) 421552-12-7 > (23) CHB00321 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6728 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 2.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 2.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 3.1353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 1.9132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 1.3022 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 5 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (24) 24 > (24) 4-Cyano-2-fluorobenzyl bromide > (24) 105942-09-4 > (24) CHB00331 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0482 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -0.0715 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (26) 26 > (26) 3-Methylbenzyl chloride > (26) 620-19-9 > (26) CHB00351 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4270 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -0.2283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 7 1 0 0 0 0 1 12 1 0 0 0 0 M END > (27) 27 > (27) 1-Bromo-4-pentylbenzene > (27) 51554-95-1 > (27) CHB00361 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.5849 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 0.4413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2121 1.0523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -0.1698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 0.0885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 1.8524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 0.7941 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (28) 28 > (28) 4-Chloro-3-(trifluoromethyl)benzyl bromide > (28) 261763-23-9 > (28) CHB00371 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8598 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 1.9954 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 0.1888 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (29) 29 > (29) 2-Iodobenzyl bromide > (29) 40400-13-3 > (29) CHB00400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8010 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -0.3536 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -0.0050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (30) 30 > (30) 3-Iodobenzyl bromide > (30) 49617-83-6 > (30) CHB00500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9465 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 0.6551 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 1.2378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (31) 31 > (31) 4-Iodobenzyl bromide > (31) 16004-15-2 > (31) CHB00600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3714 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -0.0663 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.5505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (32) 32 > (32) p-Bromobenzyl chloride > (32) 589-17-3 > (32) CHB00700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3402 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 0.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -1.7133 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 3 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (33) 33 > (33) 2-Cyanobenzyl bromide > (33) 22115-41-9 > (33) CHB00800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2555 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 0.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 1.1154 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 4 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (34) 34 > (34) 3-Cyanobenzyl bromide > (34) 28188-41-2 > (34) CHB00900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4499 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 0.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 1.2060 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 5 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (35) 35 > (35) 4-Cyanobenzyl bromide > (35) 17201-43-3 > (35) CHB01000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1259 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 1.0185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (36) 36 > (36) (2-Chloroethyl)benzene > (36) 622-24-2 > (36) CHB01100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2599 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -1.0095 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -1.0095 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 M END > (37) 37 > (37) 1,2-Bis(bromomethyl)benzene > (37) 622-24-2 > (37) CHB01200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6410 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 0.0847 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 0.0847 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 M END > (38) 38 > (38) 1,3-Bis(bromomethyl)benzene > (38) 626-15-3 > (38) CHB01300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3902 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -0.4861 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.7361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 M END > (39) 39 > (39) 1,4-Bis(bromomethyl)benzene > (39) 623-24-5 > (39) CHB01400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9527 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.1978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -0.0243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 -0.6353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (40) 40 > (40) 4-Bromo-2-fluorobenzyl bromide > (40) 76283-09-5 > (40) CHB01500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7877 0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 0.6007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 1.8228 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.0103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (41) 41 > (41) 2-Bromo-4-fluorobenzyl bromide > (41) 61150-57-0 > (41) CHB01600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7466 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -0.5493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.8618 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -0.1965 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (42) 42 > (42) 2-Bromo-5-fluorobenzyl bromide > (42) 112399-50-5 > (42) CHB01700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.9137 1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 1.1027 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 2.5139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 1.4555 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (43) 43 > (43) 2-Fluoro-5-bromobenzyl bromide > (43) 99725-12-9 > (43) CHB01800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5513 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 1.7993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 0.3882 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 0.7410 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (44) 44 > (44) 3-Bromo-4-fluorobenzyl bromide > (44) 78239-66-4 > (44) CHB01900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 4.3011 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -1.7239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -3.5570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (45) 45 > (45) o-Fluorobenzyl chloride > (45) 345-35-7 > (45) CHB02000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2756 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 1.3116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 1.9227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (46) 46 > (46) p-Fluorobenzyl chloride > (46) 352-11-4 > (46) CHB02100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1732 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 0.4506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 0.8034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (47) 47 > (47) m-Fluorobenzyl chloride > (47) 456-42-8 > (47) CHB02200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1206 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 1.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.1999 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (48) 48 > (48) o-Fluorobenzyl bromide > (48) 446-48-0 > (48) CHB02300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1572 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 0.0111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 0.3639 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (49) 49 > (49) m-Fluorobenzyl bromide > (49) 456-41-7 > (49) CHB02400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7877 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 0.9095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 1.5206 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (50) 50 > (50) p-Fluorobenzyl bromide > (50) 459-46-1 > (50) CHB02500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6789 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 2.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 2.5131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.4547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (51) 51 > (51) 2-Fluoro-5-methoxybenzyl chloride > (51) 1076197-70-0 > (51) CHB02600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5973 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 0.9415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 2.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 0.3305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (52) 52 > (52) 2-Methoxy-4-fluorobenzyl chloride > (52) 157068-04-7 > (52) CHB02700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5535 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 0.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 2.1366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 0.3034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (53) 53 > (53) 2-Fluoro-4-methoxybenzyl chloride > (53) 331-63-5 > (53) CHB02800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0424 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 1.8589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 0.8005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (54) 54 > (54) 3-Methoxy-4-fluorobenzyl chloride > (54) 276861-59-7 > (54) CHB02900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9618 0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 -0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 1.7928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -0.0404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (55) 55 > (55) 3-Fluoro-4-methoxybenzyl chloride > (55) 351-52-0 > (55) CHB03000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5608 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 0.3853 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 1.6074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.2258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (56) 56 > (56) 2-Fluoro-4-chlorobenzyl chloride > (56) 71916-82-0 > (56) CHB03100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9411 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 0.1644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 1.3866 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -0.4466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (57) 57 > (57) 2-Chloro-4-fluorobenzyl chloride > (57) 93286-22-7 > (57) CHB03200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7082 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 1.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -0.9126 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.3015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (58) 58 > (58) 2-Chloro-6-fluorobenzyl chloride > (58) 55117-15-2 > (58) CHB03300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8364 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 1.2702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -0.1410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 0.2118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (59) 59 > (59) 3-Fluoro-4-chlorobenzyl chloride > (59) 160658-68-4 > (59) CHB03400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7114 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 1.1110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.3002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.0526 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (60) 60 > (60) 3-Chloro-4-fluorobenzyl chloride > (60) 2994-69-6 > (60) CHB03500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8425 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 0.4769 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 1.6990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (61) 61 > (61) 2-Fluoro-3-chlorobenzyl bromide > (61) 85070-47-9 > (61) CHB03600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2435 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.7894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 2.0115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 2.0115 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (62) 62 > (62) 2-Chloro-3-fluorobenzyl bromide > (62) 874285-19-5 > (62) CHB03700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2933 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 0.8931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.5181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -0.1653 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (63) 63 > (63) 3-Fluoro-4-chlorobenzyl bromide > (63) 206362-80-3 > (63) CHB03800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0120 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 1.1110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -0.3002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 0.0526 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (64) 64 > (64) 3-Chloro-4-fluorobenzyl bromide > (64) 192702-01-5 > (64) CHB03900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8482 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -0.8368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 0.3853 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -1.4478 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (65) 65 > (65) 2-Chloro-4-fluorobenzyl bromide > (65) 45767-66-6 > (65) CHB04000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8117 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 1.7916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 0.5695 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -0.0416 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (66) 66 > (66) 4-Chloro-2-fluorobenzyl bromide > (66) 71916-82-0 > (66) CHB04100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1821 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.1715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 1.5827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 0.5243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (67) 67 > (67) 2-Chloro-5-fluorobenzyl bromide > (67) 81778-09-8 > (67) CHB04200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4601 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 1.5485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 0.1373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 0.4901 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (68) 68 > (68) 5-Chloro-2-fluorobenzyl bromide > (68) 71916-91-1 > (68) CHB04300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2797 1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 3.1275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 0.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 1.2943 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (69) 69 > (69) 2-Chloro-6-fluorobenzyl bromide > (69) 68220-26-8 > (69) CHB04400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4276 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 -0.1575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 2.2867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 1.6756 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (70) 70 > (70) 3-Chloro-5-fluorobenzyl bromide > (70) 493024-39-8 > (70) CHB04500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7536 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 0.3207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 1.5428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -0.2904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (71) 71 > (71) 2,4-Difluorobenzyl chloride > (71) 452-07-3 > (71) CHB04600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6833 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 0.2007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.6118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 0.5535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (72) 72 > (72) 2,5-Difluorobenzyl chloride > (72) 495-07-8 > (72) CHB04700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3003 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.2702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -0.1410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 0.2118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (73) 73 > (73) 3,4-Difluorobenzyl chloride > (73) 698-80-6 > (73) CHB04800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5883 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -0.7825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 1.6617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 1.0506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (74) 74 > (74) 3,5-Difluorobenzyl chloride > (74) 220141-71-9 > (74) CHB04900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8562 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.4117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -1.0325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.4215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (75) 75 > (75) 2,6-Difluorobenzyl chloride > (75) 697-73-4 > (75) CHB05000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5114 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3110 0.5806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -0.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.8306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -0.7361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (76) 76 > (76) 4-(Trifluoromethyl)benzyl bromide > (76) 697-73-4 > (76) CHB05100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9489 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -0.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1679 0.0723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -0.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -1.3389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 0.5889 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (77) 77 > (77) 3-(Trifluoromethyl)benzyl bromide > (77) 402-23-3 > (77) CHB05200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0623 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 0.6841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6433 1.3897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.6841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -0.0215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 2.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (78) 78 > (78) 2-(Trifluoromethyl)benzyl bromide > (78) 395-44-8 > (78) CHB05300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5644 1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -0.1020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1051 0.2508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -0.7131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -0.4548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 2.3422 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 8 1 0 0 0 0 1 13 1 0 0 0 0 M END > (79) 79 > (79) 2-(Trifluoromethoxy)benzyl bromide > (79) 198649-68-2 > (79) CHB05400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.2660 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 0.8820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1421 1.4931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 0.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 0.2710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 0.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 1 13 1 0 0 0 0 M END > (80) 80 > (80) 4-(Trifluoromethoxy)benzyl bromide > (80) 50824-05-0 > (80) CHB05500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4557 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 0.3701 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9524 -0.2410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 0.7229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 0.9811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 0.3701 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 8 1 0 0 0 0 1 13 1 0 0 0 0 M END > (81) 81 > (81) 3-(Trifluoromethoxy)benzyl bromide > (81) 159689-88-0 > (81) CHB05600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7658 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 -0.9791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0602 -1.5902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -0.9791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 1.4652 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (82) 82 > (82) 2-(Difluoromethoxy)benzyl bromide > (82) 85684-64-6 > (82) CHB05700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8908 -1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -3.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -3.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -2.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -3.6041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1852 -4.2152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -3.6041 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -1.1598 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (83) 83 > (83) 3-(Difluoromethoxy)benzyl bromide > (83) 72768-95-7 > (83) CHB05800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5160 -3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -2.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 -2.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -2.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 -3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -2.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.4284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5393 -3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -2.0756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -3.1340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (84) 84 > (84) 4-(Difluoromethoxy)benzyl bromide > (84) 3447-53-8 > (84) CHB05900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -3.1196 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -0.1764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 1.2348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 0.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (85) 85 > (85) 2,5-Difluorobenzyl bromide > (85) 85117-99-3 > (85) CHB06000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.4732 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.3055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 0.9166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -0.9166 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (86) 86 > (86) 2,4-Difluorobenzyl bromide > (86) 23915-07-3 > (86) CHB06100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1588 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -1.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 1.1263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 0.5152 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (87) 87 > (87) 3,5-Difluorobenzyl bromide > (87) 141776-91-2 > (87) CHB06200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9030 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 0.2702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -0.7882 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (88) 88 > (88) 3,4-Difluorobenzyl bromide > (88) 85118-01-0 > (88) CHB06300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9623 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -1.2106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 0.0115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 0.0115 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (89) 89 > (89) 2,3-Difluorobenzyl bromide > (89) 113211-94-2 > (89) CHB06400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4984 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 2.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.3695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.9806 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (90) 90 > (90) 2,6-Difluorobenzyl bromide > (90) 85118-00-9 > (90) CHB06500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8166 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.7825 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 0.6617 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 0.0506 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (91) 91 > (91) 3,5-Dibromobenzyl bromide > (91) 56908-88-4 > (91) CHB06600 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.1072 -1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -1.3742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7152 -2.0798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -0.6686 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -1.3742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -0.1521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0127 -0.5049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.4590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 0.2007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.9853 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 3 12 1 0 0 0 0 1 16 1 0 0 0 0 M END > (92) 92 > (92) 2,4-Bis(trifluoromethyl)benzyl bromide > (92) 140690-56-8 > (92) CHB06700 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9257 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -1.7846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8089 -1.0790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -2.4902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -1.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.7846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6313 -1.0790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -1.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -2.4902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 0.0486 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 3 12 1 0 0 0 0 1 16 1 0 0 0 0 M END > (93) 93 > (93) 2,5-Bis(trifluoromethyl)benzyl bromide > (93) 302911-98-4 > (93) CHB06800 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 1.7031 -2.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -0.3938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3142 -0.7466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.0410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.2172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -1.6159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4137 -2.3215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -1.6159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.9104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -2.8381 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 1 16 1 0 0 0 0 M END > (94) 94 > (94) 3,5-Bis(trifluoromethyl)benzyl bromide > (94) 32247-96-4 > (94) CHB06900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6839 -0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 0.3150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -2.1292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.5182 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (95) 95 > (95) 2,6-Dichlorobenzyl bromide > (95) 20443-98-5 > (95) CHB07000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1078 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 1.9214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 0.5102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 0.8630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (96) 96 > (96) 3,4-Dichlorobenzyl bromide > (96) 18880-04-1 > (96) CHB07100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4387 2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 0.8498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 2.0720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 2.0720 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (97) 97 > (97) 2,3-Dichlorobenzyl bromide > (97) 57915-78-3 > (97) CHB07200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8976 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -0.3023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 1.1089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.0505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (98) 98 > (98) 2,5-Dichlorobenzyl bromide > (98) 85482-13-9 > (98) CHB07300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.3482 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 0.5695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 1.7916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.7916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -0.0416 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (99) 99 > (99) 2,3,4-Trifluorobenzyl bromide > (99) 157911-55-2 > (99) CHB07400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4946 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 -0.5181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 0.8931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 0.8931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 -0.1653 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (100) 100 > (100) 2,4,5-Trifluorobenzyl bromide > (100) 157911-56-3 > (100) CHB07500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8794 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 0.0998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 0.0998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 1.3220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.3220 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (101) 101 > (101) 2,3,6-Trifluorobenzyl bromide > (101) 151412-02-1 > (101) CHB07600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6778 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -0.0868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -1.3089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.0868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 1.7464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (102) 102 > (102) 2,3,5-Trifluorobenzyl bromide > (102) 226717-83-5 > (102) CHB07700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8545 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 1.4117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 0.1896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -1.0325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 0.8006 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (103) 103 > (103) 3,4,5-Trifluorobenzyl bromide > (103) 220141-72-0 > (103) CHB07800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2274 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 1.5971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 0.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 -0.8471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -0.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (104) 104 > (104) 2,4,6-Trifluorobenzyl bromide > (104) 151411-98-2 > (104) CHB07900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.6587 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.8541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4580 -0.1485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -1.5597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -0.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -0.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 0.3680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (105) 105 > (105) 2-Fluoro-5-trifluoromethylbenzyl chloride > (105) 883543-26-8 > (105) CHB08000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2246 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 0.5757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -0.8355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1331 -1.4465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -1.1883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -0.2244 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.4827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (106) 106 > (106) 3-Trifluoromethyl-4-fluorobenzyl chloride > (106) 67515-62-2 > (106) CHB08100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3150 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 -0.2187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8018 0.4868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 -0.9243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 -0.2187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -1.4409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 1.0034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (107) 107 > (107) 3-Fluoro-5-trifluoromethylbenzyl chloride > (107) 634151-25-0 > (107) CHB08200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4271 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8383 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.6596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -0.6596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7215 0.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -0.6596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -1.3652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 1.1736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (108) 108 > (108) 2-Trifluoromethyl-5-fluorobenzyl chloride > (108) 832113-94-7 > (108) CHB08300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3424 0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -1.8714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -0.6493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3632 0.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -0.6493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -1.3549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 1.1839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (109) 109 > (109) 2-Trifluoromethyl-4-fluorobenzyl chloride > (109) 248262-29-5 > (109) CHB08400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5386 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -1.6636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (110) 110 > (110) 2,4-Dimethylbenzyl chloride > (110) 824-55-5 > (110) CHB08500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7957 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -1.3006 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (111) 111 > (111) 2,6-Dimethylbenzyl chloride > (111) 5402-60-8 > (111) CHB08600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6744 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -1.4153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (112) 112 > (112) 3,4-Dimethylbenzyl chloride > (112) 102-46-5 > (112) CHB08700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1531 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -0.3343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (113) 113 > (113) 2,3-Dimethylbenzyl chloride > (113) 13651-55-3 > (113) CHB08800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1870 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -0.5424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (114) 114 > (114) 2,5-Dimethylbenzyl chloride > (114) 824-45-3 > (114) CHB08900 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (115) 115 > (115) CHB09000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9664 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 0.2569 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2088 -0.3541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 0.8680 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3192 0.8680 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (116) 116 > (116) 4-Nitrobenzyl bromide > (116) 100-11-8 > (116) CHBW00100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3413 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -1.7669 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -1.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (117) 117 > (117) 3-Chlorobenzyl cyanide > (117) 1529-41-5 > (117) CHB09100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6577 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 2 4 1 0 0 0 0 M END > (118) 118 > (118) 4-Methylphenyl acetonitrile > (118) 2941-61-7 > (118) CHB09111 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3302 -2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -1.1854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7865 -1.8910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -0.4798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -1.1854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 0.0367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -2.4075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (119) 119 > (119) 3-Fluoro-5-trifluoromethylbenzyl cyanide > (119) 239087-12-8 > (119) CHB09121 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6399 -1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 -1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -1.3639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -0.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (120) 120 > (120) 5-Fluoro-2-methylbenzyl cyanide > (120) 80141-97-5 > (120) CHB09131 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4550 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -0.8578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -2.2690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (121) 121 > (121) 5-Chloro-2-fluorobenzyl cyanide > (121) 75279-54-8 > (121) CHB09141 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6879 -1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -1.5115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -1.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (122) 122 > (122) 2-Fluorobenzyl cyanide > (122) 326-62-5 > (122) CHB09200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2698 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -1.8910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (123) 123 > (123) 3-Fluorobenzyl cyanide > (123) 501-00-8 > (123) CHB09300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1107 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -0.1715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (124) 124 > (124) 4-Fluorobenzyl cyanide > (124) 459-22-3 > (124) CHB09400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8564 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -1.3845 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 -1.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (125) 125 > (125) 2-Bromobenzyl cyanide > (125) 19472-74-3 > (125) CHB09500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3139 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 0.0160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (126) 126 > (126) 4-Bromobenzyl cyanide > (126) 16532-79-9 > (126) CHB09600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2113 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -1.0494 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (127) 127 > (127) 3-Bromobenzyl cyanide > (127) 31938-07-5 > (127) CHB09700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3125 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -1.4136 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -1.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (128) 128 > (128) 2-Iodobenzyl cyanide > (128) 40400-15-5 > (128) CHB09800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4881 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -1.1764 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -0.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (129) 129 > (129) 3-Iodobenzyl cyanide > (129) 130723-54-5 > (129) CHB09900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2014 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -0.8861 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (130) 130 > (130) 4-Iodobenzyl cyanide > (130) 51628-12-7 > (130) CHB10000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1092 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 1.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -1.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 3 8 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (131) 131 > (131) 2-Cyanobenzyl cyanide > (131) 3759-28-2 > (131) CHB10100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6931 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -1.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -1.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (132) 132 > (132) 2-Methoxybenzyl cyanide > (132) 7035-03-2 > (132) CHB10200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1042 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (133) 133 > (133) 4-Methoxybenzyl cyanide > (133) 104-47-2 > (133) CHB10300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0432 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 0.1241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (134) 134 > (134) 3-Methoxybenzyl cyanide > (134) 19924-43-7 > (134) CHB10400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1024 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 1.1806 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -0.0416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -0.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (135) 135 > (135) 2,3-Dichlorobenzyl cyanide > (135) 3218-45-9 > (135) CHB10500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3171 -0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 1.2693 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -0.1419 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 0.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (136) 136 > (136) 3,4-Dichlorobenzyl cyanide > (136) 3218-49-3 > (136) CHB10600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.2284 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -0.3405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 1.7763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 0.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (137) 137 > (137) 2,4-Dichlorobenzyl cyanide > (137) 6306-60-1 > (137) CHB10700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.9784 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -0.3023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 1.1089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 0.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (138) 138 > (138) 2,5-Dichlorobenzyl cyanide > (138) 3218-50-6 > (138) CHB10800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2757 -0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -0.1353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 1.0868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 -0.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (139) 139 > (139) 2,6-Dichlorobenzyl cyanide > (139) 3215-64-3 > (139) CHB10900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3927 1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7240 0.6661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -0.0395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.7451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 1.1826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 12 13 3 0 0 0 0 1 12 1 0 0 0 0 M END > (140) 140 > (140) m-Trifluoromethylbenzyl cyanide > (140) 2338-76-3 > (140) CHB11000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5074 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.7562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3150 -1.4618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -0.7562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.0506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 12 13 3 0 0 0 0 1 12 1 0 0 0 0 M END > (141) 141 > (141) p-Trifluoromethylbenzyl cyanide > (141) 2338-75-2 > (141) CHB11100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4040 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -0.9631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3016 -0.2575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.9631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -1.6687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 12 13 3 0 0 0 0 1 12 1 0 0 0 0 M END > (142) 142 > (142) o-Trifluoromethylbenzyl cyanide > (142) 3038-47-9 > (142) CHB11200 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3876 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 1.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -2.0277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0570 -1.6749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -2.3804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -2.6387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -0.8055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3292 -0.0999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -0.8055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -1.5111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 5 14 1 0 0 0 0 M END > (143) 143 > (143) 2,4-Bis(trifluoromethyl)phenylacetonitrile > (143) 201789-28-8 > (143) CHB11300 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.5208 0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 0.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -2.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -2.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -1.7777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2848 -1.0721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -2.4832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -1.7777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -1.7777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5376 -1.0721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -1.7777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -2.4832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 5 14 1 0 0 0 0 M END > (144) 144 > (144) 2,5-Bis(trifluoromethyl)phenylacetonitrile > (144) 302911-99-5 > (144) CHB11400 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1455 -1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -1.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 0.6062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7566 0.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 0.9590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.2172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 -0.6159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9712 -1.3215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 -0.6159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 0.0896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -1.8381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 16 17 3 0 0 0 0 1 16 1 0 0 0 0 M END > (145) 145 > (145) 3,5-Bis(trifluoromethyl)benzyl cyanide > (145) 85068-32-2 > (145) CHB11500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0579 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 0.7348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.6764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (146) 146 > (146) 3-Fluoro-4-chlorobenzyl cyanide > (146) 251570-03-3 > (146) CHB11600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2982 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -1.3688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.7480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -0.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (147) 147 > (147) 2-Chloro-4-fluorobenzyl cyanide > (147) 75279-56-0 > (147) CHB11700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2029 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 -1.4634 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.6534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.7578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (148) 148 > (148) 2-Fluoro-4-chlorobenzyl cyanide > (148) 75279-53-7 > (148) CHB11800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9621 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 0.4568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 -0.9544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -0.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (149) 149 > (149) 3-Chloro-4-fluorobenzyl cyanide > (149) 658-98-0 > (149) CHB11900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.3274 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.0271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 2.0896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 0.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (150) 150 > (150) 3-Chloro-5-fluorobenzyl cyanide > (150) 493038-93-0 > (150) CHB12000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3253 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 0.3236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 1.7348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (151) 151 > (151) 2-Chloro-5-fluorobenzyl cyanide > (151) 395675-23-7 > (151) CHB12100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3038 -0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 -0.3865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 0.8356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.3865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (152) 152 > (152) 3-Chloro-2-fluorobenzyl cyanide > (152) 261762-98-5 > (152) CHB12200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8323 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.4868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.0757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 0.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (153) 153 > (153) 3,4-Difluorobenzyl cyanide > (153) 658-99-1 > (153) CHB12300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5482 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.3376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 -0.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (154) 154 > (154) 3,5-Difluorobenzyl cyanide > (154) 122376-76-5 > (154) CHB12400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.4545 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.2480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -0.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (155) 155 > (155) 2,4-Difluorobenzyl cyanide > (155) 656-35-9 > (155) CHB12500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1677 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 0.8981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -0.3240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -0.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (156) 156 > (156) 2,3-Difluorobenzyl cyanide > (156) 145689-34-5 > (156) CHB12600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2982 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.9535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 0.4577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -0.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (157) 157 > (157) 2,5-Difluorobenzyl cyanide > (157) 69584-87-8 > (157) CHB12700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1851 1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 1.0197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 2.2418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 1.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (158) 158 > (158) 2,6-Difluorobenzyl cyanide > (158) 654-01-3 > (158) CHB12800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3239 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -0.1871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4407 -0.8927 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 0.5185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.1871 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 -0.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 8 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (159) 159 > (159) 2-Trifluoromethoxybenzyl cyanide > (159) 137218-25-8 > (159) CHB12900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9363 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -0.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -1.1826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7662 -1.7936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -0.5715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -1.5354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -1.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (160) 160 > (160) 4-Trifluoromethoxybenzyl cyanide > (160) 49561-96-8 > (160) CHB13000 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.5704 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -1.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -1.0695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1321 -0.4585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -1.6806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 8 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (161) 161 > (161) 3-Trifluoromethoxybenzyl cyanide > (161) 108307-56-8 > (161) CHB13100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7996 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -1.4662 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -0.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (162) 162 > (162) 3-Fluoro-4-methoxybenzyl cyanide > (162) 404-90-0 > (162) CHB13200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4494 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 0.6735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -0.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (163) 163 > (163) 3-Methoxy-4-fluorobenzyl cyanide > (163) 850565-37-6 > (163) CHB13300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9045 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 1.0407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -0.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 1.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (164) 164 > (164) 2-Methoxy-6-fluorobenzyl cyanide > (164) 500912-18-5 > (164) CHB13400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5520 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 0.9547 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -0.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 0.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (165) 165 > (165) 5-Methoxy-2-fluorobenzyl cyanide > (165) 672931-28-1 > (165) CHB13500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 5.4615 -1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -2.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -2.9793 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 -2.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 -1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8727 -1.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (166) 166 > (166) 2-Methoxy-5-fluorobenzyl cyanide > (166) 501008-41-9 > (166) CHB13600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8333 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -1.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 0.5909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -1.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -0.8203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (167) 167 > (167) 4-Methoxy-2-fluorobenzyl cyanide > (167) 749934-29-0 > (167) CHB13700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1941 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -1.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -1.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -1.1517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 -1.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 -2.3738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (168) 168 > (168) 2-Methoxy-4-fluorobenzyl cyanide > (168) 886498-56-2 > (168) CHB13800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9452 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -1.3688 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.7480 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -0.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (169) 169 > (169) 3,5-Dibromobenzyl cyanide > (169) 188347-48-0 > (169) CHB13900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1164 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.4938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0004 1.1994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.2118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 0.4938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.4938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 1.7159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (170) 170 > (170) 2-Fluoro-5-trifluoromethylbenzyl cyanide > (170) 220227-59-8 > (170) CHB14000 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 3.3857 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 0.7924 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -0.6188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2943 -1.2299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.9716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -0.0078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 0.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (171) 171 > (171) 3-Trifluoromethyl-4-fluorobenzyl cyanide > (171) 220239-65-6 > (171) CHB14100 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.9146 1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 0.3765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 0.3765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6202 1.0821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.3765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 -0.3291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 2.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (172) 172 > (172) 2-Trifluoromethyl-5-fluorobenzyl cyanide > (172) 242812-09-5 > (172) CHB14200 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7493 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -1.6424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -0.4203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4549 0.2853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -0.4203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -1.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 2.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (173) 173 > (173) 2-Trifluoromethyl-4-fluorobenzyl cyanide > (173) 80141-94-2 > (173) CHB14300 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.4368 2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 0.7848 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2688 1.4904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 0.0792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 0.7848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 2.0070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 3.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 3 12 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (174) 174 > (174) 2-Fluoro-6-trifluoromethylbenzyl cyanide > (174) 179946-34-0 > (174) CHB14400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2656 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 0.6188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3824 -0.0868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 1.3244 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 0.6188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 1.8409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 1.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 3 12 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (175) 175 > (175) 2-Fluoro-3-trifluoromethylbenzyl cyanide > (175) 239087-10-6 > (175) CHB14500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0143 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -1.2459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 0.1653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 0.8709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -0.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (176) 176 > (176) 2,3,4-Trifluorobenzyl cyanide > (176) 243666-13-9 > (176) CHB14600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0476 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -0.3931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 1.0181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 1.0181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (177) 177 > (177) 2,4,5-Trifluorobenzyl cyanide > (177) 220141-74-2 > (177) CHB14700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4621 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 0.4436 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 0.4436 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 1.6657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (178) 178 > (178) 2,3,6-Trifluorobenzyl cyanide > (178) 114152-21-5 > (178) CHB14800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7052 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -1.0034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.4409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 1.4409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -1.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (179) 179 > (179) 2,3,5-Trifluorobenzyl cyanide > (179) 243666-14-0 > (179) CHB14900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6468 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 1.6209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 0.9153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -0.4959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 0.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (180) 180 > (180) 3,4,5-Trifluorobenzyl cyanide > (180) 220228-03-5 > (180) CHB15000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9260 1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 2.3063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 0.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 0.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (181) 181 > (181) 2,4,6-Trifluorobenzyl cyanide > (181) 220227-80-5 > (181) CHB15100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1973 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 0.6766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6251 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 12 13 3 0 0 0 0 1 12 1 0 0 0 0 M END > (182) 182 > (182) 4-tert-Butylbenzyl cyanide > (182) 3288-99-1 > (182) CHB15200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0968 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 0.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 1.8463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 6 11 1 0 0 0 0 M END > (183) 183 > (183) 2-Fluorophenylacetic acid > (183) 451-82-1 > (183) CHB15300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6044 1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 1.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 2.5464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 M END > (184) 184 > (184) 4-Bromophenylacetic acid > (184) 1878-68-8 > (184) CHB15311 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4822 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 2.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 1.1373 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 7 11 1 0 0 0 0 M END > (185) 185 > (185) 3-Bromophenylacetic acid > (185) 1878-67-7 > (185) CHB15321 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4993 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 0.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 0.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 1.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 7 13 1 0 0 0 0 M END > (186) 186 > (186) 3-Hydroxy-4-methoxyphenylacetic acid > (186) 1131-94-8 > (186) CHB15331 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.6263 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 0.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 3.2502 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 7 13 1 0 0 0 0 M END > (187) 187 > (187) 3-Bromo-4-methoxyphenylacetic acid > (187) 774-81-2 > (187) CHB15341 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9440 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (188) 188 > (188) 2-Methylhydrocinnamic acid > (188) 22084-89-5 > (188) CHB15351 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9112 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 2.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 1.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (189) 189 > (189) 2-Methylcinnamic acid > (189) 2373-76-4 > (189) CHB15361 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7575 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 2.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 1.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 2.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 1.6784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 0.9728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (190) 190 > (190) 2,3-Difluorophenylacetic acid > (190) 145689-41-4 > (190) CHB15371 $$$$ -ISIS- 01071015322D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6153 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -0.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 0.6311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5598 -0.0745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 1.3367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 0.6311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.8532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1680 1.5004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 2.4643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 2.2060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 8 11 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 6 15 1 0 0 0 0 M END > (191) 191 > (191) 2,4-Ditrifluoromethylphenylacetic acid > (191) 177952-39-5 > (191) CHB15381 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4360 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 0.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.4609 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6193 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.8137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3972 -0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 11 1 0 0 0 0 6 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (192) 192 > (192) 2-Methyl-3-nitrophenylacetic acid > (192) 23876-15-5 > (192) CHB15391 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4096 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -0.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -0.2065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 7 11 1 0 0 0 0 M END > (193) 193 > (193) 3-Fluorophenylacetic acid > (193) 331-25-9 > (193) CHB15400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6249 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -0.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -0.0815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 1.3297 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 1.3297 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (194) 194 > (194) 2-Bromo-4,5-difluorophenylacetic acid > (194) 883502-07-6 > (194) CHB15411 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4030 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 1.4214 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (195) 195 > (195) 2-Bromo-5-chlorophenylacetic acid > (195) 98041-69-1 > (195) CHB15421 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.0613 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -0.5905 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 1.5263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (196) 196 > (196) 2-Bromo-4-chlorophenylacetic acid > (196) 52864-56-9 > (196) CHB15431 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6280 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 0.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 2.5025 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 6 11 1 0 0 0 0 M END > (197) 197 > (197) 2-Bromophenylacetic acid > (197) 18698-97-0 > (197) CHB15441 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6698 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -0.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 1.0193 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 -0.3919 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (198) 198 > (198) 3-Bromo-4-fluorophenylacetic acid > (198) 194019-11-9 > (198) CHB15451 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4374 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 0.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 0.6249 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 2.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (199) 199 > (199) 2-Chloro-4-fluorophenylacetic acid > (199) 177985-32-9 > (199) CHB15461 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7186 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 2.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 2.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 2.3881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 M END > (200) 200 > (200) 4-Fluorophenylacetic acid > (200) 405-50-5 > (200) CHB15500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1926 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -0.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 2.2504 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 6 11 1 0 0 0 0 M END > (201) 201 > (201) 2-Iodophenylacetic acid > (201) 18698-96-9 > (201) CHB15600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0092 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 2.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 0.9789 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 7 11 1 0 0 0 0 M END > (202) 202 > (202) 3-Iodophenylacetic acid > (202) 1878-69-9 > (202) CHB15700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2815 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 1.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 1.7360 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 M END > (203) 203 > (203) 4-Iodophenylacetic acid > (203) 1798-06-7 > (203) CHB15800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0557 2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 2.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 0.2223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1141 0.9279 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 0.2223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.4832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 11 1 0 0 0 0 M END > (204) 204 > (204) 2-(Trifluoromethyl)phenylacetic acid > (204) 3038-48-0 > (204) CHB15900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.5630 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 1.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 1.0666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1395 0.4555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 0.7138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 1.6776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 1 0 0 0 0 M END > (205) 205 > (205) 3-(Trifluoromethyl)phenylacetic acid > (205) 351-35-9 > (205) CHB16000 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1625 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 2.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 2.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 1.4272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3376 0.7216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 1.4272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 2.1327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 8 11 1 0 0 0 0 M END > (206) 206 > (206) 4-(Trifluoromethyl)phenylacetic acid > (206) 32857-62-8 > (206) CHB16100 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4008 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 2.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 1.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 1.9671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4216 2.6727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 1.9671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 1.2615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 6 11 1 0 0 0 0 M END > (207) 207 > (207) 2-(Trifluoromethoxy)phenylacetic acid > (207) 220239-67-8 > (207) CHB16200 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2706 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 0.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 0.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 0.8076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7485 0.1965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 1.1604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 1.4186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 7 11 1 0 0 0 0 M END > (208) 208 > (208) 3-(Trifluoromethoxy)phenylacetic acid > (208) 203302-97-0 > (208) CHB16300 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9255 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 1.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 0.8499 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0936 1.4609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 0.4971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.2388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 8 11 1 0 0 0 0 M END > (209) 209 > (209) 4-(Trifluoromethoxy)phenylacetic acid > (209) 4315-7-5 > (209) CHB16400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1617 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 1.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 0.6493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -0.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (210) 210 > (210) 2,3-Difluorophenylacetic acid > (210) 360-03-2 > (210) CHB16500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3728 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.5624 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 2.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (211) 211 > (211) 2,4-Difluorophenylacetic acid > (211) 81228-09-3 > (211) CHB16600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1272 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 2.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 1.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 1.1665 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 2.5776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (212) 212 > (212) 2,5-Difluorophenylacetic acid > (212) 85068-27-5 > (212) CHB16700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4921 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 3.2817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 0.8374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (213) 213 > (213) 2,6-Difluorophenylacetic acid > (213) 85068-28-6 > (213) CHB16800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0992 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -0.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 1.0193 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -0.3919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (214) 214 > (214) 3,4-Difluorophenylacetic acid > (214) 658-93-5 > (214) CHB16900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6520 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 2.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 2.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 1.1616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 3.2784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (215) 215 > (215) 3,5-Difluorophenylacetic acid > (215) 105184-38-1 > (215) CHB17000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7221 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 1.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 0.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 1.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 1.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 0.4498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (216) 216 > (216) 3-Fluoro-4-hydroxyphenylacetic acid > (216) 458-09-3 > (216) CHB17100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0347 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 0.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 0.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 1.8483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 7 13 1 0 0 0 0 M END > (217) 217 > (217) 3-Fluoro-4-methoxyphenylacetic acid > (217) 452-14-2 > (217) CHB17200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.2822 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 2.0613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 6 13 1 0 0 0 0 M END > (218) 218 > (218) 2-Fluoro-6-methoxyphenylacetic acid > (218) 500912-16-9 > (218) CHB17300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1205 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -1.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -0.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -1.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 0.5888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 6 13 1 0 0 0 0 M END > (219) 219 > (219) 2-Fluoro-4-methoxyphenylacetic acid > (219) 883531-28-0 > (219) CHB17400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.1624 1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 1.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 2.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 1.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 2.9329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 M END > (220) 220 > (220) 4-Fluoro-3-methoxyphenylacetic acid > (220) 78495-65-5 > (220) CHB17500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7811 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 0.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 1.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 0.3458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 1.7570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 2.4626 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (221) 221 > (221) 2,3,4-Trifluorophenylacetic acid > (221) 243666-12-8 > (221) CHB17600 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.4013 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -0.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -0.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -0.7542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 1.6900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 1.6900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (222) 222 > (222) 2,3,5-Trifluorophenylacetic acid > (222) 132992-28-0 > (222) CHB17700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.4043 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 0.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 1.4445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 2.1501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (223) 223 > (223) 2,3,6-Trifluorophenylacetic acid > (223) 114152-23-7 > (223) CHB17800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3728 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 2.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 1.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 1.1644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 2.5756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 2.5756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (224) 224 > (224) 2,4,5-Trifluorophenylacetic acid > (224) 209995-38-0 > (224) CHB17900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3179 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 1.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 1.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 2.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 0.2499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 0.2499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (225) 225 > (225) 2,4,6-Trifluorophenylacetic acid > (225) 209991-63-9 > (225) CHB18000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.5700 0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 1.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 0.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.6513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 1.9457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 0.5345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > (226) 226 > (226) 3,4,5-Trifluorophenylacetic acid > (226) 209991-62-8 > (226) CHB18100 $$$$ -ISIS- 01071015322D 18 18 0 0 0 0 0 0 0 0999 V2000 1.8709 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 0.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 2.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 1.8372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.5428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 2.8011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 0.9679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9515 0.2623 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 0.9679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 1.6735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 11 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 15 1 0 0 0 0 M END > (227) 227 > (227) 3,5-Bis(trifluoromethyl)phenylacetic acid > (227) 85068-33-3 > (227) CHB18200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6781 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 11 1 0 0 0 0 M END > (228) 228 > (228) 4-n-Propylphenylacetic acid > (228) 26114-12-5 > (228) CHB18300 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.5206 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 11 1 0 0 0 0 M END > (229) 229 > (229) 4-n-Pentylphenylacetic acid > (229) 14377-21-0 > (229) CHB18400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6778 2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 2.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 2.0748 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (230) 230 > (230) m-Chlorobenzaldehyde > (230) 587-04-2 > (230) CHB18500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4217 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 1.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > (231) 231 > (231) 2-Tolualdehyde > (231) 529-20-4 > (231) CHB18511 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5418 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 1.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 2.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (232) 232 > (232) 4-Hydroxy-3-iodobenzaldehyde > (232) 60032-63-5 > (232) CHB18521 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4848 2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (233) 233 > (233) 2,5-Dimethoxybenzaldehyde > (233) 93-02-7 > (233) CHB18531 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7284 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 1.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (234) 234 > (234) 3-Methylbenzaldehyde > (234) 620-23-5 > (234) CHB18541 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6322 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -0.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (235) 235 > (235) 2,4-Dimethoxybenzaldehyde > (235) 613-45-6 > (235) CHB18551 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1891 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -0.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -1.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 5 11 1 0 0 0 0 13 14 1 0 0 0 0 3 13 1 0 0 0 0 M END > (236) 236 > (236) 2,4,5-Trimethoxybenzaldehyde > (236) 4460-86-0 > (236) CHB18561 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2320 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (237) 237 > (237) 4-Methylbenzaldehyde > (237) 104-87-0 > (237) CHB18571 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5324 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (238) 238 > (238) 2,6-Dimethoxybenzaldehyde > (238) 3392-97-0 > (238) CHB18581 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5651 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -0.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 M END > (239) 239 > (239) 3-Methoxybenzaldehyde > (239) 591-31-1 > (239) CHB18591 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.7880 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 1.9805 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 M END > (240) 240 > (240) o-Bromobenzaldehyde > (240) 6630-33-7 > (240) CHB18600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9390 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 2.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 1.8672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5053 1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 2.2199 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (241) 241 > (241) 3-Nitrobenzaldehyde > (241) 99-61-6 > (241) CHB18611 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9120 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 1.7510 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.2631 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 M END > (242) 242 > (242) 4-Dimethylaminobenzaldehyde > (242) 100-10-7 > (242) CHB18621 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.0177 1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 1.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 1.1864 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (243) 243 > (243) 4-Fluorobenzaldehyde > (243) 2615-30-4 > (243) CHB18631 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6562 0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (244) 244 > (244) 2-Hydroxy-5-methoxybenzaldehyde > (244) 672-13-9 > (244) CHB18641 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9108 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 1.8820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 0.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 3 0 0 0 0 4 10 1 0 0 0 0 M END > (245) 245 > (245) 3-Cyano-4-fluorobenzaldehyde > (245) 218301-22-5 > (245) CHB18651 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.5812 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 2.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 0.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 0.4548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5451 -0.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 0.8076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 0.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 9 1 0 0 0 0 5 14 1 0 0 0 0 M END > (246) 246 > (246) 4-Hydroxy-2-(trifluoromethoxy)benzaldehyde > (246) 1017083-37-2 > (246) CHB18661 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0679 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 1.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 -0.2993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1263 0.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -0.9103 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (247) 247 > (247) 2-Nitrobenzaldehyde > (247) 552-89-6 > (247) CHB18671 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4733 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 0.6653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7019 0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 1.2763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (248) 248 > (248) 4-Nitrobenzaldehyde > (248) 555-16-8 > (248) CHB18681 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5390 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 0.8922 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (249) 249 > (249) 2-Bromo-5-hydroxybenzaldehyde > (249) 2973-80-0 > (249) CHB18691 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2293 0.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 0.5756 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (250) 250 > (250) m-Bromobenzaldehyde > (250) 3132-99-8 > (250) CHB18700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 4.8218 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0439 -1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0439 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -2.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 -3.3460 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -1.9349 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (251) 251 > (251) 2-Bromo-5-chlorobenzaldehyde > (251) 84459-33-6 > (251) CHB18711 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3390 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 2.5721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (252) 252 > (252) 2-Chloro-4-bromobenzaldehyde > (252) 158435-41-7 > (252) CHB18721 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9762 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (253) 253 > (253) 2,6-Dimethylbenzaldehyde > (253) 1123-56-4 > (253) CHB18731 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0490 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.7300 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -0.7300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3434 1.7143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -0.7300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (254) 254 > (254) 2,6-Dichloro-3-nitrobenzaldehyde > (254) 5866-97-7 > (254) CHB18741 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1620 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -0.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -2.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 5 11 1 0 0 0 0 13 14 1 0 0 0 0 4 13 1 0 0 0 0 M END > (255) 255 > (255) 3,4,5-Trimethoxybenzaldehyde > (255) 86-81-7 > (255) CHB18751 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9263 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -0.8063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 M END > (256) 256 > (256) 2-Bromobenzene-1,3-dialdehyde > (256) 79839-49-9 > (256) CHB18761 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6237 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -0.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -0.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0788 -1.2985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -0.0764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -1.0403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 0.3709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 9 1 0 0 0 0 4 14 1 0 0 0 0 M END > (257) 257 > (257) 3-Chloro-4-trifluoromethoxybenzaldehyde > (257) 83279-39-4 > (257) CHB18771 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8582 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -0.1491 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2002 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 0.4619 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2694 -1.3712 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 9 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (259) 259 > (259) 4-Bromo-2-nitrobenzaldehyde > (259) 5551-12-2 > (259) CHB18791 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4348 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 1.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 0.6885 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (260) 260 > (260) p-Bromobenzaldehyde > (260) 1122-91-4 > (260) CHB18800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9844 2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 1.1150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1012 1.8206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 0.4094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 1.1150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.1150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (261) 261 > (261) 2-Bromo-5-(trifluoromethyl)benzaldehyde > (261) 875664-28-1 > (261) CHB18811 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9219 1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 1.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (262) 262 > (262) 2,3-Dimethylbenzaldehyde > (262) 5779-93-1 > (262) CHB18821 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3754 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -0.3808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7414 0.3247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -1.0864 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -0.3808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -0.3808 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (263) 263 > (263) 2-Chloro-5-(trifluoromethyl)benzaldehyde > (263) 82386-89-8 > (263) CHB18831 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2548 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 1.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -0.0228 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 6 11 1 0 0 0 0 M END > (264) 264 > (264) 5-Bromo-2-methoxybenzaldehyde > (264) 25016-01-7 > (264) CHB18841 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.1618 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -0.3084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6352 0.3027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -0.9195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -0.6612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 1.1028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 M END > (265) 265 > (265) 4-Chloro-3-(trifluoromethyl)benzaldehyde > (265) 34328-46-6 > (265) CHB18851 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 4.4552 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 1.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 1.8553 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6912 2.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 1.8553 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7496 -0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (266) 266 > (266) 2-Hydroxy-5-nitrobenzaldehyde > (266) 97-51-8 > (266) CHB18861 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6729 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 0.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -0.5615 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (267) 267 > (267) p-Chlorobenzaldehyde > (267) 104-88-1 > (267) CHB18871 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1491 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -1.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -1.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (268) 268 > (268) 3,4-Dimethoxy benzaldehyde > (268) 120-14-9 > (268) CHB18881 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3801 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 M END > (269) 269 > (269) 4-Methoxybenzaldehyde > (269) 123-11-5 > (269) CHB18891 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2254 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -1.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -2.2883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 3 0 0 0 0 4 9 1 0 0 0 0 M END > (270) 270 > (270) m-Cyanobenzaldehyde > (270) 24964-64-5 > (270) CHB18900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0423 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 0.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 0.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (271) 271 > (271) 2,5-Dimethoxy benzaldehyde > (271) 1194-98-5 > (271) CHB18911 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6195 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 0.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 3 0 0 0 0 5 9 1 0 0 0 0 M END > (272) 272 > (272) p-Cyanobenzaldehyde > (272) 105-07-7 > (272) CHB19000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0234 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 1 7 1 0 0 0 0 9 10 2 0 0 0 0 2 9 1 0 0 0 0 M END > (273) 273 > (273) o-Phthalaldehyde > (273) 643-79-8 > (273) CHB19100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4579 -0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 -0.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -1.4606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -0.2385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (274) 274 > (274) 2,3-Dichlorobenzaldehyde > (274) 6334-18-5 > (274) CHB19200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4115 -2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -1.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -2.0169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -0.6057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (275) 275 > (275) 2,5-Dichlorobenzaldehyde > (275) 6361-23-5 > (275) CHB19300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5820 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -0.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 0.3318 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -1.0794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (276) 276 > (276) 3,4-Dichlorobenzaldehyde > (276) 6287-38-3 > (276) CHB19400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9430 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -1.5355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 0.9088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (277) 277 > (277) 3,5-Dichlorobenzaldehyde > (277) 10203-08-4 > (277) CHB19500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0652 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -1.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -0.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 0.2596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (278) 278 > (278) 2-Fluoro-4-bromobenzaldehyde > (278) 57848-46-1 > (278) CHB19600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3927 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -2.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -1.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.2404 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (279) 279 > (279) 2-Bromo-4-fluorobenzaldehyde > (279) 59142-68-6 > (279) CHB19700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2395 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 -0.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 0.5202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -0.8910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (280) 280 > (280) 3-Bromo-4-fluorobenzaldehyde > (280) 77771-02-9 > (280) CHB19800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4895 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 0.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -0.3306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 1.0806 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (281) 281 > (281) 4-Bromo-3-fluorobenzaldehyde > (281) 133059-43-5 > (281) CHB19900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7341 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -0.9075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 1.5367 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (282) 282 > (282) 3-Bromo-5-fluorobenzaldehyde > (282) 188813-02-7 > (282) CHB20000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1457 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.9535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.4577 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (283) 283 > (283) 2-Bromo-5-fluorobenzaldehyde > (283) 94569-84-3 > (283) CHB20100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4297 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -0.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.6139 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 0.7973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (284) 284 > (284) 2-Fluoro-5-bromobenzaldehyde > (284) 93777-26-5 > (284) CHB20200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8229 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -1.2416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -0.0195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (285) 285 > (285) 2-Fluoro-4-chlorobenzaldehyde > (285) 61072-56-8 > (285) CHB20300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9299 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 1.5493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 0.1382 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (286) 286 > (286) 3-Fluoro-4-chlorobenzaldehyde > (286) 5527-95-7 > (286) CHB20400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9591 -0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 0.9839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -0.4273 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (287) 287 > (287) 3-Chloro-4-fluorobenzaldehyde > (287) 34328-61-5 > (287) CHB20500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1100 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 1.3532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 0.1311 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (288) 288 > (288) 3-Chloro-2-fluorobenzaldehyde > (288) 85070-48-0 > (288) CHB20600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0572 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 0.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -0.3315 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.0797 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (289) 289 > (289) 2-Fluoro-5-chlorobenzaldehyde > (289) 96515-79-6 > (289) CHB20700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5126 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -0.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -0.3931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 1.0181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (290) 290 > (290) 2-Chloro-5-fluorobenzaldehyde > (290) 84194-30-9 > (290) CHB20800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7241 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -0.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 1.4379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -1.0063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (291) 291 > (291) 2-Chloro-6-fluorobenzaldehyde > (291) 387-45-1 > (291) CHB20900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0326 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 1.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -0.1575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.2867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (292) 292 > (292) 3-Chloro-5-fluorobenzaldehyde > (292) 90390-49-1 > (292) CHB21000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2032 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 1.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 1.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 0.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 1.3188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 2.5409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (293) 293 > (293) 2-Chloro-4-fluorobenzaldehyde > (293) 84194-36-5 > (293) CHB21100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2686 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 0.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 1.3931 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -0.0181 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (294) 294 > (294) 3,4-Dibromobenzaldehyde > (294) 74003-55-7 > (294) CHB21200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6737 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -1.6305 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 0.8138 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (295) 295 > (295) 3,5-Dibromobenzaldehyde > (295) 56990-02-4 > (295) CHB21300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0851 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -1.2680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -1.2680 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8791 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (296) 296 > (296) 2-Nitro-5-chlorobenzaldehyde > (296) 6628-86-0 > (296) CHB21400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2990 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 1.0699 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4650 1.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 1.0699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5934 -1.3744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (297) 297 > (297) 2-Chloro-5-nitrobenzaldehyde > (297) 6361-21-3 > (297) CHB21500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9119 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 1.6242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 0.2130 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5324 -0.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.5658 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (298) 298 > (298) 3-Nitro-4-chlorobenzaldehyde > (298) 16588-34-4 > (298) CHB21600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6073 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 1.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.4659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -0.2437 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6656 0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -0.8548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (299) 299 > (299) 2-Nitro-4-chlorobenzaldehyde > (299) 5551-11-1 > (299) CHB21700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1324 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -0.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 1.0914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.3529 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1324 -1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.9639 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (300) 300 > (300) 2-Nitro-6-chlorobenzaldehyde > (300) 6361-22-4 > (300) CHB21800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7344 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 0.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -1.1451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -1.1451 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7928 -0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 -1.7562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (301) 301 > (301) 2-Nitro-5-fluorobenzaldehyde > (301) 395-81-3 > (301) CHB21900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9119 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -0.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 0.5617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -0.8495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5324 -1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4967 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (302) 302 > (302) 3-Nitro-4-fluorobenzaldehyde > (302) 42564-51-2 > (302) CHB22000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6121 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -0.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -1.9594 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 0.4848 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2103 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 1.0959 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (303) 303 > (303) 5-Nitro-2-fluorobenzaldehyde > (303) 27996-87-8 > (303) CHB22100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8801 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -1.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 0.5096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (304) 304 > (304) 3-Fluoro-4-methoxybenzaldehyde > (304) 351-54-2 > (304) CHB22200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2547 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -0.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 0.7672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (305) 305 > (305) 3-Methoxy-4-fluorobenzaldehyde > (305) 128495-46-5 > (305) CHB22300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9062 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 1.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 2.8901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (306) 306 > (306) 2-Fluoro-5-methoxybenzaldehyde > (306) 105728-90-3 > (306) CHB22400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2175 2.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 2.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 0.9731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 0.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (307) 307 > (307) 2-Methoxy-5-fluorobenzaldehyde > (307) 19415-51-1 > (307) CHB22500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1630 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 0.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -0.9655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (308) 308 > (308) 2-Methoxy-6-fluorobenzaldehyde > (308) 146137-74-8 > (308) CHB22600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0845 -0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -0.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 0.9805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (309) 309 > (309) 2-Fluoro-4-methoxybenzaldehyde > (309) 331-64-6 > (309) CHB22700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4198 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -0.0521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (310) 310 > (310) 2-Methoxy-4-fluorobenzaldehyde > (310) 450-83-9 > (310) CHB22800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6901 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (311) 311 > (311) 2-Fluoro-3-methoxybenzaldehyde > (311) 103438-88-6 > (311) CHB22900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8244 -0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.9839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (312) 312 > (312) 2-Fluoro-5-hydroxybenzaldehyde > (312) 103438-84-2 > (312) CHB23000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1749 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -0.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -0.8910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (313) 313 > (313) 5-Fluoro-2-hydroxybenzaldehyde > (313) 347-54-6 > (313) CHB23100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.7876 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -0.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.8014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (314) 314 > (314) 3-Fluoro-4-hydroxybenzaldehyde > (314) 405-05-0 > (314) CHB23200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1094 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.1500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (315) 315 > (315) 2-Hydroxy-4-fluorobenzaldehyde > (315) 348-28-7 > (315) CHB23300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7350 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -1.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (316) 316 > (316) 2-Fluoro-4-hydroxybenzaldehyde > (316) 348-27-6 > (316) CHB23400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.3179 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 0.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -1.6284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (317) 317 > (317) 2-Fluoro-6-hydroxybenzaldehyde > (317) 38226-10-7 > (317) CHB23500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8256 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 1.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 1.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 0.0040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (318) 318 > (318) 3-Fluoro-2-hydroxybenzaldehyde > (318) 394-50-3 > (318) CHB23600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0041 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 0.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -0.4142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1209 0.2914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -0.4142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -1.1198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 M END > (319) 319 > (319) 3-Trifluoromethylbenzaldehyde > (319) 454-89-7 > (319) CHB23700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9309 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 0.6896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8914 1.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -0.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 M END > (320) 320 > (320) 4-Trifluoromethylbenzaldehyde > (320) 455-19-6 > (320) CHB23800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2498 1.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 1.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.0345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4558 0.6711 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -0.0345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.7401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 M END > (321) 321 > (321) 2-Trifluoromethylbenzaldehyde > (321) 447-61-0 > (321) CHB23900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1502 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -0.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -1.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8197 -0.6886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -1.6525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -1.3942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 9 1 0 0 0 0 M END > (322) 322 > (322) 2-Trifluoromethoxybenzaldehyde > (322) 94651-33-9 > (322) CHB24000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2466 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 1.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 0.7216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1615 1.3327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 0.3688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 0.1105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 9 1 0 0 0 0 M END > (323) 323 > (323) 4-Trifluoromethoxybenzaldehyde > (323) 659-28-9 > (323) CHB24100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.2111 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -0.4716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1970 -1.0827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -0.1188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 0.1395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 0 0 0 0 M END > (324) 324 > (324) 3-Trifluoromethoxybenzaldehyde > (324) 50823-91-1 > (324) CHB24200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.5696 0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 1.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -1.1643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3336 -1.1643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 -1.7754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 9 1 0 0 0 0 M END > (325) 325 > (325) 2-(Difluoromethoxy)benzaldehyde > (325) 71653-64-0 > (325) CHB24300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.4340 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 -0.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -0.3224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2323 -0.6752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 0.3832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 9 1 0 0 0 0 M END > (326) 326 > (326) 3-(Difluoromethoxy)benzaldehyde > (326) 85684-61-3 > (326) CHB24400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7805 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -1.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.8639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4468 -0.5111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -1.5694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 9 1 0 0 0 0 M END > (327) 327 > (327) 4-(Difluoromethoxy)benzaldehyde > (327) 73960-07-3 > (327) CHB24500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7744 -3.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -3.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -3.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -3.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -3.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -2.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -3.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (328) 328 > (328) 3,4-Dihydroxybenzaldehyde > (328) 139-85-5 > (328) CHB24600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1457 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -1.2993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.1118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (329) 329 > (329) 2,5-Difluorobenzaldehyde > (329) 2646-90-4 > (329) CHB24700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5448 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -0.8375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 0.3846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (330) 330 > (330) 2,4-Difluorobenzaldehyde > (330) 1550-35-2 > (330) CHB24800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5045 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 0.1195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 2.5638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (331) 331 > (331) 3,5-Difluorobenzaldehyde > (331) 32085-88-4 > (331) CHB24900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5709 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 1.8327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 0.4215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (332) 332 > (332) 3,4-Difluorobenzaldehyde > (332) 34036-07-2 > (332) CHB25000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2944 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 1.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 0.7561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.9782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (333) 333 > (333) 2,3-Difluorobenzaldehyde > (333) 2646-91-5 > (333) CHB25100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3491 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 2.1617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -0.2825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (334) 334 > (334) 2,6-Difluorobenzaldehyde > (334) 437-81-0 > (334) CHB25200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1604 2.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 2.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 1.1462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2772 1.8518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.4406 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 1.1462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.1462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (335) 335 > (335) 2-Fluoro-5-trifluoromethylbenzaldehyde > (335) 146137-78-2 > (335) CHB25300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9389 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 1.7278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 0.3166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1525 -0.2945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -0.0362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 0.9277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 M END > (336) 336 > (336) 3-Trifluoromethyl-4-fluorobenzaldehyde > (336) 67515-60-0 > (336) CHB25400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.6312 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 2.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 0.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 0.1885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3368 0.8940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -0.5171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 M END > (337) 337 > (337) 2-Trifluoromethyl-5-fluorobenzaldehyde > (337) 90381-08-1 > (337) CHB25500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1590 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 -1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -1.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -0.4012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5465 0.3044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -0.4012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -1.1068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 M END > (338) 338 > (338) 2-Trifluoromethyl-4-fluorobenzaldehyde > (338) 90176-80-0 > (338) CHB25600 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.5872 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.4584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2352 -0.2472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 1.1640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 0.4584 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 1.6805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (339) 339 > (339) 3-Fluoro-4-(trifluoromethyl)benzaldehyde > (339) 204339-72-0 > (339) CHB25700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1522 2.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 2.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 1.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9646 0.3466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 1.7577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 1.0522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 2.2743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (340) 340 > (340) 2-Fluoro-3-(trifluoromethyl)benzaldehyde > (340) 112641-20-0 > (340) CHB25800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.2215 1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 1.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -0.1865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9271 0.5190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -0.8921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -0.1865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 1.0356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (341) 341 > (341) 2-Fluoro-6-(trifluoromethyl)benzaldehyde > (341) 60611-24-7 > (341) CHB25900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8084 2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 2.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 1.1274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3084 1.8330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 0.4218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 1.1274 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -0.0947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (342) 342 > (342) 3-Fluoro-5-(trifluoromethyl)benzaldehyde > (342) 188815-30-7 > (342) CHB26000 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (343) 343 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5896 -1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 0.6946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2007 0.3418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.0474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.3056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -0.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5272 -1.2332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -0.5276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 0.1780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 4 13 1 0 0 0 0 M END > (344) 344 > (344) 3,5-Bis(trifluoromethyl)benzaldehyde > (344) 401-95-6 > (344) CHB26200 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.4601 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -1.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.4721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3623 -1.1777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 0.2335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3656 0.3972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 1.3611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 1.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 3 13 1 0 0 0 0 M END > (345) 345 > (345) 2,4-Bis(trifluoromethyl)benzaldehyde > (345) 59664-42-5 > (345) CHB26300 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 1.1465 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -0.6261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9702 0.0795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -1.3317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.6261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -0.6261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8521 0.0795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -0.6261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -1.3317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 3 13 1 0 0 0 0 M END > (346) 346 > (346) 2,5-Bis(trifluoromethyl)benzaldehyde > (346) 395-64-2 > (346) CHB26400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1546 0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 1.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.3396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -1.5617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -0.3396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (347) 347 > (347) 2,3,5-Trichlorobenzaldehyde > (347) 56961-75-2 > (347) CHB26500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4108 1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -0.1502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -0.1502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 1.0720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (348) 348 > (348) 2,3,6-Trichlorobenzaldehyde > (348) 4659-47-6 > (348) CHB26600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2677 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -0.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 0.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.5096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 1.5096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (349) 349 > (349) 2,3,4-Trifluorobenzaldehyde > (349) 161793-17-5 > (349) CHB26700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6022 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -0.3910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.0202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 1.0202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (350) 350 > (350) 2,4,5-Trifluorobenzaldehyde > (350) 165047-24-5 > (350) CHB26800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8527 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -0.7439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -0.7439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 0.4782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (351) 351 > (351) 2,3,6-Trifluorobenzaldehyde > (351) 104451-70-9 > (351) CHB26900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6736 -0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -1.9637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -3.1858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.9637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (352) 352 > (352) 2,3,5-Trifluorobenzaldehyde > (352) 126202-23-1 > (352) CHB27000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2989 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 0.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 1.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -1.0346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (353) 353 > (353) 3,4,5-Trifluorobenzaldehyde > (353) 132123-54-7 > (353) CHB27100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2656 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 1.8492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 0.6271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -0.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (354) 354 > (354) 2,4,6-Trifluorobenzaldehyde > (354) 58551-83-0 > (354) CHB27200 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 3.3000 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 M END > (355) 355 > (355) 3-Phenoxybenzaldehyde > (355) 39515-51-0 > (355) CHBW18500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7715 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 0.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 M END > (356) 356 > (356) p-Chlorobenzonitrile > (356) 623-03-0 > (356) CHB27300 > (356) UN2811 > (356) 6.1 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.5179 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 M END > (357) 357 > (357) Benzonitrile > (357) 100-47-0 > (357) CHB27311 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8912 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 M END > (358) 358 > (358) 4-Methoxybenzonitrile > (358) 874-90-8 > (358) CHB27321 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8813 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 1.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 1.0037 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (359) 359 > (359) 3-Methyl-4-bromobenzonitrile > (359) 41963-20-6 > (359) CHB27331 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4225 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -0.1814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 1.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (360) 360 > (360) 3-Hydroxy-4-methoxybenzonitrile > (360) 52805-46-6 > (360) CHB27341 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0340 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -1.8471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 0.5971 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (361) 361 > (361) 3,5-Dibromobenzonitrile > (361) 97165-77-0 > (361) CHB27351 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2708 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -0.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 -0.1854 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (362) 362 > (362) 2-Hydroxy-5-bromobenzonitrile > (362) 40530-18-5 > (362) CHB27361 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.8780 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 0.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 1.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7866 0.6097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 1.8318 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 0.8680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 2.6320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (363) 363 > (363) 2-Amino-5-trifluoromethylbenzonitrile > (363) 6526-08-5 > (363) CHB27371 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5217 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 1.9712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 0.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 M END > (364) 364 > (364) o-Ethoxybenzonitrile > (364) 6609-57-0 > (364) CHB27381 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3747 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -0.9943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -0.9943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (365) 365 > (365) 3-Methyl-4-aminobenzonitrile > (365) 78881-21-7 > (365) CHB27391 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6780 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -0.7771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (366) 366 > (366) m-Chlorobenzonitrile > (366) 766-84-7 > (366) CHB27400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6535 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 0.8165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 2.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (367) 367 > (367) 2-Amino-4-methylbenzonitrile > (367) 26830-96-6 > (367) CHB27411 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1762 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 2.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 2.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (368) 368 > (368) 2-Chloro-3-methylbenzonitrile > (368) 15013-71-5 > (368) CHB27421 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4751 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -0.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 0.6011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -0.6210 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (369) 369 > (369) 4-Bromo-2-chlorobenzonitrile > (369) 154607-01-9 > (369) CHB27431 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9931 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -1.5543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -2.7764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -1.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (370) 370 > (370) 2-Amino-3,5-dichlorobenzonitrile > (370) 36764-94-0 > (370) CHB27441 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0636 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 0.5629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -1.8813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (371) 371 > (371) 4-Amino-3,5-dichlorobenzonitrile > (371) 78473-00-4 > (371) CHB27451 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2855 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -0.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -2.1305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 0.3138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 -0.9083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (372) 372 > (372) 4-Bromo-2,6-difluorobenzonitrile > (372) 123843-67-4 > (372) CHB27461 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1137 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -0.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 1.1254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (373) 373 > (373) 2-Fluoro-6-hydroxybenzonitrile > (373) 140675-43-0 > (373) CHB27471 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6100 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -0.7752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -0.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (374) 374 > (374) 3,4-Dimethoxybenzonitrile > (374) 2024-83-1 > (374) CHB27481 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1476 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 2.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 0.2175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9692 0.9230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -0.4881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 0.2175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 0.2175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2060 0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.3936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (375) 375 > (375) 2-Nitro-5-(trifluoromethyl)benzonitrile > (375) 16499-52-8 > (375) CHB27491 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0158 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 0.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 1.8220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 M END > (376) 376 > (376) o-Fluorobenzonitrile > (376) 394-47-8 > (376) CHB27500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5362 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 0.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 0.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.0091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 M END > (377) 377 > (377) 4-Fluoro-3-methoxybenzonitrile > (377) 331-62-2 > (377) CHB27511 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0303 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.9388 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.5055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (378) 378 > (378) 4-Amino-3,5-dibromobenzonitrile > (378) 58633-04-8 > (378) CHB27521 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5739 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (379) 379 > (379) 2,5-Dimethyl-4-hydroxybenzonitrile > (379) 85223-94-5 > (379) CHB27531 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.8469 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -1.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 -0.7623 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 1.0177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (380) 380 > (380) 2-amino-5-bromobenzonitrile > (380) 392263-32-6 > (380) CHB27302 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7181 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 2.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.2652 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4570 0.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.3459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 3 0 0 0 0 4 10 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (381) 381 > (381) 4-Nitro-phthalonitrile > (381) 31643-49-9 > (381) CHB27551 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2294 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -0.4758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -0.1230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (382) 382 > (382) m-Fluorobenzonitrile > (382) 403-54-3 > (382) CHB27600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.6184 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 0.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 M END > (383) 383 > (383) p-Fluorobenzonitrile > (383) 1194-02-1 > (383) CHB27700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2387 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -1.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 0.1345 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 M END > (384) 384 > (384) o-Bromobenzonitrile > (384) 2042-37-7 > (384) CHB27800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8209 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -0.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -0.5938 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 M END > (385) 385 > (385) p-Bromobenzonitrile > (385) 623-00-7 > (385) CHB27900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3668 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -0.6028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (386) 386 > (386) m-Bromobenzonitrile > (386) 6952-59-6 > (386) CHB28000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.3012 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 0.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 1.2907 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 M END > (387) 387 > (387) o-Iodobenzonitrile > (387) 4387-36-4 > (387) CHB28100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3417 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -0.1271 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 M END > (388) 388 > (388) p-Iodobenzonitrile > (388) 3058-39-7 > (388) CHB28200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8208 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -0.7167 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (389) 389 > (389) m-Iodobenzonitrile > (389) 69113-59-3 > (389) CHB28300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.3908 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 0.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 1.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 M END > (390) 390 > (390) o-Aminobenzonitrile > (390) 1885-29-6 > (390) CHB28400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1136 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 0.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (391) 391 > (391) m-Aminobenzonitrile > (391) 2237-30-1 > (391) CHB28500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.3455 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 M END > (392) 392 > (392) p-Aminobenzonitrile > (392) 873-74-5 > (392) CHB28600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.8698 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 M END > (393) 393 > (393) p-Hydroxybenzonitrile > (393) 767-00-0 > (393) CHB28700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7367 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 0.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 1.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 M END > (394) 394 > (394) o-Hydroxybenzonitrile > (394) 611-20-1 > (394) CHB28800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.5107 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -0.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (395) 395 > (395) m-Hydroxybenzonitrile > (395) 873-62-1 > (395) CHB28900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6778 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 0.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 0.4123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 1.6345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (396) 396 > (396) 2,4-Dichlorobenzonitrile > (396) 6574-98-7 > (396) CHB29000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5783 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 1.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -0.1605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 2.2838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (397) 397 > (397) 2,6-Dichlorobenzonitrile > (397) 1194-65-6 > (397) CHB29100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3674 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 0.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.5394 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 1.7615 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (398) 398 > (398) 3,4-Dichlorobenzonitrile > (398) 6574-99-8 > (398) CHB29200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3562 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 0.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 1.8865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 1.8865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (399) 399 > (399) 2,3-Dichlorobenzonitrile > (399) 6574-97-6 > (399) CHB29300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0771 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 0.2804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -0.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 1.5025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (400) 400 > (400) 3,5-Dichlorobenzonitrile > (400) 6575-00-4 > (400) CHB29400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0360 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 0.3055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 0.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 2.0695 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (401) 401 > (401) 2,5-Dichlorobenzonitrile > (401) 21663-61-6 > (401) CHB29500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3393 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 0.8186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 0.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 2.0407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (402) 402 > (402) 2,4-Difluorobenzonitrile > (402) 3939-9-1 > (402) CHB29600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6427 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 1.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 0.5883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 3.0325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (403) 403 > (403) 3,5-Difluorobenzonitrile > (403) 64248-63-1 > (403) CHB29700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7434 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 1.3457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 2.5678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (404) 404 > (404) 3,4-Difluorobenzonitrile > (404) 64248-62-0 > (404) CHB29800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4886 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 2.3199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 2.3199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (405) 405 > (405) 2,3-Difluorobenzonitrile > (405) 21524-39-0 > (405) CHB29900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2891 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 2.1007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (406) 406 > (406) 2,5-Difluorobenzonitrile > (406) 64248-64-2 > (406) CHB30000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3929 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 0.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -0.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 1.7242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (407) 407 > (407) 2,6-Difluorobenzonitrile > (407) 1897-52-5 > (407) CHB30100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7021 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 0.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 1.4157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (408) 408 > (408) 2-Fluoro-3-chlorobenzonitrile > (408) 94087-40-8 > (408) CHB30200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2052 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 0.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 2.0740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 2.0740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (409) 409 > (409) 2-Chloro-3-fluorobenzonitrile > (409) 874781-08-5 > (409) CHB30300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6205 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 1.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 1.0957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 2.3178 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (410) 410 > (410) 3-Chloro-4-fluorobenzonitrile > (410) 117482-84-5 > (410) CHB30400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1153 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 0.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.5998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 1.8220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (411) 411 > (411) 3-Fluoro-4-chlorobenzonitrile > (411) 110888-15-8 > (411) CHB30500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8225 -0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -0.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -0.5896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 0.8216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (412) 412 > (412) 2-Chloro-5-fluorobenzonitrile > (412) 57381-56-3 > (412) CHB30600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2881 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -0.0604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 1.3507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (413) 413 > (413) 2-Fluoro-5-chlorobenzonitrile > (413) 57381-34-7 > (413) CHB30700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6137 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 0.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -0.6305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 1.8138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (414) 414 > (414) 2-Chloro-6-fluorobenzonitrile > (414) 668-45-1 > (414) CHB30800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4570 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 0.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.0373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 1.2595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (415) 415 > (415) 2-Fluoro-4-chlorobenzonitrile > (415) 57381-51-8 > (415) CHB30900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5580 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -0.3377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -0.3377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 0.8845 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (416) 416 > (416) 2-Chloro-4-fluorobenzonitrile > (416) 60702-69-4 > (416) CHB31000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9521 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.5325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 1.9117 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (417) 417 > (417) 3-Chloro-5-fluorobenzonitrile > (417) 327056-73-5 > (417) CHB31100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3080 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 0.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.5040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 1.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (418) 418 > (418) 3-Bromo-4-fluorobenzonitrile > (418) 79630-23-2 > (418) CHB31200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1605 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 0.7894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 2.0115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (419) 419 > (419) 3-Fluoro-4-bromobenzonitrile > (419) 133059-44-6 > (419) CHB31300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0980 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 0.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 0.6936 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 1.9157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (420) 420 > (420) 2-Fluoro-4-bromobenzonitrile > (420) 105942-08-3 > (420) CHB31400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2455 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.9727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 0.9727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 2.1949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (421) 421 > (421) 2-Bromo-4-fluorobenzonitrile > (421) 36282-26-5 > (421) CHB31500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 0.9666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 2.3778 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (422) 422 > (422) 2-Bromo-5-fluorobenzonitrile > (422) 57381-39-2 > (422) CHB31600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0833 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 0.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 1.7882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.3771 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (423) 423 > (423) 5-Bromo-2-fluorobenzonitrile > (423) 179897-89-3 > (423) CHB31700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1742 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 2.0992 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (424) 424 > (424) 2-Bromo-6-fluorobenzonitrile > (424) 79544-27-7 > (424) CHB31800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9035 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -1.6930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 0.7513 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (425) 425 > (425) 3-Bromo-5-fluorobenzonitrile > (425) 179898-34-1 > (425) CHB31900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5804 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -1.4721 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 0.9721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (426) 426 > (426) 2-Fluoro-6-iodobenzonitrile > (426) 79544-29-9 > (426) CHB32000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9042 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 0.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 0.3519 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 1.5740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (427) 427 > (427) 2-Fluoro-4-iodobenzonitrile > (427) 137553-42-5 > (427) CHB32100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.8615 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 0.7112 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 3.1555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (428) 428 > (428) 3-Fluoro-5-iodobenzonitrile > (428) 723294-75-5 > (428) CHB32200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.6374 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -0.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 0.3458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 1.7570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (429) 429 > (429) 2-Fluoro-5-iodobenzonitrile > (429) 351003-36-6 > (429) CHB32300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.3077 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 0.3165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 1.5386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (430) 430 > (430) 3-Fluoro-4-methylbenzonitrile > (430) 170572-49-3 > (430) CHB32400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4167 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 1.2591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (431) 431 > (431) 2-Fluoro-5-methylbenzonitrile > (431) 64113-84-4 > (431) CHB32500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1350 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -0.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.0896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (432) 432 > (432) 5-Fluoro-2-methylbenzonitrile > (432) 77532-79-7 > (432) CHB32600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7386 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -0.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 1.1579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (433) 433 > (433) 3-Fluoro-5-methylbenzonitrile > (433) 216976-30-6 > (433) CHB32700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3077 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -0.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 0.9490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (434) 434 > (434) 2-Fluoro-4-methylbenzonitrile > (434) 85070-67-3 > (434) CHB32800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5914 0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 0.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 0.6641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (435) 435 > (435) 2-Methyl-4-fluorobenzonitrile > (435) 147754-12-9 > (435) CHB32900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2768 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 0.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 0.5037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (436) 436 > (436) 4-Fluoro-3-methylbenzonitrile > (436) 185147-08-4 > (436) CHB33000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1252 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 1.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -0.8117 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8308 -0.1061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -0.8117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -1.5173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 M END > (437) 437 > (437) o-Trifluoromethylbenzonitrile > (437) 447-60-9 > (437) CHB33100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1912 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -0.8154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9002 -1.0736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -0.8154 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.1485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 M END > (438) 438 > (438) m-Trifluoromethylbenzonitrile > (438) 368-77-4 > (438) CHB33200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5692 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2532 1.4556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 0.0444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 M END > (439) 439 > (439) p-Trifluoromethylbenzonitrile > (439) 455-18-5 > (439) CHB33300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5352 2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 2.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 0.4272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1342 0.7800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.1839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 0.0744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 9 1 0 0 0 0 M END > (440) 440 > (440) o-Trifluoromethoxybenzonitrile > (440) 63968-85-4 > (440) CHB33400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.5572 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -0.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 0.3861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8509 -0.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 0.7389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 0.9971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 0 0 0 0 M END > (441) 441 > (441) m-Trifluoromethoxybenzonitrile > (441) 52771-22-9 > (441) CHB33500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8198 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 1.2130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9664 0.8602 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 1.8240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 1.5658 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 9 1 0 0 0 0 M END > (442) 442 > (442) p-Trifluoromethoxybenzonitrile > (442) 332-25-2 > (442) CHB33600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2991 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 2.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -0.4166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4648 -0.4166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.0277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 9 1 0 0 0 0 M END > (443) 443 > (443) 2-(Difluoromethoxy)benzonitrile > (443) 56935-78-5 > (443) CHB33700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0905 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.5867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.2923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5759 0.9395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.9979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 9 1 0 0 0 0 M END > (444) 444 > (444) 3-(Difluoromethoxy)benzonitrile > (444) 97582-88-2 > (444) CHB33800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7129 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 0.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 1.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1678 1.0546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 1.6657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 9 1 0 0 0 0 M END > (445) 445 > (445) 4-(Difluoromethoxy)benzonitrile > (445) 90446-25-6 > (445) CHB33900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5051 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -0.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 -0.0251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5863 -0.6361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 0.5860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -0.3779 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 1.3861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (446) 446 > (446) 2-Chloro-5-trifluoromethylbenzonitrile > (446) 328-87-0 > (446) CHB34000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8162 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 0.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 1.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.3791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2752 -0.2320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 0.0263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 0.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 M END > (447) 447 > (447) 3-Trifluoromethyl-4-chlorobenzonitrile > (447) 1735-54-2 > (447) CHB34100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.8111 1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 2.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 0.6258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5167 1.3314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -0.0798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 0.6258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 1.8479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (448) 448 > (448) 2-Fluoro-6-(trifluoromethyl)benzonitrile > (448) 133116-83-3 > (448) CHB34200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.3192 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 -0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -0.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -0.0416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5032 -0.7472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 0.6640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -0.0416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 1.1805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (449) 449 > (449) 2-Fluoro-4-(trifluoromethyl)benzonitrile > (449) 146070-34-0 > (449) CHB34300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9872 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.8068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 0.9736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1295 1.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 0.2680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 0.9736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -0.2485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (450) 450 > (450) 3-Fluoro-5-(trifluoromethyl)benzonitrile > (450) 149793-69-1 > (450) CHB34400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.2822 -0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 -0.9091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -0.5563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1907 -1.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 0.0547 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 -0.9091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 0.8549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (451) 451 > (451) 2-Fluoro-5-(trifluoromethyl)benzonitrile > (451) 4088-84-0 > (451) CHB34500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 6.9850 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -3.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -3.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1879 -2.4307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -3.6528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -3.3945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -1.6305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 M END > (452) 452 > (452) 4-Fluoro-3-(trifluoromethyl)benzonitrile > (452) 67515-59-7 > (452) CHB34600 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8379 1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 1.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 1.7701 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6350 2.3812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 1.1590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 1.4173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 1.0645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (453) 453 > (453) 2-Fluoro-3-trifluoromethylbenzonitrile > (453) 146070-35-1 > (453) CHB34700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0340 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 2.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 0.3820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3285 -0.3236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 1.0876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 -0.8402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 5 13 1 0 0 0 0 M END > (454) 454 > (454) 4-Fluoro-2-(trifluoromethyl)benzonitrile > (454) 194853-86-6 > (454) CHB34800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0396 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 1.7361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -0.0971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7452 -0.8027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 0.6085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -0.0971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -0.0971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 6 13 1 0 0 0 0 M END > (455) 455 > (455) 5-Fluoro-2-(trifluoromethyl)benzonitrile > (455) 240800-45-7 > (455) CHB34900 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.8855 2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.2040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 0.1487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4966 0.5015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -0.2041 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -0.4623 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 1.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2312 2.0764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.3708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 0.6652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 4 13 1 0 0 0 0 M END > (456) 456 > (456) 3,5-Bis(trifluoromethyl)benzonitrile > (456) 27126-93-8 > (456) CHB35000 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.8817 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -0.2825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0593 -0.9881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 0.4230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -0.2825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 0.9396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7871 0.5868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 1.5506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 1.2924 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 3 13 1 0 0 0 0 M END > (457) 457 > (457) 2,4-Di(trifluoromethyl)benzonitrile > (457) 177952-38-4 > (457) CHB35100 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7327 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 1.2534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8273 0.9006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 1.6062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 1.8644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.1909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8273 -0.8381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -1.8019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -1.5437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 3 13 1 0 0 0 0 M END > (458) 458 > (458) 2,6-Di(trifluoromethyl)benzonitrile > (458) 25753-25-7 > (458) CHB35200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1542 1.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 2.5450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 0.7118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5514 0.0062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 1.4174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.7118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 5 13 1 0 0 0 0 M END > (459) 459 > (459) 4-Amino-2-trifluoromethylbenzonitrile > (459) 654-70-6 > (459) CHB35300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1600 0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.2159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 0.5687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6371 1.1797 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 -0.0424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 0.2159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 1.9799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 M END > (460) 460 > (460) 4-Amino-3-trifluoromethylbenzonitrile > (460) 327-74-2 > (460) CHB35400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.4725 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 0.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 1.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3246 1.8360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.6139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 0.8722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 3 13 1 0 0 0 0 M END > (461) 461 > (461) 2-Amino-3-trifluoromethylbenzonitrile > (461) 58458-14-3 > (461) CHB35500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5330 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 0.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 0.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 2.1324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (462) 462 > (462) 3-Bromo-4-aminobenzonitrile > (462) 50397-74-5 > (462) CHB35600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0833 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 0.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 2.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (463) 463 > (463) 2-Amino-5-bromobenzonitrile > (463) 39263-32-6 > (463) CHB35700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1412 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -0.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 1.7591 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (464) 464 > (464) 5-Amino-2-bromobenzonitrile > (464) 72115-09-4 > (464) CHB35800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0024 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -1.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 -1.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -0.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.2282 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (465) 465 > (465) 3-Chloro-4-aminobenzonitrile > (465) 21803-75-8 > (465) CHB35900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2576 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -0.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -0.4939 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 0.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (466) 466 > (466) 3-Amino-4-chlorobenzonitrile > (466) 53312-79-1 > (466) CHB36000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2860 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 2.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 1.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 1.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.8799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (467) 467 > (467) 2-Amino-5-chlorobenzonitrile > (467) 5922-60-1 > (467) CHB36100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3929 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 2.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 0.8083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 3.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (468) 468 > (468) 2-Amino-6-chlorobenzonitrile > (468) 6575-11-7 > (468) CHB36200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 4.5149 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -2.9773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -1.7551 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 -2.9773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (469) 469 > (469) 4-Amino-2-chlorobenzonitrile > (469) 20925-27-3 > (469) CHB36300 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (470) 470 > (470) CHB36400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.4372 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 1.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 1.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 2.7261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (471) 471 > (471) 3-Fluoro-4-aminobenzonitrile > (471) 63069-50-1 > (471) CHB36500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4516 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 1.6612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (472) 472 > (472) 2-Fluoro-5-aminobenzonitrile > (472) 53312-81-5 > (472) CHB36600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8705 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -0.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -0.1502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (473) 473 > (473) 3-Amino-4-fluorobenzonitrile > (473) 859855-53-1 > (473) CHB36700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5512 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 0.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -0.5659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 1.8784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (474) 474 > (474) 2-Amino-6-fluorobenzonitrile > (474) 77326-36-4 > (474) CHB36800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6975 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -1.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -0.8729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 0.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (475) 475 > (475) 2-Amino-5-fluorobenzonitrile > (475) 61272-77-3 > (475) CHB36900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6910 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 0.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.0902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 3 0 0 0 0 5 10 3 0 0 0 0 7 11 1 0 0 0 0 M END > (476) 476 > (476) 5-Fluoroisophthalonitrile > (476) 453565-55-4 > (476) CHB37000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3754 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 1.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -1.3381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 3 0 0 0 0 4 10 3 0 0 0 0 6 11 1 0 0 0 0 M END > (477) 477 > (477) 4-Fluorophthalonitrile > (477) 65610-14-2 > (477) CHB37100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3506 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -1.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -1.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 0.5716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 3 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 M END > (478) 478 > (478) 4-Fluoroisophthalonitrile > (478) 13519-90-5 > (478) CHB37200 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1358 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 0.1945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 2.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -0.4166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6504 -0.0638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 -1.0277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.7694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 3 0 0 0 0 5 10 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 6 11 1 0 0 0 0 M END > (479) 479 > (479) 4-(Trifluoromethoxy)isophthalonitrile > (479) 1020063-01-7 > (479) CHB37300 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0732 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -0.4757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3315 0.1353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -0.1229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.0868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 3 0 0 0 0 6 10 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 3 11 1 0 0 0 0 M END > (480) 480 > (480) 2-(Trifluoromethoxy)terephthalonitrile > (480) 175278-16-7 > (480) CHB37400 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (481) 481 > (481) CHB37500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9039 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 0.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 0.3519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.5740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 1.5740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (482) 482 > (482) 2,3,4-Trifluorobenzonitrile > (482) 143879-80-5 > (482) CHB37600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.6320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -0.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 1.1320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 1.1320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (483) 483 > (483) 2,4,5-Trifluorobenzonitrile > (483) 98349-22-5 > (483) CHB37700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0350 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 -0.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 1.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -0.1562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 -1.3784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (484) 484 > (484) 3,4,5-Trifluorobenzonitrile > (484) 134227-45-5 > (484) CHB37800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4201 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 -1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -1.0555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -2.2777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -1.0555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (485) 485 > (485) 2,3,5-Trifluorobenzonitrile > (485) 241154-09-6 > (485) CHB37900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0157 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -1.5325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 0.9117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 0.9117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (486) 486 > (486) 2,3,6-Trifluorobenzonitrile > (486) 136514-17-5 > (486) CHB38000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3080 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.4375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 1.6596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (487) 487 > (487) 2,4,6-Trifluorobenzonitrile > (487) 96606-37-0 > (487) CHB38100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7997 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -1.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 0.6970 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (488) 488 > (488) m-Bromobenzoic acid > (488) 585-76-2 > (488) CHB38200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.9729 2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 2.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 1.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 2.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 M END > (489) 489 > (489) 4-Methoxybenzoic acid > (489) 100-09-4 > (489) CHB38211 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8590 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 0.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 2.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 2.6567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 1.4345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 0.2124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (490) 490 > (490) 2-Chloro-4,5-difluorobenzoic acid > (490) 110877-64-0 > (490) CHB38221 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 0.4416 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 2.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 12 13 1 0 0 0 0 5 12 1 0 0 0 0 14 15 1 0 0 0 0 4 14 1 0 0 0 0 M END > (491) 491 > (491) 3,4,5-Trimethoxybenzoic acid > (491) 573-11-5 > (491) CHB38231 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9358 1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 1.7039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 M END > (492) 492 > (492) 4-(Chloromethyl)benzoic acid > (492) 1642-81-5 > (492) CHB38241 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4630 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 0.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 10 17 2 0 0 0 0 3 10 1 0 0 0 0 M END > (493) 493 > (493) 2-Benzoylbenzoic acid > (493) 85-52-9 > (493) CHB38251 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.8183 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -1.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -0.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -1.8459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 0.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (494) 494 > (494) 2-Amino-6-chlorobenzoic acid > (494) 2148-56-3 > (494) CHB38261 > (494) none $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3474 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -0.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 0.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 1.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (495) 495 > (495) 2-Amino-6-methylbenzoic acid > (495) 4389-50-8 > (495) CHB38271 > (495) none $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6105 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -3.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -3.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -1.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -3.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M END > (496) 496 > (496) 2-Acetylbenzoic acid > (496) 577-56-0 > (496) CHB38281 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.5020 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 2.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 1.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.5556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2951 0.9445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 2.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 1.9084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 0.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (497) 497 > (497) 4-Amino-3-trifluoromethyl benzoic acid > (497) 2457-76-3 > (497) CHB38291 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1920 0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 0.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 1.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 2.1345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 2.1345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (498) 498 > (498) 2,3-Dichlorobenzoic acid > (498) 50-45-3 > (498) CHB38300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9433 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 3.1254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (499) 499 > (499) 2-(Chloromethyl)benzoic acid > (499) 85888-81-9 > (499) CHB38311 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5189 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -0.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 0.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 0.8783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (500) 500 > (500) 3-(Chloromethyl)benzoic acid > (500) 31719-77-4 > (500) CHB38321 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2336 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 1.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 2.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 2.9400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 0.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (501) 501 > (501) 3,5-Dichloro-4-methylbenzoic acid > (501) 39652-34-1 > (501) CHB38331 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (502) 502 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1662 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (503) 503 > (503) 2,5-Dimethyl benzoic acid > (503) 610-72-0 > (503) CHB38341 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.8096 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 1.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -1.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.5798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 3 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 4 12 1 0 0 0 0 9 14 1 0 0 0 0 M END > (504) 504 > (504) Methyl 3-bromomethyl-4-cyanobenzoate > (504) 908562-25-4 > (504) CHB38351 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.7042 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 2.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 2.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 2.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 1.9033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (505) 505 > (505) 4-Fluorobenzoic acid > (505) 456-22-4 > (505) CHB38361 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4000 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 2.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.8438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 3.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 0.6216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (506) 506 > (506) 2,5-Difluoro-4-chlorobenzoic acid > (506) 132794-07-1 > (506) CHB38371 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.8002 1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 1.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.1151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 1.4679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8002 2.5263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (507) 507 > (507) 2-Bromo-5-nitrobenzoic acid > (507) 943-14-6 > (507) CHB38381 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8886 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 2.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 1.5394 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 2.7616 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (508) 508 > (508) 3-Bromo-4-chlorobenzoic acid > (508) 42860-10-6 > (508) CHB38391 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4766 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 0.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 1.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 2.1608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (509) 509 > (509) 2,6-Dichlorobenzoic acid > (509) 50-30-6 > (509) CHB38400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6931 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -0.7386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.7057 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6931 1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 2.3167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (510) 510 > (510) 2-Nitro-5-fluorobenzoic acid > (510) 320-98-9 > (510) CHB38411 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7938 1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 0.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 1.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 1.2558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (511) 511 > (511) 2-Methyl-4-fluorobenzoic acid > (511) 321-21-1 > (511) CHB38421 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1329 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 0.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 1.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 2.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (512) 512 > (512) 2,6-Dimethylbenzoic acid > (512) 632-46-2 > (512) CHB38431 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0883 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 0.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -0.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -0.3187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7341 -1.0243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 0.3869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.3187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (513) 513 > (513) 2-Amino-4-trifluoromethylbenzoic acid > (513) 402-13-1 > (513) CHB38441 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2792 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 1.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.8811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8015 1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 0.5283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 0.2700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 M END > (514) 514 > (514) 4-Amino-3-trifluoromethoxybenzoic acid > (514) 175278-22-5 > (514) CHB38451 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4066 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 2.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 2.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.5258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 2.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 2.9700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (515) 515 > (515) 3-Chloro-2,6-difluorobenzoic acid > (515) 225104-76-7 > (515) CHB38461 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4806 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 1.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -0.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (516) 516 > (516) 5-Amino-2-hydroxybenzoic acid > (516) 89-57-6 > (516) CHB38471 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.3240 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 1.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 1.1624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 2.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (517) 517 > (517) 2-Amino-4-chlorobenzoic acid > (517) 89-77-0 > (517) CHB38481 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.5101 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 0.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 1.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 2.3824 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4517 2.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 2.3824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3933 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 13 14 1 0 0 0 0 6 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (518) 518 > (518) 5-Methoxy-2-nitrobenzoic acid > (518) 1882-69-5 > (518) CHB38491 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1920 0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 0.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 1.9379 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (519) 519 > (519) 3,5-Dichlorobenzoic acid > (519) 51-36-5 > (519) CHB38500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3392 -0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -1.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 0.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (520) 520 > (520) 3-Methoxybenzoic acid > (520) 586-38-9 > (520) CHB38511 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9162 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 0.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 0.9178 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (521) 521 > (521) 2-Bromobenzoic acid > (521) 88-65-3 > (521) CHB38521 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8784 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -0.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -0.8516 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5659 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -0.4988 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3438 -1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (522) 522 > (522) 2-Methyl-3-nitrobenzoic acid > (522) 1975-50-4 > (522) CHB38531 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2688 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -0.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (523) 523 > (523) 4-Aminobenzoic acid > (523) 150-13-0 > (523) CHB38541 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.1487 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -1.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -1.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -0.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.1867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6737 -1.8923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -0.4811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -1.1867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 0.0354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6153 0.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 0.0354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (524) 524 > (524) 3-Nitro-4-trifluoromethylbenzoic acid > (524) 116965-16-3 > (524) CHB38551 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7664 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -1.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 0.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.6970 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (525) 525 > (525) 2-Fluoro-4-methylbenzoic acid > (525) 7697-23-6 > (525) CHB38561 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1298 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -0.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -0.8055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -2.0277 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > (526) 526 > (526) 3,5-Dibromo-2-methoxybenzoic acid > (526) 13130-23-9 > (526) CHB38571 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2455 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -2.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -1.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -0.6447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -1.8668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 5 11 1 0 0 0 0 M END > (527) 527 > (527) 4-Cyano-3-fluorobenzoic acid > (527) 176508-81-9 > (527) CHB38581 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2959 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -1.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -2.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -2.2126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -0.9905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -0.9905 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (528) 528 > (528) 3-Chloro-2,4-difluorobenzoic acid > (528) 154257-75-7 > (528) CHB38591 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1274 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 1.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.6313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.8129 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (529) 529 > (529) 2,5-Dichlorobenzoic acid > (529) 50-79-3 > (529) CHB38600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4338 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 0.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 1.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 0.8228 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (530) 530 > (530) 4-Bromo-2-hydroxybenzoic acid > (530) 1666-28-0 > (530) CHB38611 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0936 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7034 -0.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 1.0889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 0.8306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (531) 531 > (531) 4-Methyl-3-trifluoromethylbenzoic acid > (531) 261952-01-6 > (531) CHB38621 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6122 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -0.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 1.3574 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (532) 532 > (532) 3-Bromo-2-methylbenzoic acid > (532) 76006-33-2 > (532) CHB38631 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1684 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -1.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 0.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 0.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (533) 533 > (533) 2-Amino-4-methylbenzoic acid > (533) 2305-36-4 > (533) CHB38641 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4511 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -0.3026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (534) 534 > (534) 4-Chloro-2-methylbenzoic acid > (534) 7499-07-2 > (534) CHB38651 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.1041 -1.4154 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.0457 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.4154 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6599 0.4178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (535) 535 > (535) Sodium 2-fluorobenzoate > (535) 490-97-1 > (535) CHB38661 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -2.5122 -1.3508 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.4538 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -1.3508 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6629 0.4824 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (536) 536 > (536) Sodium 3-fluorobenzoate > (536) 499-57-0 > (536) CHB38671 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.9567 -1.0473 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.8983 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 0.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -1.0473 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9241 -0.4363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (537) 537 > (537) Sodium 4-fluorobenzoate > (537) 499-90-1 > (537) CHB38681 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.7067 -0.9745 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.3517 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -2.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.9745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1741 -1.5856 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -0.3634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (538) 538 > (538) Sodium 2,4-difluorobenzoate > (538) 1765-08-8 > (538) CHB38691 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4823 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -1.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -1.9918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (539) 539 > (539) 2,4-Dichlorobenzoic acid > (539) 50-84-0 > (539) CHB38700 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.0859 -1.2891 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.9725 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -2.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -1.2891 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7949 -1.9001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.6780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (540) 540 > (540) Sodium 3,4-difluorobenzoate > (540) 522651-44-1 > (540) CHB38711 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7690 -0.6702 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.8274 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -1.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -0.6702 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9442 -2.5034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.0591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (541) 541 > (541) Sodium 3,5-difluorobenzoate > (541) 530141-39-0 > (541) CHB38721 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0188 0.0798 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.0772 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -1.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 0.0798 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7828 -1.7534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 0.6909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (542) 542 > (542) Sodium 2,6-difluorobenzoate > (542) 6185-28-0 > (542) CHB38731 $$$$ -ISIS- 01071015322D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.6220 -0.9285 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.5636 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -2.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -0.9285 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2588 -1.5396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2588 -0.8340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -1.5396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.2452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (543) 543 > (543) Sodium 4-(trifluoromethyl)benzoate > (543) 25832-58-0 > (543) CHB38741 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 2.1199 -0.2952 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.0615 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -0.2952 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0553 0.3159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -0.9062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -2.1284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (544) 544 > (544) Sodium 2,4,5-trifluorobenzoate > (544) 522651-48-5 > (544) CHB38751 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.7671 -0.9779 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.7087 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.9779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1137 -0.3668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.8553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 0.8553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (545) 545 > (545) Sodium 2,3,4-trifluorobenzoate > (545) 402955-41-3 > (545) CHB38761 $$$$ -ISIS- 01071015322D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.8025 1.5152 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.7441 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 0.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 1.5152 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3726 -0.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 0.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 2.1263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 2.1263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (546) 546 > (546) Sodium 2,3,4,5-tetrafluorobenzoate > (546) 67852-79-3 > (546) CHB38771 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1612 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 M END > (547) 547 > (547) 4-Acetylbenzoic acid > (547) 586-89-0 > (547) CHB38781 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7615 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 -0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 0.1953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (548) 548 > (548) 4-Chloro-3-methylbenzoic acid > (548) 7697-29-2 > (548) CHB38791 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8261 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -0.7418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 0.4803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (549) 549 > (549) 3,4-Dichlorobenzoic acid > (549) 51-44-5 > (549) CHB38800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8914 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.0197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (550) 550 > (550) 3-Chloro-4-methylbenzoic acid > (550) 5162-82-3 > (550) CHB38811 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6074 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 1.4433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (551) 551 > (551) Methyl-3-chloro-4-methylbenzoate > (551) 56525-63-4 > (551) CHB38821 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4521 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -0.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 1.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 0.4457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 1.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (552) 552 > (552) 2,4-Difluorobenzoic acid > (552) 1583-58-0 > (552) CHB38900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1933 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 0.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 0.2466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 2.6909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (553) 553 > (553) 2,6-Difluorobenzoic acid > (553) 385-00-2 > (553) CHB39000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.2910 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 0.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 1.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -0.0680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 2.3763 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (554) 554 > (554) 3,5-Difluorobenzoic acid > (554) 455-40-3 > (554) CHB39100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9834 0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 0.6978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 1.9199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (555) 555 > (555) 3,4-Difluorobenzoic acid > (555) 455-86-7 > (555) CHB39200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0056 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 1.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -0.7555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.6888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (556) 556 > (556) 2,5-Difluorobenzoic acid > (556) 2991-28-8 > (556) CHB39300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3514 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -0.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 1.3845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 1.3845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (557) 557 > (557) 2,3-Difluorobenzoic acid > (557) 4519-39-5 > (557) CHB39400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0332 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 2.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 0.6237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3276 1.3293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.6237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -0.0819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 M END > (558) 558 > (558) o-Trifluoromethylbenzoic acid > (558) 433-97-6 > (558) CHB39500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.2533 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 0.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8381 -0.0877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 0.1706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 1.1345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 M END > (559) 559 > (559) m-Trifluoromethylbenzoic acid > (559) 454-92-2 > (559) CHB39600 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9633 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 0.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -0.0604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8591 0.6452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -0.0604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -0.7660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (560) 560 > (560) p-Trifluoromethylbenzoic acid > (560) 455-24-3 > (560) CHB39700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8085 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 1.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -0.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.7624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4780 -0.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -1.3735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -1.1152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 10 1 0 0 0 0 M END > (561) 561 > (561) o-Trifluoromethoxybenzoic acid > (561) 1979-29-9 > (561) CHB39800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3422 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -1.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0659 -0.6078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 0.3561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 0.6143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 10 1 0 0 0 0 M END > (562) 562 > (562) m-Trifluoromethoxybenzoic acid > (562) 1014-81-9 > (562) CHB39900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.0611 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 -0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 0.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 0.8984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5030 1.2512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 1.5095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 0.5456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 10 1 0 0 0 0 M END > (563) 563 > (563) p-Trifluoromethoxybenzoic acid > (563) 330-12-1 > (563) CHB40000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1063 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 0.8519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 2.0741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (564) 564 > (564) 3-Chloro-4-fluorobenzoic acid > (564) 403-16-7 > (564) CHB40100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.5740 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 0.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 1.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 0.9415 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 2.1636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (565) 565 > (565) 3-Fluoro-4-chlorobenzoic acid > (565) 403-17-8 > (565) CHB40200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3170 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 0.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 1.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 2.5386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 2.5386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (566) 566 > (566) 2-Fluoro-3-chlorobenzoic acid > (566) 161957-55-7 > (566) CHB40300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6931 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -1.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -0.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 0.3220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.3220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (567) 567 > (567) 2-Chloro-3-fluorobenzoic acid > (567) 102940-86-3 > (567) CHB40400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7042 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -0.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 1.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 0.4457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 1.6678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (568) 568 > (568) 2-Chloro-4-fluorobenzoic acid > (568) 2252-51-9 > (568) CHB40500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3573 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -0.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -0.9293 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 0.2928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (569) 569 > (569) 2-Fluoro-4-chlorobenzoic acid > (569) 446-30-0 > (569) CHB40600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6308 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 0.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -1.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 0.6596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (570) 570 > (570) 2-Chloro-6-fluorobenzoic acid > (570) 434-75-3 > (570) CHB40700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2264 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -1.5346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.9096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (571) 571 > (571) 2-Chloro-5-fluorobenzoic acid > (571) 2252-50-8 > (571) CHB40800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5580 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -1.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -1.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 0.5004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (572) 572 > (572) 2-Fluoro-5-chlorobenzoic acid > (572) 394-30-9 > (572) CHB40900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1559 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -1.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -2.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 0.3784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (573) 573 > (573) 3-Chloro-5-fluorobenzoic acid > (573) 25026-64-6 > (573) CHB41000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6084 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.4144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.6366 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (574) 574 > (574) 3-Bromo-4-fluorobenzoic acid > (574) 1007-16-5 > (574) CHB41100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0371 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -0.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 0.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 0.0374 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 1.2595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (575) 575 > (575) 2-Fluoro-4-bromobenzoic acid > (575) 112704-79-7 > (575) CHB41200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0440 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 0.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 1.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -0.2846 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 2.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (576) 576 > (576) 3-Fluoro-5-bromobenzoic acid > (576) 176548-70-2 > (576) CHB41300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5146 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 1.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 2.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 2.2540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 3.4761 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (577) 577 > (577) 2-Bromo-4-fluorobenzoic acid > (577) 1006-41-3 > (577) CHB41400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1931 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 -0.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 0.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -1.0950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 1.3492 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (578) 578 > (578) 2-Bromo-5-fluorobenzoic acid > (578) 394-28-5 > (578) CHB41500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6016 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -0.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 0.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -1.1909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 1.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (579) 579 > (579) 2-Fluoro-6-bromobenzoic acid > (579) 2252-37-1 > (579) CHB41600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5588 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 0.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.0720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -0.1501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (580) 580 > (580) 4-Bromo-3-fluorobenzoic acid > (580) 153556-42-4 > (580) CHB41700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2444 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -0.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 0.4491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.4491 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (581) 581 > (581) 2-Bromo-3-fluorobenzoic acid > (581) 132715-69-6 > (581) CHB41800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.0056 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 0.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 1.3241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 1.3241 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (582) 582 > (582) 2-Iodo-3-fluorobenzoic acid > (582) 387-48-4 > (582) CHB41900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9209 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -0.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -0.3022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 0.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (583) 583 > (583) 2-Amino-4-fluorobenzoic acid > (583) 446-32-2 > (583) CHB42000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.3959 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 1.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 0.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 2.0095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (584) 584 > (584) 2-Fluoro-4-aminobenzoic acid > (584) 446-31-1 > (584) CHB42100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.4209 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 1.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 1.0999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 2.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (585) 585 > (585) 3-Amino-4-fluorobenzoic acid > (585) 2365-85-7 > (585) CHB42200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.4250 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 1.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 2.1366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 0.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (586) 586 > (586) 4-Amino-3-fluorobenzoic acid > (586) 455-87-8 > (586) CHB42300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.3514 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 2.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 1.1216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 3.5659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (587) 587 > (587) 2-Amino-5-fluorobenzoic acid > (587) 446-08-2 > (587) CHB42400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.5743 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 1.5228 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 -0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (588) 588 > (588) 5-Amino-2-fluorobenzoic acid > (588) 56741-33-4 > (588) CHB42500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.2579 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -1.2555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 1.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (589) 589 > (589) 2-Amino-6-fluorobenzoic acid > (589) 434-76-4 > (589) CHB42600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1639 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.8241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (590) 590 > (590) 2-Amino-3-fluorobenzoic acid > (590) 825-22-9 > (590) CHB42700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.3625 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 1.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 1.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 0.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 1.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 2.1970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 0.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (591) 591 > (591) 4-Amino-3-chlorobenzoic acid > (591) 2486-71-7 > (591) CHB42800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9563 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -0.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 1.6345 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (592) 592 > (592) 4-Amino-3-bromobenzoic acid > (592) 6311-37-1 > (592) CHB42900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1669 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.6305 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 0.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (593) 593 > (593) 2-Amino-5-bromobenzoic acid > (593) 5794-88-7 > (593) CHB43000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2976 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -0.0197 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -0.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (594) 594 > (594) 2-Amino-3-bromobenzoic acid > (594) 20776-51-6 > (594) CHB43100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3984 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -2.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -1.4272 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -0.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (595) 595 > (595) 2-Amino-4-bromobenzoic acid > (595) 20776-50-5 > (595) CHB43200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0346 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.3409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -1.0703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4096 -1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -0.7175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (596) 596 > (596) 3-Nitro-4-fluorobenzoic acid > (596) 453-71-4 > (596) CHB43300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9857 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -0.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -0.4766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4586 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 -0.1238 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9857 0.9346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (597) 597 > (597) 2-Fluoro-5-nitrobenzoic acid > (597) 7304-32-7 > (597) CHB43400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4688 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 1.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 0.1472 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7632 -0.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 0.8528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 0.1472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -1.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (598) 598 > (598) 4-Amino-2-trifluoromethylbenzoic acid > (598) 393-06-6 > (598) CHB43500 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0332 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 0.2431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7638 -0.3680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 0.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 0.5959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (599) 599 > (599) 4-Amino-3-trifluoromethylbenzoic acid > (599) 400-70-6 > (599) CHB43600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3183 1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 1.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 2.8694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2237 2.5166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 3.2222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 3.4804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 0.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (600) 600 > (600) 2-Amino-6-trifluoromethylbenzoic acid > (600) 314-46-5 > (600) CHB43700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.5971 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 0.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 0.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2000 1.1194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 0.1555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (601) 601 > (601) 2-Amino-3-trifluoromethylbenzoic acid > (601) 313-12-2 > (601) CHB43800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2466 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 1.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 0.6459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5758 -0.0597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 1.3515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 0.6459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 1.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (602) 602 > (602) 3-Amino-4-(trifluoromethyl)benzoic acid > (602) 4857-33-4 > (602) CHB43900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.6834 1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 1.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 2.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 0.7431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4334 1.4487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 0.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.7431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -0.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (603) 603 > (603) 3-Amino-5-(trifluoromethyl)benzoic acid > (603) 328-68-7 > (603) CHB44000 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.5271 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -0.2743 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5897 0.4313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -0.9799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -0.2743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -1.4964 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (604) 604 > (604) 3-Bromo-5-(trifluoromethyl)benzoic acid > (604) 328-67-6 > (604) CHB44100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1396 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 0.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.2418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 0.9803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.9803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (605) 605 > (605) 2,3,4-Trifluorobenzoic acid > (605) 61079-72-9 > (605) CHB44200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3598 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 1.2242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 0.0021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -1.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (606) 606 > (606) 2,4,5-Trifluorobenzoic acid > (606) 446-17-3 > (606) CHB44300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2368 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -1.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 0.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 0.7242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -0.4979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -1.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (607) 607 > (607) 3,4,5-Trifluorobenzoic acid > (607) 121602-93-5 > (607) CHB44400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6327 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -0.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -1.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -2.5971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -0.1529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -0.1529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (608) 608 > (608) 2,3,5-Trifluorobenzoic acid > (608) 654-87-5 > (608) CHB44500 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (609) 609 > (609) CHB44600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6743 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 0.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 1.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 2.1888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -0.2555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (610) 610 > (610) 2,4,6-Trifluorobenzoic acid > (610) 28314-80-9 > (610) CHB44700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5854 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 1.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 2.0983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 0.8762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -0.3459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (611) 611 > (611) 2,4-Dichloro-5-fluorobenzoic acid > (611) 86522-89-6 > (611) CHB44800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1639 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 0.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 -0.9709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.9709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 1.4733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (612) 612 > (612) 2,6-Dichloro-5-fluorobenzoic acid > (612) 178813-78-0 > (612) CHB44900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.4625 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 0.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -1.7825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 0.6617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -0.5604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (613) 613 > (613) 4,5-Dichloro-2-fluorobenzoic acid > (613) 289039-49-2 > (613) CHB45000 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0992 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -1.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.7245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3021 -0.1135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -1.3356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -1.0773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -1.4301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (614) 614 > (614) 2-Fluoro-3-trifluoromethylbenzoic acid > (614) 115029-22-6 > (614) CHB45100 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8825 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -1.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -0.8203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9145 -0.2093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -1.4314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -1.1731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -1.5259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (615) 615 > (615) 2-Chloro-3-trifluoromethylbenzoic acid > (615) 39226-97-6 > (615) CHB45200 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.4355 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.8849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5270 -1.4960 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -0.2739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -1.2377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.5263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (616) 616 > (616) 2-Fluoro-5-trifluoromethylbenzoic acid > (616) 115029-23-7 > (616) CHB45300 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.9146 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -0.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -1.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -1.9700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6202 -1.2645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -1.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -2.6756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 11 1 0 0 0 0 M END > (617) 617 > (617) 2-Trifluoromethyl-5-fluorobenzoic acid > (617) 654-99-9 > (617) CHB45400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.2187 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 0.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 1.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -0.4930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3355 0.2126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -1.1986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -0.4930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -1.7152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (618) 618 > (618) 3-Fluoro-5-trifluoromethylbenzoic acid > (618) 161622-05-5 > (618) CHB45500 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.9008 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -0.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -1.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -1.0687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9216 -1.7743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -0.3631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -1.0687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 0.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (619) 619 > (619) 2-Fluoro-4-(trifluoromethyl)benzoic acid > (619) 115029-24-8 > (619) CHB45600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6882 2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 2.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 2.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 0.8216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0174 0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 1.5271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 0.8216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -0.4006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (620) 620 > (620) 4-Fluoro-2-(trifluoromethyl)benzoic acid > (620) 141179-72-8 > (620) CHB45700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.9454 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -1.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 0.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8508 -0.0612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 0.6444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 0.9027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.1527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (621) 621 > (621) 2-Fluoro-6-(trifluoromethyl)benzoic acid > (621) 32890-94-1 > (621) CHB45800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9924 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 0.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -0.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -0.3541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8299 -1.0597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 0.3515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -0.3541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.8680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (622) 622 > (622) 3-Fluoro-4-(trifluoromethyl)benzoic acid > (622) 115754-21-7 > (622) CHB45900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9082 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -0.0201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8888 -0.6312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 0.5909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 0.3327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -1.4313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (623) 623 > (623) 4-Fluoro-3-trifluoromethylbenzoic acid > (623) 67515-55-3 > (623) CHB46000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8025 -1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -1.4005 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (624) 624 > (624) 2-Methyl-4-bromobenzoic acid > (624) 68837-59-2 > (624) CHB46100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1372 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 -0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -0.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 0.4491 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (625) 625 > (625) 3-Bromo-4-methylbenzoic acid > (625) 7697-26-9 > (625) CHB46200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7754 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -0.9901 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (626) 626 > (626) 4-Bromo-3-methylbenzoic acid > (626) 7697-28-1 > (626) CHB46300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2691 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -1.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -0.4884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (627) 627 > (627) 3-Fluoro-4-methylbenzoic acid > (627) 350-28-7 > (627) CHB46400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3361 -0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -0.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -1.9412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (628) 628 > (628) 2-Methyl-5-fluorobenzoic acid > (628) 33184-16-6 > (628) CHB46500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2556 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 0.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.7949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (629) 629 > (629) 3-Fluoro-2-methylbenzoic acid > (629) 699-90-1 > (629) CHB46600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5683 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 -2.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 -0.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -0.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (630) 630 > (630) 2-Fluoro-3-methylbenzoic acid > (630) 315-31-1 > (630) CHB46700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6084 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -1.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -0.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -1.0859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (631) 631 > (631) 4-Fluoro-3-methylbenzoic acid > (631) 403-15-6 > (631) CHB46800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1306 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -1.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -0.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 0.4704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (632) 632 > (632) 3-Fluoro-5-methylbenzoic acid > (632) 518070-19-4 > (632) CHB46900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5645 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -0.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 0.1678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 4 12 1 0 0 0 0 M END > (633) 633 > (633) 3-Fluoro-4-methoxybenzoic acid > (633) 403-20-3 > (633) CHB47000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7201 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 1.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -1.7756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (634) 634 > (634) 3-Methoxy-4-fluorobenzoic acid > (634) 82846-18-2 > (634) CHB47100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0079 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 1.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -1.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (635) 635 > (635) 2-Fluoro-6-methoxybenzoic acid > (635) 137654-21-8 > (635) CHB47200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7541 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 -0.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 1.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 1.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (636) 636 > (636) 2-Fluoro-4-methoxybenzoic acid > (636) 321-24-4 > (636) CHB47300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6688 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 -1.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 0.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -0.4581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (637) 637 > (637) 2-Methoxy-4-Fluorobenzoic Acid > (637) 395-82-4 > (637) CHB47400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1004 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -1.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -0.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 -1.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -1.7134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (638) 638 > (638) 2-Fluoro-3-methoxybenzoic acid > (638) 137654-20-7 > (638) CHB47500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.3037 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 -1.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -2.3735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 M END > (639) 639 > (639) 3-Fluoro-2-methoxybenzoic acid > (639) 106428-05-1 > (639) CHB47600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7566 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -1.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (640) 640 > (640) 2-Fluoro-5-methoxybenzoic acid > (640) 367-83-9 > (640) CHB47700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0993 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -2.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -2.7467 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 6 12 1 0 0 0 0 M END > (641) 641 > (641) 5-Fluoro-2-methoxybenzoic acid > (641) 394-04-7 > (641) CHB47800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1598 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -1.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 0.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.3574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (642) 642 > (642) 3-Fluoro-2-hydroxybenzoic acid > (642) 341-27-5 > (642) CHB47900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7224 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 0.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.5025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (643) 643 > (643) 2-Fluoro-6-hydroxybenzoic acid > (643) 67531-86-6 > (643) CHB48000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5126 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 1.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 0.9144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (644) 644 > (644) 4-Fluoro-2-hydroxybenzoic acid > (644) 345-29-9 > (644) CHB48100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6077 0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 1.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 0.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 2.1074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (645) 645 > (645) 2-Fluoro-4-hydroxybenzoic acid > (645) 65145-13-3 > (645) CHB48200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3361 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -0.4409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (646) 646 > (646) 5-Fluoro-2-hydroxybenzoic acid > (646) 345-16-4 > (646) CHB48300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6320 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 1.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 1.9108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (647) 647 > (647) 2-Fluoro-5-hydroxybenzoic acid > (647) 51446-30-1 > (647) CHB48400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6063 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -0.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.8668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (648) 648 > (648) 4-Fluoro-3-hydroxybenzoic acid > (648) 51446-31-2 > (648) CHB48500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3277 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -2.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -0.2384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (649) 649 > (649) 3-Fluoro-4-hydroxybenzoic acid > (649) 350-29-8 > (649) CHB48600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2520 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 0.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > (650) 650 > (650) Methyl 4-methoxybenzoate > (650) 121-98-2 > (650) CHBW38300 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 2.3479 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -2.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -1.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.3845 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2895 0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 0.3845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (651) 651 > (651) 6-Nitroveratric acid > (651) 4998-7-6 > (651) CHBW38400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8065 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -1.3328 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -0.7217 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (652) 652 > (652) p-Iodobenzoyl chloride > (652) 1711-02-0 > (652) CHB48700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2532 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -1.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.5127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (653) 653 > (653) Benzoyl chloride > (653) 98-88-4 > (653) CHB48711 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 3.9173 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -3.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 -2.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 -2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -2.2937 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 M END > (654) 654 > (654) Benzo[d][1,3]dioxole-5-carbonyl chloride > (654) 25054-53-9 > (654) CHB48721 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2738 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.8216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 0.0116 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (655) 655 > (655) m-Bromobenzoyl chloride > (655) 1711-09-7 > (655) CHB48731 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3229 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 0.7435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -1.0897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0285 -1.7953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -0.3841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -1.0897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -2.3119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (656) 656 > (656) 4-Chloro-2-trifluoromethylbenzoyl chloride > (656) 98187-13-4 > (656) CHB48741 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2566 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -1.6966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 0.1366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (657) 657 > (657) m-Chlorobenzoyl chloride > (657) 618-46-2 > (657) CHB48751 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2236 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -0.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -1.9244 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 M END > (658) 658 > (658) 4-Methoxybenzoyl chloride > (658) 100-07-2 > (658) CHB48761 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6890 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -0.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -2.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -0.9979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 0.2242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.2242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 M END > (659) 659 > (659) 2,3,4,5-Tetrafluorobenzoyl chloride > (659) 94695-48-4 > (659) CHB48771 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1843 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -1.5383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 0.2949 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (660) 660 > (660) 2-Iodobenzoyl chloride > (660) 609-67-6 > (660) CHB48800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5968 -1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -1.8862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -0.0530 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (661) 661 > (661) 3-Iodobenzoyl chloride > (661) 1711-10-0 > (661) CHB48900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2220 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -1.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -0.4523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 -2.2855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 0.1588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (662) 662 > (662) 2,6-Dichlorobenzoyl chloride > (662) 4659-45-4 > (662) CHB49000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6628 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -2.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -0.8516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -0.2405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -0.2405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (663) 663 > (663) 2,3-Dichlorobenzoyl chloride > (663) 2905-60-4 > (663) CHB49100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8503 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -1.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.4211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -2.2542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 0.1900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (664) 664 > (664) 3,5-Dichlorobenzoyl chloride > (664) 2905-62-6 > (664) CHB49200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9076 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -0.5119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -2.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 0.0992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (665) 665 > (665) 3,5-Difluorobenzoyl chloride > (665) 129714-97-2 > (665) CHB49300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4631 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -1.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -0.4745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -1.0856 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 0.1366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (666) 666 > (666) 2,4-Difluorobenzoyl chloride > (666) 72482-64-5 > (666) CHB49400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1843 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -0.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 0.8277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -1.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 1.4388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (667) 667 > (667) 2,6-Difluorobenzoyl chloride > (667) 18063-02-0 > (667) CHB49500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0640 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -0.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.9630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 0.3519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 1.5741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (668) 668 > (668) 3,4-Difluorobenzoyl chloride > (668) 76903-88-3 > (668) CHB49600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7133 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 1.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 2.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.4341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 2.8784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (669) 669 > (669) 2,5-Difluorobenzoyl chloride > (669) 35730-09-7 > (669) CHB49700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5570 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 0.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 1.2755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 1.8866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 1.8866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (670) 670 > (670) 2,3-Difluorobenzoyl chloride > (670) 18355-73-2 > (670) CHB49800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8473 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 1.0255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.4144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 1.6366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (671) 671 > (671) 3-Chloro-4-fluorobenzoyl chloride > (671) 65055-17-6 > (671) CHB49900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7515 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 -0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 0.4942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -0.1168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.1053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (672) 672 > (672) 2-Chloro-4-fluorobenzoyl chloride > (672) 21900-54-9 > (672) CHB50000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9322 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -0.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 -2.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.2242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (673) 673 > (673) 2-Chloro-6-fluorobenzoyl chloride > (673) 79455-63-3 > (673) CHB50100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6546 -1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -2.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -1.0037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.3926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.6147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (674) 674 > (674) 4-Chloro-2-fluorobenzoyl chloride > (674) 394-39-8 > (674) CHB50200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8362 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 0.5486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -1.2846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 1.1596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (675) 675 > (675) 2-Chloro-5-fluorobenzoyl chloride > (675) 21900-51-6 > (675) CHB50300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8372 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 0.6123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 1.2233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -1.2209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (676) 676 > (676) 5-Chloro-2-fluorobenzoyl chloride > (676) 394-29-6 > (676) CHB50400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0851 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -1.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -0.5370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 0.0741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 0.0741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (677) 677 > (677) 3-Chloro-2-fluorobenzoyl chloride > (677) 85345-76-2 > (677) CHB50500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5015 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -2.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -1.1912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.8022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -0.5801 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (678) 678 > (678) 3-Bromo-4-fluorobenzoyl chloride > (678) 672-75-3 > (678) CHB50600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3512 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -2.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 0.0346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (679) 679 > (679) 3-Bromo-5-fluorobenzoyl chloride > (679) 887266-90-2 > (679) CHB50700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9206 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -1.0404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 0.1817 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -0.4293 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 0.7928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (680) 680 > (680) 2-Fluoro-4-bromobenzoyl chloride > (680) 151982-51-3 > (680) CHB50800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5640 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 -1.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 0.0880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -0.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 0.6991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (681) 681 > (681) 2-Bromo-4-fluorobenzoyl chloride > (681) 95383-36-1 > (681) CHB50900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2758 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -0.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 0.9861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.8471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 1.5971 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (682) 682 > (682) 2-Bromo-5-fluorobenzoyl chloride > (682) 111771-13-2 > (682) CHB51000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6489 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 0.8902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -0.9430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 1.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (683) 683 > (683) 2-Bromo-6-fluorobenzoyl chloride > (683) 1020718-20-0 > (683) CHB51100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9142 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.3446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 0.7138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -0.6974 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5301 -1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -0.3446 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (684) 684 > (684) 3-Nitro-4-fluorobenzoyl chloride > (684) 400-94-2 > (684) CHB51200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.8473 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 1.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 1.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 0.1471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.7582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 1.9803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 1.9803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (685) 685 > (685) 2,3,4-Trifluorobenzoyl chloride > (685) 157373-08-5 > (685) CHB51300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0810 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 0.7027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 1.3138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 0.0917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -1.1305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (686) 686 > (686) 2,4,5-Trifluorobenzoyl chloride > (686) 88419-56-1 > (686) CHB51400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9268 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 0.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 0.6284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -0.5937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.8159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (687) 687 > (687) 3,4,5-Trifluorobenzoyl chloride > (687) 177787-26-7 > (687) CHB51500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8716 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 0.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -0.4569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.0680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 1.3763 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 1.3763 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (688) 688 > (688) 2,3,5-Trifluorobenzoyl chloride > (688) 240800-48-0 > (688) CHB51600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.0883 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -0.8923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -1.5034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 0.9409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 0.9409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (689) 689 > (689) 2,3,6-Trifluorobenzoyl chloride > (689) 189807-20-3 > (689) CHB51700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3039 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.4848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 0.1263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -1.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -2.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (690) 690 > (690) 2,4,6-Trifluorobenzoyl chloride > (690) 79538-29-7 > (690) CHB51800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0046 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -1.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -0.0127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 0.5983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -0.6238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.8459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (691) 691 > (691) 2,4-Dichloro-5-fluorobenzoyl chloride > (691) 86393-34-2 > (691) CHB51900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1519 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 1.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 1.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.2200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5537 0.4855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -0.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.9256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 M END > (692) 692 > (692) o-Trifluoromethylbenzoyl chloride > (692) 312-94-7 > (692) CHB52000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.6037 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -1.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -0.9051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -1.2578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4877 -1.8689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -1.6106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -0.6468 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 M END > (693) 693 > (693) m-Trifluoromethylbenzoyl chloride > (693) 2251-65-2 > (693) CHB52100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5751 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -0.6723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2473 -0.5777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -1.2833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -1.9889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (694) 694 > (694) p-Trifluoromethylbenzoyl chloride > (694) 329-15-7 > (694) CHB52200 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6915 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -1.7895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9780 -1.4367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -2.4006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -2.1423 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 10 1 0 0 0 0 M END > (695) 695 > (695) o-Trifluoromethoxybenzoyl chloride > (695) 162046-61-9 > (695) CHB52300 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.5655 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 -1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -0.1863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -0.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -0.1863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8426 -0.7974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 0.1665 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 0.4248 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 10 1 0 0 0 0 M END > (696) 696 > (696) m-Trifluoromethoxybenzoyl chloride > (696) 86270-03-3 > (696) CHB52400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.9542 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 1.0255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 0.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 1.0255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3901 1.3783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 1.6366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.6727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 10 1 0 0 0 0 M END > (697) 697 > (697) p-Trifluoromethoxybenzoyl chloride > (697) 36823-88-8 > (697) CHB52500 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.6662 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 2.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 2.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 1.4366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 1.0838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1308 1.6949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.4728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 0.7310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 0.3782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (698) 698 > (698) 2-Fluoro-3-trifluoromethylbenzoyl chloride > (698) 208173-19-7 > (698) CHB52600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1805 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -1.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -0.0925 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.4453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9110 -1.0564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 0.1657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -0.7981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.9659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (699) 699 > (699) 2-Fluoro-5-trifluoromethylbenzoyl chloride > (699) 207981-46-2 > (699) CHB52700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.6667 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -0.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 0.1131 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -1.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -1.7200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3723 -1.0145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -1.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -2.4256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 11 1 0 0 0 0 M END > (700) 700 > (700) 2-Trifluoromethyl-5-fluorobenzoyl chloride > (700) 216144-70-6 > (700) CHB52800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1353 -1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -0.9778 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0408 -0.7195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.0139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2443 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -2.8110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (701) 701 > (701) 2-Fluoro-6-(trifluoromethyl)benzoylchloride > (701) 109227-12-5 > (701) CHB52900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9501 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -1.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -2.4652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -1.8541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8723 -2.5597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -1.1485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -1.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -0.6320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 3 14 1 0 0 0 0 M END > (702) 702 > (702) 2-Fluoro-4-(trifluoromethyl)benzoylchloride > (702) 126917-10-0 > (702) CHB53000 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4653 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 1.4027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -0.4305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2403 -1.1361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.2751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.4305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -1.6527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (703) 703 > (703) 4-Fluoro-2-(trifluoromethyl)benzoylchloride > (703) 189807-21-4 > (703) CHB53100 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8034 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.7813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -0.4285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9936 -1.0395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 0.1826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -0.0757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -1.8396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (704) 704 > (704) 4-Fluoro-3-(trifluoromethyl)benzoylchloride > (704) 67515-56-4 > (704) CHB53200 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1084 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -2.4297 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -1.8187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7139 -2.5243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -1.1131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -1.8187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -0.5966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (705) 705 > (705) 3-Fluoro-4-(trifluoromethyl)benzoylchloride > (705) 216144-68-2 > (705) CHB53300 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.7479 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -1.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -0.4703 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.3034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3688 -1.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -3.0090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -2.3034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -3.5256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (706) 706 > (706) 3-Fluoro-5-(trifluoromethyl)benzoyl chloride > (706) 171243-30-4 > (706) CHB53400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.5023 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 0.6527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -1.1805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2079 -1.8861 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.4749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -1.1805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -2.4027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (707) 707 > (707) 3-Fluoro-2-(trifluoromethyl)benzoylchloride > (707) 261951-82-0 > (707) CHB53500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3368 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -1.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -0.5370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 0.0741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (708) 708 > (708) 2-Fluoro-4-methoxybenzoyl chloride > (708) 394-42-3 > (708) CHB53600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7332 -1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -2.8113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (709) 709 > (709) 2-Fluoro-6-methoxybenzoyl chloride > (709) 500912-12-9 > (709) CHB53700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7764 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -1.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -0.1933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 0.4178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 4 12 1 0 0 0 0 M END > (710) 710 > (710) 3-Fluoro-4-methoxybenzoyl chloride > (710) 3907-15-1 > (710) CHB53800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2286 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -1.5688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 0.8754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -0.3467 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (711) 711 > (711) 3,5-Dichlorobromobenzene > (711) 19752-55-7 > (711) CHB53900 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0499 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.4535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.4535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (712) 712 > (712) 1,3-Difluoro benzene > (712) 372-18-9 > (712) CHB53911 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7674 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 0.3458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 0.3458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (713) 713 > (713) 1,4-Diiodobenzene > (713) 624-38-4 > (713) CHB53921 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3023 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -1.1284 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 1.3159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.0938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (714) 714 > (714) 2,3-Dichloro iodobenzene > (714) 2101-21-0 > (714) CHB53931 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3097 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 0.8952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -0.5160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (715) 715 > (715) 3-Bromo-4-chlorotoluene > (715) 57310-39-1 > (715) CHB53941 $$$$ -ISIS- 01071015322D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.3216 -0.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.1829 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6511 1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 -0.3971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -0.1195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.1778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -0.4723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 0.9389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > (716) 716 > (716) Hexafluoro bisphenol A > (716) 1478-61-1 > (716) CHB53951 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7980 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -0.1189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 1.1032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 1.1032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.1189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (717) 717 > (717) 1,2,3,4-Tetrafluorobenzene > (717) 551-62-2 > (717) CHB53961 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4489 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -0.0132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -1.4243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (718) 718 > (718) 5-Bromo-2-chlorotoluene > (718) 54932-72-8 > (718) CHB53971 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5586 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 1.5181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 0.1069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 0.1069 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (719) 719 > (719) 3-Fluoro-4-chloro iodo benzene > (719) 202982-67-0 > (719) CHB53981 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 4.7592 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -2.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -2.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -1.7572 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (720) 720 > (720) o-Iodotoluene > (720) 615-37-2 > (720) CHB53991 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4711 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -1.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 1.1275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -0.0946 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (721) 721 > (721) 2,6-Dichlorobromobenzene > (721) 19393-92-1 > (721) CHB54000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3419 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -0.2208 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 -0.2208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 1.0013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -1.4430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (722) 722 > (722) 3,5-Difluoro-4-bromo-1-iodobenzene > (722) 155906-10-8 > (722) CHB54011 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5778 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.6048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 2.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.6048 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (723) 723 > (723) 2,5-Difluoroiodobenzene > (723) 2265-92-1 > (723) CHB54021 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.6480 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 1.9157 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 0.6936 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (724) 724 > (724) o-Bromoiodobenzene > (724) 583-55-1 > (724) CHB54031 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2923 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -0.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -0.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (725) 725 > (725) 2,4-Dibromotoluene > (725) 31543-75-6 > (725) CHB54041 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5549 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -0.8647 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6133 -1.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -0.2537 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5619 -0.8647 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 0.3574 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (726) 726 > (726) 3-Bromo-4-fluoro-1-nitrobenzene > (726) 701-45-1 > (726) CHB54051 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8433 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 0.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -1.0312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -1.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (727) 727 > (727) 4-Bromo-1-chloro-3,5-difluorobenzene > (727) 883546-16-5 > (727) CHB54061 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1826 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.4375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -0.2154 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -2.6596 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (728) 728 > (728) 1-Bromo-5-chloro-3-fluoro-2-iodobenzene > (728) 201849-16-3 > (728) CHB54071 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4120 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 0.5181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -0.8931 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -0.8931 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (729) 729 > (729) 3-Iodo-4-fluorobromobenzene > (729) 116272-41-4 > (729) CHB54081 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.6523 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 0.3347 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.7237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4392 -0.1126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.3347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -0.3709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -1.0765 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 8 1 0 0 0 0 2 13 1 0 0 0 0 M END > (730) 730 > (730) 2-Bromo-4-trifluoromethoxy-1-iodobenzene > (730) 883546-30-3 > (730) CHB54091 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0748 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 1.6110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 0.1998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 0.1998 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (731) 731 > (731) 3,4-Dichlorobromobenzene > (731) 18282-59-2 > (731) CHB54100 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6278 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 1.5962 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 7 1 0 0 0 0 1 15 1 0 0 0 0 M END > (732) 732 > (732) p-Octylbromobenzene > (732) 51554-93-9 > (732) CHB54111 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2942 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 0.1262 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1754 -0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 0.7373 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2942 1.3483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.0959 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (733) 733 > (733) 2,6-Dichloro-4-nitrotoluene > (733) 7149-69-1 > (733) CHB54121 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6154 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -2.5680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -0.1237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (734) 734 > (734) 2,6-Difluorotoluene > (734) 443-84-5 > (734) CHB54131 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1740 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 -0.8434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 0.3787 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (735) 735 > (735) 6-Bromo-1-fluoro-2,4-dimethylbenzene > (735) 344-16-1 > (735) CHB54141 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.3192 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -1.2459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5414 -1.5987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -1.8570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.6348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.2459 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 0.1653 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (736) 736 > (736) 1,4-Dibromo-2-(trifluoromethyl)benzene > (736) 7657-09-2 > (736) CHB54151 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0833 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -1.4001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3610 -1.7529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 -0.7890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.0111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -1.4001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3415 -2.0111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -0.7890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.7529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 0.0111 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 1 15 1 0 0 0 0 M END > (737) 737 > (737) 2,4-Ditrifluoromethylbromobenzene > (737) 327-75-3 > (737) CHB54161 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7243 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 0.4618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5575 0.1090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -0.1493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 1.0728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 0.4618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1450 -0.1493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 0.1090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 1.0728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -0.2438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 1 15 1 0 0 0 0 M END > (738) 738 > (738) 2,6-Ditrifluoromethylbromobenzene > (738) 118527-30-3 > (738) CHB54171 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.3989 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.7377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -1.7377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -0.3265 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (739) 739 > (739) 2-Chloro-4-fluoroiodobenzene > (739) 101335-11-9 > (739) CHB54181 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.0584 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 0.3589 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -1.0523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (740) 740 > (740) 3-Chloro-4-iodotoluene > (740) 116632-42-9 > (740) CHB54191 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7766 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -1.5815 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.1703 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -1.5815 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (741) 741 > (741) 2,5-Dichlorobromobenzene > (741) 1435-50-3 > (741) CHB54200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3343 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 1.4860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 0.0748 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 0.0748 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (742) 742 > (742) 3,4-Difluorochlorobenzene > (742) 696-02-6 > (742) CHB54211 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0035 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -0.0391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8728 -0.6502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 0.5720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 -0.3919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -0.0391 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2186 -0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 0.3137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (743) 743 > (743) 2-Nitro-6-trifluoromethyltoluene > (743) 6656-49-1 > (743) CHB54221 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6040 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 0.9066 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5127 1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.2955 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4543 2.1287 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (744) 744 > (744) 4-Bromo-3-nitrotoluene > (744) 5326-34-1 > (744) CHB54231 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9055 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -0.1069 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -1.5181 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (745) 745 > (745) 3,4-Dibromotoluene > (745) 60956-23-2 > (745) CHB54241 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4060 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -1.4869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -1.4869 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (746) 746 > (746) 4-Bromo-2-fluorotoluene > (746) 51436-99-8 > (746) CHB54251 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2122 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 2.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -0.2558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 0.9663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 3 0 0 0 0 5 9 1 0 0 0 0 M END > (747) 747 > (747) 3-Cyano-5-fluorotoluene > (747) 216976-30-6 > (747) CHB54261 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9727 1.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 1.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 1.0505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4170 1.7561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 0.6977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 2.1089 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (748) 748 > (748) p-Difluoromethoxybromobenzene > (748) 5905-69-1 > (748) CHB54271 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5468 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9228 -0.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -1.1764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 0.2348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 0.7513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -1.6930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (749) 749 > (749) 3-Fluoro-5-trifluoromethylbromobenzene > (749) 130723-13-6 > (749) CHB54281 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9165 -1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.8759 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -2.0980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (750) 750 > (750) 1,2,3-Trichlorobenzene > (750) 87-61-6 > (750) CHB54291 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3648 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -1.3919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -1.3919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 0.0193 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (751) 751 > (751) 2,4-Dichlorobromobenzene > (751) 1193-72-2 > (751) CHB54300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1644 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 1.3471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -1.0971 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (752) 752 > (752) 2,3-Dichloroiodobenzene > (752) 2401-21-0 > (752) CHB54400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7517 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -1.2065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 0.2047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -1.2065 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (753) 753 > (753) 2,5-Dichloroiodobenzene > (753) 29682-41-5 > (753) CHB54500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0038 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -2.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 -2.7377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -2.7377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -1.3265 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (754) 754 > (754) 2,4-Dichloroiodobenzene > (754) 29898-32-6 > (754) CHB54600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0607 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 0.4568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -0.9544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -0.9544 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (755) 755 > (755) 3,4-Dichloroiodobenzene > (755) 20555-91-3 > (755) CHB54700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6311 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 0.1187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 2.5629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 1.3408 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (756) 756 > (756) 2,6-Dichloroiodobenzene > (756) 19230-28-5 > (756) CHB54800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2785 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 -0.7230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 1.7213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 0.4991 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (757) 757 > (757) 3,5-Dichloroiodobenzene > (757) 3032-81-3 > (757) CHB54900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9679 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 0.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -2.2846 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (758) 758 > (758) 2,3-Difluorobromobenzene > (758) 38573-88-5 > (758) CHB55000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4974 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.2221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 0.2221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (759) 759 > (759) 3,5-Difluorobromobenzene > (759) 461-96-1 > (759) CHB55100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4433 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -2.1431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -2.1431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -0.7319 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (760) 760 > (760) 2,4-Difluorobromobenzene > (760) 348-57-2 > (760) CHB55200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4297 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.6431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.2319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -1.6431 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (761) 761 > (761) 2,5-Difluorobromobenzene > (761) 399-94-0 > (761) CHB55300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4982 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -1.6930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 0.7513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -0.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (762) 762 > (762) 2,6-Difluorobromobenzene > (762) 64248-56-2 > (762) CHB55400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6662 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -0.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -0.0160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (763) 763 > (763) 3,4-Difluorobromobenzene > (763) 348-61-8 > (763) CHB55500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0949 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -0.5346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 1.9096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 0.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (764) 764 > (764) 2,6-Difluorochlorobenzene > (764) 38361-37-4 > (764) CHB55600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2748 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -0.5856 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.6365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.6365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 -0.5856 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (765) 765 > (765) 2,3,4-Trifluorobromobenzene > (765) 176317-02-5 > (765) CHB55700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3183 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 1.1723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -0.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -0.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 1.1723 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (766) 766 > (766) 2,4,5-Trifluorobromobenzene > (766) 327-52-6 > (766) CHB55800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5732 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 0.9721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -1.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (767) 767 > (767) 3,4,5-Trifluorobromobenzene > (767) 138526-69-9 > (767) CHB55900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0389 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -1.0938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 0.1284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -1.0937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -2.3159 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (768) 768 > (768) 2,3,5-Trifluorobromobenzene > (768) 133739-70-5 > (768) CHB56000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6486 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -2.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -2.0252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -2.0252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.8030 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -0.8030 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (769) 769 > (769) 2,3,6-Trifluorobromobenzene > (769) 176793-04-7 > (769) CHB56100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6941 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.5992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 -0.6229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.8450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -0.6229 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (770) 770 > (770) 2,4,6-Trifluorobromobenzene > (770) 2367-76-2 > (770) CHB56200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.1731 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 0.1714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -1.2398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -1.2398 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (771) 771 > (771) 3-Chloro-4-fluorobromobenzene > (771) 60811-21-4 > (771) CHB56300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1328 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.5680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 0.8763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -0.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (772) 772 > (772) 3-Chloro-5-fluorobromobenzene > (772) 33863-76-2 > (772) CHB56400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3384 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 1.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 2.3784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -0.0659 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (773) 773 > (773) 3-Chloro-2-fluorobromobenzene > (773) 144584-65-6 > (773) CHB56500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2310 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 1.0971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -1.3471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (774) 774 > (774) 2-Chloro-3-fluorobromobenzene > (774) 883499-24-9 > (774) CHB56600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9252 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -0.0757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -1.4868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -1.4868 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (775) 775 > (775) 3-Fluoro-4-chlorobromobenzene > (775) 60811-18-9 > (775) CHB56700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6773 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -1.4565 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -1.4565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.0453 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (776) 776 > (776) 2-Fluoro-4-chlorobromobenzene > (776) 1996-29-8 > (776) CHB56800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9162 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.3648 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.3648 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.0464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (777) 777 > (777) 2-Chloro-4-fluorobromobenzene > (777) 60811-21-4 > (777) CHB56900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8442 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -0.6148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 0.7964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -0.6148 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (778) 778 > (778) 2-Fluoro-5-chlorobromobenzene > (778) 1996-30-1 > (778) CHB57000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7515 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -1.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 0.3952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -1.0160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (779) 779 > (779) 2-Chloro-5-fluorobromobenzene > (779) 201849-15-2 > (779) CHB57100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3915 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -0.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 1.2348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -0.1764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (780) 780 > (780) 2,5-Dibromofluorobenzene > (780) 1435-52-5 > (780) CHB57200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8565 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -1.2221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 1.2221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (781) 781 > (781) 3,5-Dibromofluorobenzene > (781) 1435-51-4 > (781) CHB57300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4685 -0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 0.3327 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -1.0785 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -1.0785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (782) 782 > (782) 3,4-Dibromofluorobenzene > (782) 2369-37-1 > (782) CHB57400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1160 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -1.3618 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -1.3618 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (783) 783 > (783) 2,4-Dibromofluorobenzene > (783) 1435-53-6 > (783) CHB57500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4330 -1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -2.3480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 0.0963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -1.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (784) 784 > (784) 3,5-Dichlorofluorobenzene > (784) 1435-46-7 > (784) CHB57600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9360 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -2.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.7640 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -2.1752 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -2.1752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (785) 785 > (785) 3,4-Dichlorofluorobenzene > (785) 1435-49-0 > (785) CHB57700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4498 -2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -0.7466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -1.9687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -3.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (786) 786 > (786) 2,3-Dichlorofluorobenzene > (786) 36556-50-0 > (786) CHB57800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1525 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -1.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -3.0190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -1.6078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -3.0190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (787) 787 > (787) 2,5-Dichlorofluorobenzene > (787) 348-59-4 > (787) CHB57900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1975 -1.8388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -0.0056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (788) 788 > (788) o-Chlorobenzyl amine > (788) 89-97-4 > (788) CHB58000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8875 -0.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -1.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (789) 789 > (789) 4-Methoxybenzyl amine > (789) 2393-23-9 > (789) CHB58011 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9497 -1.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -0.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 5 12 1 0 0 0 0 1 2 1 0 0 0 0 M END > (790) 790 > (790) 2,5-Dimethoxyphenethyl amine > (790) 3600-86-0 > (790) CHB58021 $$$$ -ISIS- 01071015322D 18 17 0 0 0 0 0 0 0 0999 V2000 3.1806 0.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -1.2993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -1.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -0.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 0.1118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 13 14 1 0 0 0 0 8 13 1 0 0 0 0 15 16 1 0 0 0 0 5 15 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 M END > (791) 791 > (791) 2,5-Dimethoxy-4-ethylthiophenethyl amine HCl > (791) 207740-24-7 > (791) CHB58031 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 6.6820 -4.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 -4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -2.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 -2.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 -1.6765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5875 -2.0293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 -1.3237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 -1.0654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -2.8986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8597 -3.6042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -2.8986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -2.1930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 5 13 1 0 0 0 0 M END > (792) 792 > (792) 3,5-Ditrifluoromethylbenzylamine > (792) 85068-29-7 > (792) CHB58041 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.2591 -0.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -1.5395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4368 -0.8339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -2.2451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -1.5395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -1.5395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (793) 793 > (793) 2-Fluoro-5-trifluoromethylbenzylamine > (793) 231291-14-8 > (793) CHB58051 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9473 0.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8750 -1.3389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.0723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.5889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (794) 794 > (794) 2-Fluoro-3-trifluoromethylbenzylamine > (794) 238742-82-0 > (794) CHB58061 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 1.2147 -0.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 0.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -1.0160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 -0.6632 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (795) 795 > (795) 3-Bromo-4-fluorobenzylamine hydrochloride > (795) 77771-03-0 > (795) CHB58071 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2131 -1.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -1.4535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -0.0423 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (796) 796 > (796) 2-Bromo-5-fluorobenzylamine > (796) 747392-34-3 > (796) CHB58081 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9019 0.9166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -1.5277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1963 -0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -1.5277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.2332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 3 4 1 0 0 0 0 M END > (797) 797 > (797) 2-(o-Trifluoromethylphenyl)ethylamine > (797) 774-18-5 > (797) CHB58091 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4532 -0.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.1551 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (798) 798 > (798) p-Chlorobenzyl amine > (798) 104-86-9 > (798) CHB58100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1371 -2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 M END > (799) 799 > (799) o-Methylbenzylamine > (799) 89-93-0 > (799) CHB58111 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4381 -0.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 -1.2065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (800) 800 > (800) 3-Chloro-4-methylbenzylamine > (800) 67952-93-6 > (800) CHB58121 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2058 -1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -0.2307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -0.2307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.6419 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (801) 801 > (801) 5-Chloro-2,4-difluorobenzylamine > (801) 924818-16-6 > (801) CHB58131 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3212 -0.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -2.2855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 0.1588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (802) 802 > (802) 3,5-Dichlorobenzylamine > (802) 39989-43-0 > (802) CHB58141 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6441 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 M END > (803) 803 > (803) m-Methoxybenzylamine > (803) 5071-96-5 > (803) CHB58151 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4735 -0.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 -0.9565 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (804) 804 > (804) m-Chlorobenzyl amine > (804) 4152-90-3 > (804) CHB58200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4829 0.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 2.3965 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 M END > (805) 805 > (805) 2-Bromobenzylamine > (805) 3959-05-5 > (805) CHB58300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6622 -0.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -0.3619 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 5 9 1 0 0 0 0 M END > (806) 806 > (806) 3-Bromobenzylamine > (806) 10269-01-9 > (806) CHB58400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7172 -0.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -0.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.7780 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 6 9 1 0 0 0 0 M END > (807) 807 > (807) 4-Bromobenzylamine > (807) 3959-07-7 > (807) CHB58500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8850 -1.1826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 0.6506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (808) 808 > (808) o-Fluorobenzyl amine > (808) 89-99-6 > (808) CHB58600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4957 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -0.7660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (809) 809 > (809) m-Fluorobenzyl amine > (809) 100-82-3 > (809) CHB58700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2730 -0.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -1.0301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (810) 810 > (810) p-Fluorobenzyl amine > (810) 140-75-0 > (810) CHB58800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1495 0.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 0.0736 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (811) 811 > (811) 3-Iodobenzyl amine > (811) 696-40-2 > (811) CHB59000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7088 0.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 0.3762 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (812) 812 > (812) 4-Iodobenzyl amine > (812) 39959-59-6 > (812) CHB59100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6459 0.4383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 1.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 2.2715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (813) 813 > (813) 2,4-Difluorobenzyl amine > (813) 72235-52-0 > (813) CHB59200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3702 2.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 0.8383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 3.2825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (814) 814 > (814) 3,5-Difluorobenzyl amine > (814) 90390-27-5 > (814) CHB59300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9603 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 0.9243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.4868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (815) 815 > (815) 3,4-Difluorobenzyl amine > (815) 72235-53-1 > (815) CHB59400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6079 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 2.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -0.3784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (816) 816 > (816) 2,6-Difluorobenzyl amine > (816) 69385-30-4 > (816) CHB59500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3048 -0.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.4535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 0.9577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (817) 817 > (817) 2,5-Difluorobenzyl amine > (817) 85118-06-5 > (817) CHB59600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1591 1.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 0.2561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 1.4782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (818) 818 > (818) 2,3-Difluorobenzyl amine > (818) 72235-51-9 > (818) CHB59700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6922 -0.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.7339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -0.6773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (819) 819 > (819) 3-Chloro-4-fluorobenzyl amine > (819) 72235-56-4 > (819) CHB59800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7214 0.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -0.0514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.3598 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (820) 820 > (820) 4-Chloro-3-fluorobenzyl amine > (820) 72235-58-6 > (820) CHB59900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.5527 0.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.3236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 1.7348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (821) 821 > (821) 2-Chloro-5-fluorobenzyl amine > (821) 202522-23-4 > (821) CHB60000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1058 -0.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 1.4088 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -1.0355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (822) 822 > (822) 2-Chloro-6-fluorobenzyl amine > (822) 15205-15-9 > (822) CHB60100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3064 -1.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -0.6965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.5256 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (823) 823 > (823) 2-Chloro-4-fluorobenzyl amine > (823) 15205-11-5 > (823) CHB60200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1115 -0.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 1.0569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -0.1653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (824) 824 > (824) 4-Chloro-2-fluorobenzyl amine > (824) 72235-57-5 > (824) CHB60300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.8954 -0.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -0.5502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 0.8610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (825) 825 > (825) 2-Fluoro-5-chlorobenzyl amine > (825) 261723-26-6 > (825) CHB60400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1247 0.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 0.4782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -0.7439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (826) 826 > (826) 3-Chloro-2-fluorobenzylamine > (826) 72235-55-3 > (826) CHB60500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5026 -1.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -0.4465 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 0.7756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (827) 827 > (827) 2-Fluoro-4-bromobenzyl amine > (827) 112734-22-2 > (827) CHB60600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3057 1.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -0.6263 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3641 0.0793 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -0.6263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -1.3319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (828) 828 > (828) o-Trifluoromethylbenzyl amine > (828) 3048-01-9 > (828) CHB60700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0723 0.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 0.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.0687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7500 -0.3631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -1.0687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.7743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (829) 829 > (829) m-Trifluoromethylbenzyl amine > (829) 2740-83-2 > (829) CHB60800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4987 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 0.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6764 1.0473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -0.3639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (830) 830 > (830) p-Trifluoromethylbenzyl amine > (830) 3300-51-4 > (830) CHB60900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6672 1.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.6353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3551 -0.2825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -1.2464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -0.9881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (831) 831 > (831) o-Trifluoromethoxybenzyl amine > (831) 175205-64-8 > (831) CHB61000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.5734 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -0.1299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4457 -0.7410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.2229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 0.4811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (832) 832 > (832) m-Trifluoromethoxybenzyl amine > (832) 93071-75-1 > (832) CHB61100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.9158 0.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 1.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 0.9091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1033 1.5202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 0.5563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 0.2980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (833) 833 > (833) p-Trifluoromethoxybenzyl amine > (833) 93919-56-3 > (833) CHB61200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3216 1.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.1312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5007 0.5744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.8368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -0.1312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 -0.1312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 4 13 1 0 0 0 0 1 2 1 0 0 0 0 M END > (834) 834 > (834) 2-Chloro-5-trifluoromethylbenzyl amine > (834) 15996-78-8 > (834) CHB61300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0200 0.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 1.9486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 0.5374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6825 -0.0736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 0.1846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 1.1485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (835) 835 > (835) 3-Trifluoromethyl-4-chlorobenzyl amine > (835) 62039-92-3 > (835) CHB61400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.1674 0.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -0.1036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6258 0.5171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 -0.1036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -0.7243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 10 1 0 0 0 0 M END > (836) 836 > (836) 2-(Trifluoromethoxy)phenethylamine > (836) 137218-26-9 > (836) CHB61500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1459 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.2923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 0.9298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 0.9298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 M END > (837) 837 > (837) 2,3,4-Trifluorobenzyl amine > (837) 235088-67-2 > (837) CHB61600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5548 -0.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -1.2368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.1743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.1743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 M END > (838) 838 > (838) 2,4,5-Trifluorobenzyl amine > (838) 168644-93-7 > (838) CHB61700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9327 0.7381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 1.3492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 0.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 -1.0950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 1 2 1 0 0 0 0 M END > (839) 839 > (839) 3,4,5-Trifluorobenzyl amine > (839) 235088-69-4 > (839) CHB61800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7271 0.5589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -1.2743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -2.4964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -1.2743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 M END > (840) 840 > (840) 2,3,5-Trifluorobenzyl amine > (840) 244022-72-8 > (840) CHB61900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8466 2.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 0.8165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.8165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 2.0386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 M END > (841) 841 > (841) 2,3,6-Trifluorobenzyl amine > (841) 230295-09-7 > (841) CHB62000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7098 0.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 2.2846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 1.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -0.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 M END > (842) 842 > (842) 2,4,6-Trifluorobenzyl amine > (842) 214759-21-4 > (842) CHB62100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.0232 0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 5 10 1 0 0 0 0 M END > (843) 843 > (843) 2-Fluorophenethylamine > (843) 52721-69-4 > (843) CHB62200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2387 -1.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -1.0632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 6 10 1 0 0 0 0 M END > (844) 844 > (844) 3-Fluorophenethylamine > (844) 404-70-6 > (844) CHB62300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6529 0.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 0.1262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 7 10 1 0 0 0 0 M END > (845) 845 > (845) 4-Fluorophenethylamine > (845) 1583-88-6 > (845) CHB62400 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.4654 1.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 1.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 1.3462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7098 2.0518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 1.3462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.6406 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 10 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 M END > (846) 846 > (846) {2-[2-(Trifluoromethoxy)phenyl]ethyl}amine > (846) 137218-26-9 > (846) CHB62500 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.5352 -0.1702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -0.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 0.1826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0950 -0.4285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 0.5354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 0.7936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 10 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 M END > (847) 847 > (847) {2-[3-(Trifluoromethoxy)phenyl]ethyl}amine > (847) 467461-10-5 > (847) CHB62600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.0047 -0.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 0.3369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6255 0.9479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -0.0159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -0.2742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 10 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 M END > (848) 848 > (848) {2-[4-(Trifluoromethoxy)phenyl]ethyl}amine > (848) 170015-99-3 > (848) CHB62700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1705 0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 M END > (849) 849 > (849) 3-Methoxyphenethylamine > (849) 2039-67-0 > (849) CHBW58000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1796 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.7595 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -1.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (850) 850 > (850) o-Bromobenzyl alcohol > (850) 18982-54-2 > (850) CHB62800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2569 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -0.7389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 0.6723 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (851) 851 > (851) 2-Bromo-5-fluorobenzyl alcohol > (851) 202865-66-5 > (851) CHB62811 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2348 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 0.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (852) 852 > (852) 4-Hydroxyphenethyl alcohol > (852) 501-94-0 > (852) CHB62821 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2555 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -0.4166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3723 0.2890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -0.4166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -1.1222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (853) 853 > (853) m-Trifluoromethylbenzyl alcohol > (853) 349-75-7 > (853) CHB62831 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7110 -0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.7056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -0.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (854) 854 > (854) 3-Fluoro-4-chlorobenzyl alcohol > (854) 202925-10-8 > (854) CHB62841 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0408 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -0.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.4606 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (855) 855 > (855) 5-Bromo-2-methoxybenzyl alcohol > (855) 80866-82-6 > (855) CHB62851 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0858 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 0.8429 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7365 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 0.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 1 3 1 0 0 0 0 M END > (856) 856 > (856) (4-(Methylsulfonyl)phenyl)methanol > (856) 22821-77-8 > (856) CHB62861 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7459 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.3541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3709 0.3515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -1.0597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -0.3541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.3541 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 0.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (857) 857 > (857) 2-Bromo-5-trifluoromethylbenzyl alcohol > (857) 869725-53-1 > (857) CHB62871 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5292 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 2.9449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1402 2.5921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 3.2977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 3.5560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 1.7228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5876 1.0172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 1.7228 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.4284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 0.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 1 16 1 0 0 0 0 M END > (858) 858 > (858) 3,5-Ditrifluoromethylbenzyl alcohol > (858) 32707-89-4 > (858) CHB62881 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5350 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 2.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 2.4214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (859) 859 > (859) 5-Chloro-2-fluorobenzyl alcohol > (859) 188723-58-2 > (859) CHB62891 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1476 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 0.5736 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (860) 860 > (860) m-Bromobenzyl alcohol > (860) 15852-73-0 > (860) CHB62900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9612 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 0.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8612 0.8598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 0.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 -0.5514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -0.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (861) 861 > (861) 4-(Trifluoromethyl)benzyl alcohol > (861) 349-95-1 > (861) CHB62911 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3191 -0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -0.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (862) 862 > (862) 3-Methoxybenzyl alcohol > (862) 6971-51-3 > (862) CHB62921 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0188 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 1.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 1 10 1 0 0 0 0 M END > (863) 863 > (863) 2-(4-Amino-phenyl)ethanol > (863) 104-10-9 > (863) CHB62931 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5254 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.2220 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 0.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (864) 864 > (864) p-Bromobenzyl alcohol > (864) 873-75-6 > (864) CHB63000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5370 -0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 0.6345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -1.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (865) 865 > (865) o-Fluorobenzyl alcohol > (865) 446-51-5 > (865) CHB63100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4791 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -0.5160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (866) 866 > (866) m-Fluorobenzyl alcohol > (866) 456-47-3 > (866) CHB63200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5105 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -0.3426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (867) 867 > (867) p-Fluorobenzyl alcohol > (867) 459-56-3 > (867) CHB63300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.4724 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 1.2928 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (868) 868 > (868) o-Iodobenzyl alcohol > (868) 5159-41-1 > (868) CHB63400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3317 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -0.9869 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (869) 869 > (869) m-Iodobenzyl alcohol > (869) 57455-06-8 > (869) CHB63500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.0442 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -0.4363 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 0.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (870) 870 > (870) p-Iodobenzyl alcohol > (870) 18282-51-4 > (870) CHB63600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7927 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -0.7397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 0.4824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -1.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (871) 871 > (871) 2,4-Dichlorobenzyl alcohol > (871) 1777-82-8 > (871) CHB63700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3359 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 3.2504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 0.8062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (872) 872 > (872) 2,6-Dichlorobenzyl alcohol > (872) 15258-73-8 > (872) CHB63800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5608 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -1.2230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 1.2213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (873) 873 > (873) 3,5-Dichlorobenzyl alcohol > (873) 60211-57-6 > (873) CHB63900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3047 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.9860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -0.4252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (874) 874 > (874) 3,4-Dichlorobenzyl alcohol > (874) 1805-32-9 > (874) CHB64000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0954 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.1706 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.5818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 0.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (875) 875 > (875) 2,5-Dichlorobenzyl alcohol > (875) 5402-73-7 > (875) CHB64100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0459 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 0.1624 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 1.3845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -0.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (876) 876 > (876) 2,4-Difluorobenzyl alcohol > (876) 56456-47-4 > (876) CHB64200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4118 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 1.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 0.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (877) 877 > (877) 3,5-Difluorobenzyl alcohol > (877) 79538-20-8 > (877) CHB64300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1999 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 0.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -0.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (878) 878 > (878) 3,4-Difluorobenzyl alcohol > (878) 85118-05-4 > (878) CHB64400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0567 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 1.0971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -1.3471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -0.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (879) 879 > (879) 2,6-Difluorobenzyl alcohol > (879) 19064-18-7 > (879) CHB64500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7042 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -0.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 0.6657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (880) 880 > (880) 2,3-Difluorobenzyl alcohol > (880) 75853-18-8 > (880) CHB64600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6319 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -0.3910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 1.0202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (881) 881 > (881) 2,5-Difluorobenzyl alcohol > (881) 75853-20-2 > (881) CHB64700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8084 2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 1.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 1.3355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3084 2.0411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 0.6299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 1.3355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.3355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 2.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (882) 882 > (882) 2-Chloro-5-trifluoromethylbenzyl alcohol > (882) 64372-62-9 > (882) CHB64800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5549 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 0.6459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2674 -0.0597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 1.3515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.6459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 1.8680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (883) 883 > (883) 2-Chloro-4-trifluoromethylbenzyl alcohol > (883) 56456-51-0 > (883) CHB64900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1820 2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.2105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0652 0.5049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.9161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 1.2105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 2.4326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 2.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (884) 884 > (884) 2-Chloro-3-(trifluoromethyl)benzyl alcohol > (884) 261763-20-6 > (884) CHB65000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5904 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 1.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3875 1.6443 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 0.4222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 0.6805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 2.4445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 1.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (885) 885 > (885) 4-Chloro-3-(trifluoromethyl)benzyl alcohol > (885) 65735-71-9 > (885) CHB65100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1153 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -0.6575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8209 -1.3631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 0.0480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.6575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 -0.6575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (886) 886 > (886) 5-Chloro-2-(trifluoromethyl)benzyl alcohol > (886) 261763-21-7 > (886) CHB65200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3709 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -0.9166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7459 -0.2110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -1.6222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -0.9166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -0.9166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 0.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (887) 887 > (887) 2-Fluoro-5-trifluoromethylbenzyl alcohol > (887) 207974-09-2 > (887) CHB65300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1929 0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 1.7924 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 0.3812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8985 -0.2299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 0.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 0.9922 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 0.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (888) 888 > (888) 3-Trifluoromethyl-4-fluorobenzyl alcohol > (888) 67515-61-1 > (888) CHB65400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.7112 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 1.9014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1112 1.3848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 0.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.0264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 0.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (889) 889 > (889) 4-Trifluoromethyl-3-fluorobenzyl alcohol > (889) 230295-16-6 > (889) CHB65500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1146 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -0.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.4721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4090 0.2335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -0.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -1.1777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 1.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (890) 890 > (890) 2-Trifluoromethyl-5-fluorobenzyl alcohol > (890) 238742-82-0 > (890) CHB65600 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7174 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -2.1235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -0.9014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0118 -0.1958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -0.9014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -1.6070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 0.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (891) 891 > (891) 2-Trifluoromethyl-4-fluorobenzyl alcohol > (891) 220227-29-2 > (891) CHB65700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.8383 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 0.3680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -0.8541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9841 -0.1485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -1.5597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (892) 892 > (892) 4-Trifluoromethyl-2-fluorobenzyl alcohol > (892) 197239-49-9 > (892) CHB65800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0958 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -0.1229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2126 0.5827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -0.8285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -0.1229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 1.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (893) 893 > (893) 3-Fluoro-5-(trifluoromethyl)benzyl alcohol > (893) 184970-29-4 > (893) CHB65900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9361 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -1.0325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6417 -0.3270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -1.7381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -1.0325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 0.1896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (894) 894 > (894) 2-Fluoro-6-(trifluoromethyl)benzyl alcohol > (894) 152211-15-9 > (894) CHB66000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.6820 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 0.6813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4348 -0.0243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 1.3869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 0.6813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.9034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (895) 895 > (895) 2-Fluoro-3-(trifluoromethyl)benzyl alcohol > (895) 207981-45-1 > (895) CHB66100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8940 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 0.8055 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.5996 1.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 0.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 0.8055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 2.0276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 M END > (896) 896 > (896) 2-Fluorobenzenesulfonyl chloride > (896) 2905-21-7 > (896) CHB66200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1362 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 0.0969 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2493 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 0.4073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 M END > (897) 897 > (897) Alpha-toluenesulfonyl fluoride > (897) 329-98-6 > (897) CHB 66211 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1201 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 0.3692 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4548 -0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.7220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 M END > (898) 898 > (898) Alpha-toluenesulfonyl fluoride > (898) 329-98-6 > (898) CHB66221 > (898) UN2923 > (898) 8 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0057 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 0.6813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0418 1.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 0.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.6813 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2278 0.3285 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 1 2 1 0 0 0 0 12 13 3 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > (899) 899 > (899) Tosylmethyl isocyanide > (899) 36635-61-7 > (899) CHB66231 > (899) UN2811 > (899) 6.1 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1949 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 1.4922 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 0.2700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.2700 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9005 -0.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 0.2700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 1 9 1 0 0 0 0 M END > (900) 900 > (900) 4-Bromo-3-fluorobenzene sulfonyl chloride > (900) 351003-51-5 > (900) CHB66241 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1352 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.8126 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5704 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -1.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -0.8126 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 3 0 0 0 0 2 11 1 0 0 0 0 M END > (901) 901 > (901) 2-Cyanobenzenesulfonyl chloride > (901) 69360-26-5 > (901) CHB66251 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 6.5098 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1544 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1544 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -1.1139 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.2206 -1.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -0.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -1.1139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (902) 902 > (902) 4-Ethylbenzenesulphonyl chloride > (902) 16712-69-9 > (902) CHB66261 $$$$ -ISIS- 01071015322D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8785 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.1974 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.1729 -1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.9030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 0.9194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0091 1.5304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 1.2722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 0.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 0.9194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4534 0.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 1.2722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 1.5304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 11 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 3 15 1 0 0 0 0 M END > (903) 903 > (903) 3,5-Ditrifluoromethylbenzenesulfonyl chloride > (903) 39234-86-1 > (903) CHB66271 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2417 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -1.3508 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4639 -1.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -1.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.0563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.4716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3694 1.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 1.8244 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4638 0.7660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 3 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (904) 904 > (904) 3-Fluoro-4-nitrobenzenesulfonyl chloride > (904) 86156-93-6 > (904) CHB66281 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5708 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 0.3511 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3126 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.0017 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -0.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 3 0 0 0 0 3 11 1 0 0 0 0 M END > (905) 905 > (905) 3-Cyanobenzenesulfonyl chloride > (905) 56542-67-7 > (905) CHB66291 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9087 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 0.1303 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.6504 -0.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -0.2225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 0.1303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 3 11 1 0 0 0 0 M END > (906) 906 > (906) 3-Fluorobenzenesulfonyl chloride > (906) 701-27-9 > (906) CHB66300 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.8047 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.1075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0268 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 0.1075 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5464 0.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 0.4603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 M END > (907) 907 > (907) 2-Methylpropane-1-sulfonyl chloride > (907) 35432-36-1 > (907) CHB66311 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6191 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 0.7409 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.3247 1.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 0.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 0.7409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (908) 908 > (908) 3-Methoxybenzenesulfonyl chloride > (908) 10130-74-2 > (908) CHB66321 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.0611 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.0394 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.7667 1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.3338 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.7449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.7449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (909) 909 > (909) 2,6-Difluorobenzenesulfonyl chloride > (909) 60230-36-6 > (909) CHB66331 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8614 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 0.2804 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.1558 -0.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 0.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 0.2804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 0.2804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 M END > (910) 910 > (910) 4-Fluorobenzenesulfonyl chloride > (910) 349-88-2 > (910) CHB66400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8315 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 0.3950 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.5371 1.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 0.3950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 1.6172 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 M END > (911) 911 > (911) 2-Bromobenzenesulfonyl chloride > (911) 2905-25-1 > (911) CHB66500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1755 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.0991 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0827 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 0.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -0.2537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 0.0991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 3 11 1 0 0 0 0 M END > (912) 912 > (912) 3-Bromobenzenesulfonyl chloride > (912) 2905-24-0 > (912) CHB66600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1616 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -0.0967 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5440 -0.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -0.0967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -0.0967 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 M END > (913) 913 > (913) 4-Bromobenzenesulfonyl chloride > (913) 98-58-8 > (913) CHB66700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9877 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 0.1159 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.6933 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 -0.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.1159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 1.3380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 M END > (914) 914 > (914) 2-Chlorobenzenesulfonyl chloride > (914) 2905-23-9 > (914) CHB66800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3663 0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -0.1197 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.1081 -0.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 0.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -0.4725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -0.1197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 3 11 1 0 0 0 0 M END > (915) 915 > (915) 3-Chlorobenzenesulfonyl chloride > (915) 2888-06-4 > (915) CHB66900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3739 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -0.8627 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.0795 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -1.5683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 1.2541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -0.1571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (916) 916 > (916) 2,3-Dichlorobenzenesulfonyl chloride > (916) 82417-45-6 > (916) CHB67000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0614 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -1.1530 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.7670 -1.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -1.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -1.8586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 1.6694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.4474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (917) 917 > (917) 2,4-Dichlorobenzenesulfonyl chloride > (917) 16271-33-3 > (917) CHB67100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8997 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -1.3298 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6414 -1.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -1.9408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -0.1077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -0.1077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (918) 918 > (918) 2,5-Dichlorobenzenesulfonyl chloride > (918) 5402-73-3 > (918) CHB67200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8135 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -0.4322 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.5191 -0.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -0.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -1.1378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 2.3902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 1.6846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (919) 919 > (919) 3,4-Dichlorobenzenesulfonyl chloride > (919) 98-31-7 > (919) CHB67300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7031 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -0.7377 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4087 -0.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -1.4433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 1.3791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.3791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (920) 920 > (920) 3,5-Dichlorobenzenesulfonyl chloride > (920) 705-21-5 > (920) CHB67400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7031 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -0.6440 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4087 -0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -1.3496 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 0.0616 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 0.0616 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (921) 921 > (921) 2,6-Dichlorobenzenesulfonyl chloride > (921) 6579-54-0 > (921) CHB67500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2250 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.1530 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.9306 -0.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -0.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.8586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.6694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.5526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (922) 922 > (922) 2-Fluoro-4-bromobenzenesulfonyl chloride > (922) 216159-03-4 > (922) CHB67600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7649 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -0.4947 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.4705 -0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 -0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -1.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 0.2109 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 2.3277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (923) 923 > (923) 4-Fluoro-2-bromobenzenesulfonyl chloride > (923) 351003-45-7 > (923) CHB67700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1625 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -1.1843 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.8681 -1.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -1.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -1.8898 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 1.6381 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 0.9325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (924) 924 > (924) 3-Fluoro-4-bromobenzenesulfonyl chloride > (924) 351003-51-5 > (924) CHB67800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4852 -0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -0.5946 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2204 -1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -0.5946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -1.2057 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (925) 925 > (925) 4-Bromomethylbenzenesulfonyl chloride > (925) 66176-39-4 > (925) CHB67900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.4693 -1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -1.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -1.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -1.4535 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.6754 -0.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -2.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -1.6558 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -0.0721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1938 -0.3134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.5758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 0.2446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 M END > (926) 926 > (926) 2-Trifluoromethylbenzenesulfonyl chloride > (926) 776-04-5 > (926) CHB68000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5687 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -2.1546 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.2743 -2.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -2.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -2.8602 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.0378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (927) 927 > (927) 3-Fluoro-4-methylbenzenesulfonyl chloride > (927) 90260-13-2 > (927) CHB68100 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.4993 0.3092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1104 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 -0.3964 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2062 -0.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -0.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 -1.1020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 1 4 1 0 0 0 0 M END > (928) 928 > (928) Isopropylsulfonyl chloride > (928) 10147-37-2 > (928) CHB68200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8820 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 -0.3874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -0.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (929) 929 > (929) 2-Fluorophenyl isocyanate > (929) 16744-98-2 > (929) CHB68300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2701 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -0.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8466 0.6661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -0.7451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -0.0395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -0.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 1.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 1 11 1 0 0 0 0 M END > (930) 930 > (930) 4-(Trifluoromethyl)phenyl isocyanate > (930) 1548-13-6 > (930) CHB68311 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4104 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -0.2994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 -0.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 0.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (931) 931 > (931) 3-Fluorophenyl isocyanate > (931) 404-71-7 > (931) CHB68400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5021 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 0.7368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 0.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (932) 932 > (932) 4-Fluorophenyl isocyanate > (932) 1195-45-5 > (932) CHB68500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0625 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -0.4959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 1.6209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 0.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 0.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (933) 933 > (933) 2,4-Difluorophenyl isocyanate > (933) 59025-55-7 > (933) CHB68600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5625 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.1027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 2.5139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 1.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (934) 934 > (934) 2,5-Difluorophenyl isocyanate > (934) 39718-32-6 > (934) CHB68700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2722 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -0.2895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 0.9326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 -0.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (935) 935 > (935) 2,6-Difluorophenyl isocyanate > (935) 65295-69-4 > (935) CHB68800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2229 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 0.3931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -1.0181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -1.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (936) 936 > (936) 3,4-Difluorophenyl isocyanate > (936) 42601-04-7 > (936) CHB68900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7361 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 1.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 0.9757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3192 0.6230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 0.3647 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 1.5868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 -0.0826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 1 12 1 0 0 0 0 M END > (937) 937 > (937) 4-(Trifluoromethoxy)phenyl isocyanate > (937) 35037-73-1 > (937) CHB69000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0693 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -1.2895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -1.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 -1.2895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (938) 938 > (938) 2-Fluorophenyl isothiocyanate > (938) 38985-64-7 > (938) CHB69100 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5516 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -0.6666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5652 0.0390 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -1.3722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.6666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -0.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 0.5555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 1 11 1 0 0 0 0 M END > (939) 939 > (939) p-Trifluoromethylphenyl isothiocyanate > (939) 1645-65-4 > (939) CHB69111 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8668 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -0.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.1653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 4 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (940) 940 > (940) 4-Cyanophenyl isothiocyanate > (940) 2719-32-6 > (940) CHB69121 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2770 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 -0.5785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 0.1271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (941) 941 > (941) 3-Fluorophenyl isothiocyanate > (941) 404-72-8 > (941) CHB69200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0001 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 1.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 0.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 0.8417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (942) 942 > (942) 4-Fluorophenyl isothiocyanate > (942) 1544-68-9 > (942) CHB69300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2096 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -0.2916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 0.9306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -0.2916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -0.2916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (943) 943 > (943) 2,6-Difluorophenyl isothiocyanate > (943) 207974-17-2 > (943) CHB69400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3415 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.7438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 1.3730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -0.0382 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (944) 944 > (944) 2,4-Difluorophenyl isothiocyanate > (944) 141106-52-7 > (944) CHB69500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8395 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -1.3014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 0.1098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -1.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 -0.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (945) 945 > (945) 2,5-Difluorophenyl isothiocyanate > (945) 206559-57-1 > (945) CHB69600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4999 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -0.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 1.4001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -0.0111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (946) 946 > (946) 3,5-Difluorophenyl isothiocyanate > (946) 302912-39-6 > (946) CHB69700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6540 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 0.6743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -0.7368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 -0.0312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (947) 947 > (947) 3,4-Difluorophenyl isothiocyanate > (947) 113028-75-4 > (947) CHB69800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0895 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 0.7431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -0.4791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -0.4791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (948) 948 > (948) 2,3-Difluorophenyl isothiocyanate > (948) 363179-57-1 > (948) CHB69900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 2.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 1.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 2.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 0.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (949) 949 > (949) 2-methyl-5-fluorophenyl isothiocyanate > (949) 175205-39-7 > (949) CHB70000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5848 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 0.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 0.0209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (950) 950 > (950) 2,6-Dimethylphenyl isothiocyanate > (950) 19241-16-8 > (950) CHB70100 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3346 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 2.3511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3710 2.9622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 1.9983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 2.7039 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 1.1290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0986 0.4234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 1.1290 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 1.8346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -0.0931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.0931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 11 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 1 15 1 0 0 0 0 M END > (951) 951 > (951) 3,5-Bis(trifluoromethyl)phenyl isothiocyanate > (951) 23165-29-9 > (951) CHB70200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6990 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 1.1652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (952) 952 > (952) 2-Fluorostyrene > (952) 394-46-7 > (952) CHB70300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6547 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 1.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 0.8359 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (953) 953 > (953) trans-3-Fluorocinnamic acid > (953) 20595-30-6 > (953) CHB70311 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1200 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 1.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 0.3145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 2.4313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (954) 954 > (954) trans-2,4-Difluorocinnamic acid > (954) 94977-52-3 > (954) CHB70321 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3742 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 0.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.6801 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 1.4367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (955) 955 > (955) trans-2,6-Difluorocinnamic acid > (955) 102082-89-3 > (955) CHB70331 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9638 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 -1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.8294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 1.2874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (956) 956 > (956) trans-3,5-Difluorocinnamic acid > (956) 147700-58-1 > (956) CHB70341 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0263 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 0.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.4276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 1.8388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (957) 957 > (957) trans-2,5-Difluorocinnamic acid > (957) 112898-33-6 > (957) CHB70351 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0852 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -0.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 0.3047 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2283 -0.3064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -0.0481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 0.9157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 6 12 1 0 0 0 0 M END > (958) 958 > (958) 3-(Trifluoromethyl)cinnamic acid > (958) 779-89-5 > (958) CHB70361 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5431 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 0.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 0.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 M END > (959) 959 > (959) trans-p-Coumaric acid > (959) 501-98-4 > (959) CHB70371 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5986 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 1.0111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (960) 960 > (960) 3-Fluorostyrene > (960) 350-51-6 > (960) CHB70400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.5516 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 0.2818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (961) 961 > (961) 4-Fluorostyrene > (961) 405-99-2 > (961) CHB70500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2120 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 0.1285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.3506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (962) 962 > (962) 2,4-Difluorostyrene > (962) 399-53-1 > (962) CHB70600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2473 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.3327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -0.0785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (963) 963 > (963) 3,4-Difluorostyrene > (963) 405-03-8 > (963) CHB70700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.7772 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -0.5160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 0.8952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (964) 964 > (964) 2,5-Difluorostyrene > (964) 305371-97-5 > (964) CHB70800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.0448 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 2.4131 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (965) 965 > (965) 2-Bromostyrene > (965) 2039-88-5 > (965) CHB70900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8867 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.0131 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (966) 966 > (966) 3-Bromostyrene > (966) 2039-86-3 > (966) CHB71000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3166 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 0.6234 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (967) 967 > (967) 4-Bromostyrene > (967) 2039-82-9 > (967) CHB71100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6614 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 2.1366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 M END > (968) 968 > (968) 2'-Fluoroacetophenone > (968) 445-27-2 > (968) CHB71200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4730 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -0.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 1.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (969) 969 > (969) 3'-Hydroxyacetophenone > (969) 121-71-1 > (969) CHB71211 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6987 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 0.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 0.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 1.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (970) 970 > (970) 2',4'-Dihydroxyacetophenone > (970) 89-84-9 > (970) CHB71221 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4454 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 -0.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 M END > (971) 971 > (971) Propiophenone > (971) 93-55-0 > (971) CHB71231 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0418 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -0.5173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7835 -0.8701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 -1.1284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -0.1645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.1284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.3159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 0.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 1 6 1 0 0 0 0 1 14 2 0 0 0 0 M END > (972) 972 > (972) 1-(3,5-Difluorophenyl)-2,2,2-trifluoroethanone > (972) 845823-12-3 > (972) CHB71241 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7459 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 0.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 1.3150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 0.0929 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -1.1292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (973) 973 > (973) 2',4'-Dichloro-5'-fluoroacetophenone > (973) 704-10-9 > (973) CHB71251 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5966 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 1.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -1.0980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 1.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (974) 974 > (974) 2',6'-Dichloro-3'-fluoroacetophenone > (974) 290835-85-7 > (974) CHB71261 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7973 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 0.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.2561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 1.4782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (975) 975 > (975) 3'-Chloro-4'-fluoroacetophenone > (975) 2923-66-2 > (975) CHB71271 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4848 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (976) 976 > (976) 2'-Bromo-4'-fluoroacetophenone > (976) 403-29-2 > (976) CHB71281 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1744 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -0.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 0.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 M END > (977) 977 > (977) 4'-Aminoacetophenone > (977) 99-92-3 > (977) CHB71291 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6320 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -0.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.8241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (978) 978 > (978) 3'-Fluoroacetophenone > (978) 455-36-7 > (978) CHB71300 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0611 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 1.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -0.3064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6445 -1.0120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.3992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.3064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 7 14 1 0 0 0 0 M END > (979) 979 > (979) 4'-Hydroxy-2'-trifluoromethylacetophenone > (979) 220227-53-2 > (979) CHB71311 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.5612 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 0.2299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2358 -0.3812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.8409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 0.5827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.1813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 M END > (980) 980 > (980) 4'-Fluoro-3'-trifluoromethylacetophenone > (980) 208173-24-4 > (980) CHB71321 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 6.3452 -3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -4.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -2.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 -3.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > (981) 981 > (981) 2',4'-Dihydroxy-3'-propylacetophenone > (981) 40786-69-4 > (981) CHB71331 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4577 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 1.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 2.4680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 1.2458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 0.0237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (982) 982 > (982) 3',4',5'-Trifluoroacetophenone > (982) 220141-73-1 > (982) CHB71341 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9739 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 2.2850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (983) 983 > (983) 2'-Fluoro-5'-methylacetophenone > (983) 446-07-1 > (983) CHB71351 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6387 -0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 0.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 0.9470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.9470 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (984) 984 > (984) 3'-Bromo-2'-fluoroacetophenone > (984) 161957-61-5 > (984) CHB71361 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7077 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 1.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 2.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (985) 985 > (985) 2',4',6'-Trihydroxyacetophenone > (985) 480-66-0 > (985) CHB71371 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6369 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 0.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 M END > (986) 986 > (986) 4'-Fluoroacetophenone > (986) 403-42-9 > (986) CHB71400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6301 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -0.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 1.2949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 M END > (987) 987 > (987) 2'-Bromoacetophenone > (987) 2142-69-0 > (987) CHB71500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7032 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 1.2324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (988) 988 > (988) 3'-Bromoacetophenone > (988) 2142-63-4 > (988) CHB71600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3998 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 M END > (989) 989 > (989) 4'-Bromoacetophenone > (989) 99-90-1 > (989) CHB71700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4112 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 0.8865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.8865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (990) 990 > (990) 2',3'-Difluoroacetophenone > (990) 18355-80-1 > (990) CHB71800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1301 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 1.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -0.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.8492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (991) 991 > (991) 2',6'-Difluoroacetophenone > (991) 13670-99-0 > (991) CHB71900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1702 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -0.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 0.6990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (992) 992 > (992) 2',4'-Difluoroacetophenone > (992) 364-83-0 > (992) CHB72000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8174 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -0.5659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.8784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (993) 993 > (993) 2',5'-Difluoroacetophenone > (993) 1979-36-8 > (993) CHB72100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7640 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 0.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 0.3498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 1.5720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (994) 994 > (994) 3',4'-Difluoroacetophenone > (994) 369-33-5 > (994) CHB72200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6299 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -0.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -2.0034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.4409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (995) 995 > (995) 3',5'-Difluoroacetophenone > (995) 123577-99-1 > (995) CHB72300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1540 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.2850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5516 -0.5794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -1.2850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.9906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (996) 996 > (996) 2'-(Trifluoromethyl)acetophenone > (996) 17408-14-9 > (996) CHB72400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0980 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -1.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -0.6016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9935 -1.2127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -0.9544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 0.0095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 M END > (997) 997 > (997) 3'-(Trifluoromethyl)acetophenone > (997) 349-76-8 > (997) CHB72500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9605 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 1.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8618 1.2056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -0.2056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 M END > (998) 998 > (998) 4'-(Trifluoromethyl)acetophenone > (998) 709-63-7 > (998) CHB72600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4706 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.5810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1988 0.9338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.0301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 0.2282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 10 1 0 0 0 0 M END > (999) 999 > (999) 2'-(Trifluoromethoxy)acetophenone > (999) 220227-93-0 > (999) CHB72700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.9660 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 0.9387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4421 0.3276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 1.2915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 1.5498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1000) 1000 > (1000) 3'-(Trifluoromethoxy)acetophenone > (1000) 170141-63-6 > (1000) CHB72800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4667 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 1.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 1.3046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0974 1.6574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 1.9157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.9518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1001) 1001 > (1001) 4'-(Trifluoromethoxy)acetophenone > (1001) 85013-98-5 > (1001) CHB72900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8571 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 1.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 1.6636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (1002) 1002 > (1002) 2'-Fluoro-4'-hydroxyacetophenone > (1002) 98619-07-9 > (1002) CHB73000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5452 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 1.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -0.1814 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (1003) 1003 > (1003) 4'-fluoro-2'-hydroxyacetophenone > (1003) 1481-27-2 > (1003) CHB73100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.2216 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -0.9430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (1004) 1004 > (1004) 5'-Fluoro-2'-hydroxyacetophenone > (1004) 394-32-1 > (1004) CHB73200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.8501 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 1.5629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (1005) 1005 > (1005) 2'-Fluoro-5'-hydroxyacetophenone > (1005) 145300-04-5 > (1005) CHB73300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.7612 2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 2.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 2.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 2.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 3.2907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (1006) 1006 > (1006) 3'-Fluoro-4'-hydroxyacetophenone > (1006) 403-14-5 > (1006) CHB73400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 4.2261 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -2.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 -2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -3.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -1.4204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (1007) 1007 > (1007) 2'-Fluoro-6'-hydroxyacetophenone > (1007) 93339-98-1 > (1007) CHB73500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0347 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -0.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 0.6011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 5 12 1 0 0 0 0 M END > (1008) 1008 > (1008) 2'-Fluoro-4'-methoxyacetophenone > (1008) 74457-86-6 > (1008) CHB73600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7964 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 0.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -0.1727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 7 12 1 0 0 0 0 M END > (1009) 1009 > (1009) 4'-Fluoro-2'-methoxyacetophenone > (1009) 51788-80-8 > (1009) CHB73700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9743 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 0.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 1.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 6 12 1 0 0 0 0 M END > (1010) 1010 > (1010) 3'-Fluoro-4'-methoxyacetophenone > (1010) 455-91-4 > (1010) CHB73800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6600 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 1.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -1.2485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 M END > (1011) 1011 > (1011) 4'-Fluoro-3'-methoxyacetophenone > (1011) 64287-19-0 > (1011) CHB73900 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8174 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 1.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 2.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 8 12 1 0 0 0 0 M END > (1012) 1012 > (1012) 5'-Fluoro-2'-methoxyacetophenone > (1012) 445-82-9 > (1012) CHB74000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1463 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 0.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -1.4967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 5 12 1 0 0 0 0 M END > (1013) 1013 > (1013) 2'-Fluoro-6'-methoxyacetophenone > (1013) 120484-50-6 > (1013) CHB74100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2975 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.2109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6503 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 0.5637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 0.8220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -0.1419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1014) 1014 > (1014) 2,2,2-Trifluoroacetophenone > (1014) 434-45-7 > (1014) CHB74200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.2359 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 0.7019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1169 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.3491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 1.0547 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 1.3129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.1313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (1015) 1015 > (1015) 2'-Chloro-2,2,2-trifluoroacetophenone > (1015) 5860-95-7 > (1015) CHB74300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4795 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 0.0959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4795 1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 0.7069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.5152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -0.2569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.4486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (1016) 1016 > (1016) 3'-Chloro-2,2,2-trifluoroacetophenone > (1016) 321-31-3 > (1016) CHB74400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.5042 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 0.5255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8570 -0.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 0.1727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.8783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 1.1366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -0.0856 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > (1017) 1017 > (1017) 4'-Chloro-2,2,2-trifluoroacetophenone > (1017) 321-37-9 > (1017) CHB74500 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1100 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 1.6736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4628 0.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -0.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 2.0264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 2.2846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 1.3208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1018) 1018 > (1018) 2,2,2,2'-Tetrafluoroacetophenone > (1018) 124004-75-7 > (1018) CHB74600 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5451 0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -0.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5451 0.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 0.2278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -0.7360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -0.4778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 0.4861 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1019) 1019 > (1019) 2,2,2,3'-Tetrafluoroacetophenone > (1019) 708-64-5 > (1019) CHB74700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7410 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -0.1933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0938 -1.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.8043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 0.1595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 0.4178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1020) 1020 > (1020) 2,2,2,4'-Tetrafluoroacetophenone > (1020) 655-32-3 > (1020) CHB74800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5523 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 0.2582 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -0.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 1.4803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1021) 1021 > (1021) 2-Fluorophenylboronic acid > (1021) 1993-03-9 > (1021) CBC00100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5189 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -0.5494 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -1.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 1.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 3 0 0 0 0 2 10 1 0 0 0 0 M END > (1022) 1022 > (1022) 2-Cyanophenylboronic acid > (1022) 138642-62-3 > (1022) CBC00200 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1378 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -0.9284 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -0.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1023) 1023 > (1023) 4-Benzyloxyphenylboronic acid > (1023) 146631-00-7 > (1023) CBC00300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2290 -1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -1.2755 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -1.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -0.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1024) 1024 > (1024) 3-Methylphenyl boronic acid > (1024) 17933-03-8 > (1024) CBC00400 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 2.3084 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.4708 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -1.0819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1916 -1.6930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -1.0819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 0.7513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.6930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 M END > (1025) 1025 > (1025) 3,5-Difluoro-4-difluoromethoxyphenylboronic acid > (1025) 915401-97-7 > (1025) CBC00500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7673 -0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -1.0703 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -0.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1026) 1026 > (1026) 3-Hydroxymethylphenylboronic acid > (1026) 87199-15-3 > (1026) CBC00600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4482 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -0.0615 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 2 0 0 0 0 4 10 1 0 0 0 0 M END > (1027) 1027 > (1027) 4-Formylphenylboronic acid > (1027) 87199-17-5 > (1027) CBC00700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0729 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 0.0728 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -0.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 1.2949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1028) 1028 > (1028) 3-Fluorophenylboronic acid > (1028) 768-35-4 > (1028) CBC01100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1174 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 1.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 1.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 1.3095 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 1.3095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1029) 1029 > (1029) 4-Fluorophenylboronic Acid > (1029) 1765-93-1 > (1029) CBC01200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4151 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 2.5937 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 2.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 1.3716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6433 2.0772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 1.3716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 0.6660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1030) 1030 > (1030) 2-(Trifluoromethyl)phenylboronic acid > (1030) 1423-27-4 > (1030) CBC01300 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2360 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 0.1484 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -0.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 0.1484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2444 -0.4627 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -0.2044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 0.7595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1031) 1031 > (1031) 3-(Trifluoromethyl)phenylboronic acid > (1031) 1423-26-3 > (1031) CBC01400 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.2223 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 0.4667 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 1.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8945 1.1723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 0.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 -0.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1032) 1032 > (1032) 4-(Trifluoromethyl)phenylboronic acid > (1032) 128796-39-4 > (1032) CBC01500 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3308 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 1.2291 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 1.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -0.6041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3530 -0.2513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -1.2152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -0.9569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1033) 1033 > (1033) 2-(Trifluoromethoxy)phenylboronic acid > (1033) 175676-65-0 > (1033) CBC01600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.4186 1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 2.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 1.2422 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 1.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 0.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 1.5949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3784 0.9839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 1.9477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 2.2060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1034) 1034 > (1034) 3-(Trifluoromethoxy)phenylboronic acid > (1034) 179113-90-7 > (1034) CBC01700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4493 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 0.6624 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 0.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 1.2734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4092 1.6262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 1.8845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 0.9206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1035) 1035 > (1035) 4-(Trifluoromethoxy)phenylboronic acid > (1035) 139301-27-2 > (1035) CBC01800 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.2243 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 0.3334 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 0.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 0.3334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1076 -0.3722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 1.0390 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 0.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 1.5555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 2 14 1 0 0 0 0 M END > (1036) 1036 > (1036) 2-Fluoro-4-(trifluoromethyl)phenylboronic acid > (1036) 503309-11-3 > (1036) CBC01900 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4513 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 0.2734 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -0.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 0.2734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0291 -0.3376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.8845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -0.0794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 1.6846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 2 14 1 0 0 0 0 M END > (1037) 1037 > (1037) 2-Fluoro-5-(trifluoromethyl)phenylboronic acid > (1037) 352535-96-7 > (1037) CBC02000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2062 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 0.6332 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 1.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 1.8553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.8553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1038) 1038 > (1038) 2,3-Difluorophenylboronic acid > (1038) 121219-16-7 > (1038) CBC02100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4653 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 0.9415 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 0.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 1.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 0.9415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 2.1636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1039) 1039 > (1039) 2,4-Difluorophenylboronic acid > (1039) 144025-03-6 > (1039) CBC02200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3646 1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 1.3438 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 1.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 0.1216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 2.5659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1040) 1040 > (1040) 2,5-Difluorophenylboronic acid > (1040) 193353-34-3 > (1040) CBC02300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.3648 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 0.9333 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.2888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 2.1555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1041) 1041 > (1041) 2,6-Difluorophenylboronic acid > (1041) 162101-25-9 > (1041) CBC02400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5278 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -0.3043 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -0.3043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 0.9178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1042) 1042 > (1042) 3,4-Difluorophenylboronic acid > (1042) 168267-41-2 > (1042) CBC02500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7396 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -0.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -1.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 0.9721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1043) 1043 > (1043) 3,5-Difluorophenylboronic acid > (1043) 156545-07-2 > (1043) CBC02600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0128 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 0.2755 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 0.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -0.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -0.4301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1044) 1044 > (1044) 2-Fluoro-3-methoxyphenylboronic acid > (1044) 352303-67-4 > (1044) CBC02700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8943 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 0.3228 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 -0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 0.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 1.5449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1045) 1045 > (1045) 2-Fluoro-4-methoxyphenylboronic acid > (1045) 162101-31-7 > (1045) CBC02800 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1046) 1046 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1423 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -0.0543 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -0.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 0.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -0.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 1.1678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1047) 1047 > (1047) 3-Fluoro-4-methoxyphenylboronic acid > (1047) 149507-26-6 > (1047) CBC03000 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1750 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 1.1629 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 0.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 1.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -0.0592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 2 10 1 0 0 0 0 5 12 1 0 0 0 0 M END > (1048) 1048 > (1048) 5-Fluoro-2-methoxyphenylboronic acid > (1048) 179897-94-0 > (1048) CBC03100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5570 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -0.1727 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 -0.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 0.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -0.1727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 2 10 1 0 0 0 0 4 12 1 0 0 0 0 M END > (1049) 1049 > (1049) 4-Fluoro-2-methoxyphenylboronic acid > (1049) 179899-07-1 > (1049) CBC03200 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7153 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.0707 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 0.0707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.2928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 1.2928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1050) 1050 > (1050) 2,3,4-Trifluorophenylboronic acid > (1050) 226396-32-3 > (1050) CBC03300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7833 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 0.1896 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 1.4117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 0.1896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.0325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1051) 1051 > (1051) 2,4,6-Trifluorophenylboronic acid > (1051) 182482-25-3 > (1051) CBC03400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0021 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 1.0313 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 1.0313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 -0.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1052) 1052 > (1052) 3,4,5-Trifluorophenylboronic acid > (1052) 143418-49-9 > (1052) CBC03500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6875 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 0.5292 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -0.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 1.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.7513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 0.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.6930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1053) 1053 > (1053) 2,4,5-Trifluorophenylboronic acid > (1053) 247564-72-3 > (1053) CBC03600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3917 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 0.5646 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 1.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.6575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 1.7867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 1.7867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1054) 1054 > (1054) 2,3,5-Trifluorophenylboronic acid > (1054) 247564-71-2 > (1054) CBC03700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0500 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 0.5292 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -0.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.6930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 1.7513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 1.7513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1055) 1055 > (1055) 2,3,6-Trifluorophenylboronic acid > (1055) 247564-73-4 > (1055) CBC03800 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5278 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 0.2792 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -0.9430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 1.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1056) 1056 > (1056) 2,3,4,5-Tetrafluorophenylboronic acid > (1056) 179923-32-1 > (1056) CBC03900 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9945 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 0.5938 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.6284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 0.5938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.8159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 1.8159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1057) 1057 > (1057) 2,3,4,6-Tetrafluorophenylboronic acid > (1057) 511295-00-4 > (1057) CBC04000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2958 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -0.1875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -0.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 0.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -1.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -1.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 1.0346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.0346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1058) 1058 > (1058) 2,3,5,6-Tetrafluorophenylboronic acid > (1058) 511295-01-5 > (1058) CBC04100 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.1597 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -0.5958 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 0.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -1.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 0.6263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 0.6263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -0.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -1.8180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -1.8180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > (1059) 1059 > (1059) Pentafluorophenylboronic acid > (1059) 1582-24-7 > (1059) CBC04200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0644 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -1.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -1.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1060) 1060 > (1060) 4-fluorobenzenethiol > (1060) 371-42-6 > (1060) CHB78200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.5733 -2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -2.0231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -0.8010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1061) 1061 > (1061) 2-Chlorobenzenethiol > (1061) 6320-3-2 > (1061) CHB78300 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.8860 -1.3919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (1062) 1062 > (1062) 3-Thiocresol > (1062) 108-40-7 > (1062) CHB78400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7334 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -0.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7362 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1063) 1063 > (1063) 4-Isopropyl thiophenol > (1063) 4946-14-9 > (1063) CHB78500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6584 -1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -1.7398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1064) 1064 > (1064) 2,5-Dimethyl thiophenol > (1064) 4001-61-0 > (1064) CHB78600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7763 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 0.1998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 0.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1065) 1065 > (1065) 3-Methoxybenzenethiol > (1065) 15570-12-4 > (1065) CHB78700 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.8357 -0.3689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.8532 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (1066) 1066 > (1066) 2-Iodoaniline > (1066) 615-43-0 > (1066) CHB79000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3808 -0.2496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -2.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -1.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1067) 1067 > (1067) 3,5-Dimethoxy aniline > (1067) 10272-07-8 > (1067) CHB79011 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9180 -1.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -2.8919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -2.8919 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1068) 1068 > (1068) 2-Iodo-4-chloroaniline > (1068) 63069-48-7 > (1068) CHB79021 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8546 -3.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -3.2195 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (1069) 1069 > (1069) 3-Bromoaniline > (1069) 591-19-5 > (1069) CHB79031 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 4.2800 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 3 18 1 0 0 0 0 M END > (1070) 1070 > (1070) 3,3',5,5'-Tetramethyl benzidine > (1070) 54827-17-7 > (1070) CHB79041 $$$$ -ISIS- 01071015322D 24 21 0 0 0 0 0 0 0 0999 V2000 -1.3956 -2.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 -2.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -1.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -3.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -3.4105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -3.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -3.4105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -0.9662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -0.9662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 1 2 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 23 24 1 0 0 0 0 M END > (1071) 1071 > (1071) 3,3'-Diaminobenzidine tetrahydrochloride > (1071) 7411-49-6 > (1071) CHB79051 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1682 -3.4585 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8738 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -2.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -2.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -4.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -4.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -3.4585 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3434 -4.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -2.8474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1846 -2.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 -4.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -2.2364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1072) 1072 > (1072) 3-amino N,N-dimethyl 4-nitro aniline > (1072) 20691-71-8 > (1072) CHB79061 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1281 -2.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -2.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 -1.5562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1073) 1073 > (1073) 2,4-Dichloro-5-methoxyaniline > (1073) 98446-49-2 > (1073) CHB79071 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 3.0115 -1.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -1.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -1.7751 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1636 -2.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -1.1641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0699 -1.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 -0.5530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 1 3 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1074) 1074 > (1074) 4-Nitrophenylhydrazine hydrochloride > (1074) 636-99-7 > (1074) CHB79081 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 1.7718 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -1.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -2.3354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -3.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -2.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -2.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -3.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 M END > (1075) 1075 > (1075) 3-Aminophthalhydrazide > (1075) 521-31-3 > (1075) CHB79091 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.9669 -1.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -1.9674 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (1076) 1076 > (1076) 3-Iodoaniline > (1076) 626-01-7 > (1076) CHB79100 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1290 -2.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -2.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -2.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -2.1423 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9878 -2.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -2.7533 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8345 -0.9202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 9 14 1 0 0 0 0 3 17 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (1077) 1077 > (1077) 2-Fluoro-2'-nitrodiphenylamine > (1077) 28898-02-4 > (1077) CHB79111 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6591 -2.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -1.3243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4576 -2.0299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -0.6187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -1.3243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -0.1022 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 M END > (1078) 1078 > (1078) 3-Bromo-5-trifluoromethylaniline > (1078) 54962-75-3 > (1078) CHB79121 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2789 0.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 1.6345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 0.4123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 1.6345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1079) 1079 > (1079) 3,4-Dichloro-2-fluoroaniline > (1079) 886762-39-6 > (1079) CHB79131 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0935 0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -1.1431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1080) 1080 > (1080) 2-Fluoro-4-methylaniline > (1080) 452-80-2 > (1080) CHB79141 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3304 1.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -0.8319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4336 -0.8319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -1.4430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1081) 1081 > (1081) 2-Difluoromethoxyaniline > (1081) 22236-04-0 > (1081) CHB79151 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7429 -1.0119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 0.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 0.0465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6652 0.6576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.3063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 -0.5645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 0.3993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7429 1.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.0465 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (1082) 1082 > (1082) 2-Nitro-4-trifluoromethoxyaniline > (1082) 2267-23-4 > (1082) CHB79161 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1746 0.5514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -0.5070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1384 -1.1181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 0.1041 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -0.8598 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 8 1 0 0 0 0 5 13 1 0 0 0 0 M END > (1083) 1083 > (1083) 4-Iodo-2-trifluoromethoxyaniline > (1083) 874814-75-2 > (1083) CHB79171 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3121 -2.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -0.9222 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2537 -0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -1.5333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7233 0.2999 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1084) 1084 > (1084) 4-Bromo-2-nitroaniline > (1084) 875-51-4 > (1084) CHB79181 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.1551 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 -1.4375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (1086) 1086 > (1086) 4-Iodoaniline > (1086) 540-37-4 > (1086) CHB79200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1420 -2.6278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -2.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -2.6278 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -1.2166 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1087) 1087 > (1087) 2-Chloro-5-bromoaniline > (1087) 60811-17-8 > (1087) CHB79211 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 3.3940 -0.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 -2.1328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5969 -1.5218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -2.7439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -2.4856 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -2.1328 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3940 -2.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -1.7800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (1088) 1088 > (1088) 2-Nitro-4-trifluoromethylaniline > (1088) 400-98-6 > (1088) CHB79221 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.4746 1.6049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -0.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 0.1937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8274 0.8047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -0.1591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -0.4174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 5 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1089) 1089 > (1089) 2-Trifluoromethyl-4-cyanoaniline > (1089) 327-74-2 > (1089) CHB79231 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.5421 0.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -0.9544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -0.9544 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1090) 1090 > (1090) 4-Bromo-2-chloroaniline > (1090) 38762-41-3 > (1090) CHB79241 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.1742 -0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -1.0966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4717 -0.4855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -1.7076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -0.7438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 -1.4494 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 3 13 1 0 0 0 0 M END > (1091) 1091 > (1091) 2-Bromo-4-trifluoromethoxyaniline > (1091) 175278-17-8 > (1091) CHB79251 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 4.1839 -1.6570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -1.6570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1092) 1092 > (1092) 3-Fluoro-4-methylaniline > (1092) 452-77-7 > (1092) CHB79261 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4987 -1.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -0.2972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6181 -1.0028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 0.4084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -0.2972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 0.9249 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 M END > (1093) 1093 > (1093) 3-Fluoro-5-trifluoromethylaniline > (1093) 454-67-1 > (1093) CHB79271 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5775 -0.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.3569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -1.7681 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1094) 1094 > (1094) 4-Bromo-5-chloro-2-methylaniline > (1094) 30273-47-3 > (1094) CHB79281 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7666 0.2813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.2813 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1095) 1095 > (1095) 4-Bromo-2,6-dimethylaniline > (1095) 24596-19-8 > (1095) CHB79291 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6898 0.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 -0.7368 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.7368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1096) 1096 > (1096) 2-Fluoro-4-iodoaniline > (1096) 29632-74-4 > (1096) CHB79300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8534 -0.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 1.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -0.3445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1097) 1097 > (1097) 3-Chloro-4-fluoroaniline > (1097) 367-21-5 > (1097) CHB79311 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0727 0.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -0.9001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0143 -0.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.5112 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4839 0.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1098) 1098 > (1098) 2-Methyl-6-nitroaniline > (1098) 570-24-1 > (1098) CHB79321 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8703 -0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -0.3056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3049 -0.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 0.3055 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1099) 1099 > (1099) 4-Nitroaniline > (1099) 100-01-6 > (1099) CHB79331 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0597 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 0.4153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -0.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -0.9959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0235 -0.3848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -1.3487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.6070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1100) 1100 > (1100) 2-(Trifluoromethyl)benzene-1,4-diamine > (1100) 364-13-6 > (1100) CHB79341 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.1494 -1.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 1.2707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 0.0486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 1.2707 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -1.1735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1101) 1101 > (1101) 2,4-Dibromo-3,5-difluoroaniline > (1101) 883549-00-6 > (1101) CHB79351 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3487 0.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.3224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7568 -0.9335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 0.2886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 0.0304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -0.6752 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3487 -1.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -0.3224 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5709 1.4416 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 7 13 1 0 0 0 0 3 16 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (1102) 1102 > (1102) 2-Bromo-6-nitro-4-trifluoromethoxyaniline > (1102) 886499-21-4 > (1102) CHB79361 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3144 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -1.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 0.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1103) 1103 > (1103) 3-Methylbenzene-1,2-diamine > (1103) 2687-25-4 > (1103) CHB79371 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8277 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 0.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -1.1502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1104) 1104 > (1104) 4-Fluoro-3-methylbenzene-1,2-diamine > (1104) 485832-95-9 > (1104) CHB79381 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0489 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 1.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 0.4549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8129 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1105) 1105 > (1105) 5-Tert-butylbenzene-1,2,3-triamine > (1105) 1020718-26-6 > (1105) CHB79391 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.9171 0.6118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -0.7993 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1106) 1106 > (1106) 4-Bromo-2-methylaniline > (1106) 583-75-5 > (1106) CHB79400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.8249 -0.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 1.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -1.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1107) 1107 > (1107) 4-Bromo-3,5-difluoroaniline > (1107) 203302-95-8 > (1107) CHB79411 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3572 -0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 -0.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 0.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 0.4254 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1108) 1108 > (1108) 5-Bromo-3-methylbenzene-1,2-diamine > (1108) 76153-06-5 > (1108) CHB79421 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8478 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -0.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 1.1826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9646 0.6661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 -0.0395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.7451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1109) 1109 > (1109) 4-(Trifluoromethyl)benzene-1,2-diamine > (1109) 368-71-8 > (1109) CHB79431 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.5781 0.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -1.1666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4613 -0.4610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -1.8722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -1.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -1.1666 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1110) 1110 > (1110) 2-Bromo-5-trifluoromethylaniline > (1110) 454-79-5 > (1110) CHB79441 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7111 -1.4005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -1.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1111) 1111 > (1111) 3-Methyl-4-methoxyaniline > (1111) 136-90-3 > (1111) CHB79451 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.1346 0.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -1.2065 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.2065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1112) 1112 > (1112) 4-Chloro-2-iodoaniline > (1112) 63069-48-7 > (1112) CHB79461 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.4069 0.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -1.2993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -1.2993 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1113) 1113 > (1113) 2-Iodo-4-fluoroaniline > (1113) 61272-76-2 > (1113) CHB79471 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.7456 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -2.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -2.5653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -2.5653 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1114) 1114 > (1114) 4-Bromobenzene-1,2-diamine > (1114) 1575-37-7 > (1114) CHB79481 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.6402 -1.7106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -1.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -0.4884 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -2.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -2.3216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1115) 1115 > (1115) 3-Iodo-4-methoxyaniline HCl > (1115) 261173-06-2 > (1115) CHB79491 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0455 -2.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -2.0924 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (1116) 1116 > (1116) 5-Bromo-2-methylaniline > (1116) 39478-78-9 > (1116) CHB79500 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.8726 -0.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -1.8043 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4030 -1.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.4154 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5782 -1.8043 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1117) 1117 > (1117) 2-Bromo-5-nitroaniline > (1117) 10403-47-1 > (1117) CHB79511 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9508 -0.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -0.1562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1118) 1118 > (1118) 4-Chloro-2,6-dimethylaniline > (1118) 24596-18-7 > (1118) CHB79521 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.7921 0.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -0.8639 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1119) 1119 > (1119) 4-Bromo-2-methylaniline > (1119) 583-75-5 > (1119) CHB79531 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2196 -1.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -0.5139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8972 -1.2195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 0.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -0.5139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 0.7082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 M END > (1120) 1120 > (1120) 3-Chloro-5-trifluoromethylaniline > (1120) 69411-05-8 > (1120) CHB79541 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1574 -0.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 0.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 1.7395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.7048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1121) 1121 > (1121) 2,4-Difluoro-3-cyanoaniline > (1121) 143879-78-1 > (1121) CHB79551 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6379 0.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -1.0806 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.0806 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1122) 1122 > (1122) 2,4-Dibromoaniline > (1122) 615-57-6 > (1122) CHB79600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1059 -1.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -1.4403 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -0.0291 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1123) 1123 > (1123) 2,5-Dibromoaniline > (1123) 3638-73-1 > (1123) CHB79700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4122 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -2.0346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 0.4096 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1124) 1124 > (1124) 2,6-Dibromoaniline > (1124) 608-30-0 > (1124) CHB79800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.8110 -0.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -1.5514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.5514 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1125) 1125 > (1125) 2-Bromo-4-fluoroaniline > (1125) 1003-98-1 > (1125) CHB79900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6622 -0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -2.1930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 0.2513 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1126) 1126 > (1126) 2-Bromo-6-fluoroaniline > (1126) 65896-11-9 > (1126) CHB80000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2174 -1.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -1.2820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 0.1292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1127) 1127 > (1127) 2-Bromo-5-fluoroaniline > (1127) 1003-99-2 > (1127) CHB80100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4879 -1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -0.3708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -1.7820 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (1128) 1128 > (1128) 5-Bromo-2-fluoroaniline > (1128) 2924-9-6 > (1128) CHB80200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.6067 0.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -1.2368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -1.2368 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1129) 1129 > (1129) 4-Bromo-2-fluoroaniline > (1129) 367-24-8 > (1129) CHB80300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.5150 1.3118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 2.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 2.7230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 1.3118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1130) 1130 > (1130) 3-Bromo-4-fluoroaniline > (1130) 656-64-4 > (1130) CHB80400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.4484 0.0326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 0.0326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 1.4438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1131) 1131 > (1131) 4-Bromo-3-fluoroaniline > (1131) 656-65-5 > (1131) CHB80500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4784 0.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -1.2377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -1.2377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1132) 1132 > (1132) 4-Chloro-2-fluoroaniline > (1132) 57946-56-2 > (1132) CHB80600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2527 1.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 -0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 -0.3648 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -0.3648 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1133) 1133 > (1133) 2-Chloro-4-fluoroaniline > (1133) 2106-02-7 > (1133) CHB80700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4919 1.2813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 0.0591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 2.5034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1134) 1134 > (1134) 2-Chloro-6-fluoroaniline > (1134) 363-51-9 > (1134) CHB80800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3377 0.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 2.1605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 0.7493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (1135) 1135 > (1135) 5-Chloro-2-fluoroaniline > (1135) 2106-05-0 > (1135) CHB80900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6576 -0.5653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -0.5653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 0.8459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1136) 1136 > (1136) 2-Chloro-5-fluoroaniline > (1136) 452-83-5 > (1136) CHB81000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0370 -1.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 0.0486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 1.2707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1137) 1137 > (1137) 3-Chloro-2-fluoroaniline > (1137) 2106-4-9 > (1137) CHB81100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4492 -1.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -1.3132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.0980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1138) 1138 > (1138) 4-Chloro-3-fluoroaniline > (1138) 367-22-6 > (1138) CHB81200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0114 -2.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -3.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -0.8737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1139) 1139 > (1139) 3-Chloro-5-fluoroaniline > (1139) 4863-91-6 > (1139) CHB81300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1813 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -3.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -0.7758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1140) 1140 > (1140) 3,5-Difluoroaniline > (1140) 372-39-4 > (1140) CHB81400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0857 -1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -2.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -2.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -3.0034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -0.5591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1141) 1141 > (1141) 2,6-Difluoroaniline > (1141) 5509-65-9 > (1141) CHB81500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1620 -1.8923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 0.5520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -0.6701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1142) 1142 > (1142) 2,3-Difluoroaniline > (1142) 4519-40-8 > (1142) CHB81600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4688 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 0.7242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -0.4979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 -1.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1143) 1143 > (1143) 3,4,5-Trifluoroaniline > (1143) 163733-96-8 > (1143) CHB81700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6256 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 0.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -1.2035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -1.2035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1144) 1144 > (1144) 2,4,5-Trifluoroaniline > (1144) 367-34-0 > (1144) CHB81800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0938 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 0.0971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -2.3471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1145) 1145 > (1145) 2,4,6-Trifluoroaniline > (1145) 363-81-5 > (1145) CHB81900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7355 -2.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.1368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.0853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -1.1368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1146) 1146 > (1146) 2,3,5-Trifluoroaniline > (1146) 363-80-4 > (1146) CHB82000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6730 0.5095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -0.7127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.7127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.5095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1147) 1147 > (1147) 2,3,6-Trifluoroaniline > (1147) 67815-56-9 > (1147) CHB82100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4319 -1.8589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -1.8589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 0.5853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 0.5853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -0.6368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1148) 1148 > (1148) 2,3,4,6-Tetrafluoroaniline > (1148) 363-73-5 > (1148) CHB82200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3702 -2.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 0.2103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.2103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.0118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -2.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1149) 1149 > (1149) 2,3,4,5-Tetrafluoroaniline > (1149) 5580-80-3 > (1149) CHB82300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0543 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -2.2221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -2.2221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.2221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 0.2221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1150) 1150 > (1150) 2,3,5,6-Tetrafluoroaniline > (1150) 700-17-4 > (1150) CHB82400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0966 -0.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -1.3159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -1.3159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -0.0938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 1.1284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.1284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1151) 1151 > (1151) 2,3,4,5,6-Pentafluoroaniline > (1151) 771-60-8 > (1151) CHB82500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4615 0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1152) 1152 > (1152) 4-Methoxy-2-methylaniline > (1152) 102-50-1 > (1152) CHB82600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4347 -1.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -1.6549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (1153) 1153 > (1153) 5-Fluoro-2-methylaniline > (1153) 367-29-3 > (1153) CHB82700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4980 -1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -1.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -2.5346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -0.0904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1154) 1154 > (1154) 6-Chloro-2,4-difluoroaniline > (1154) 36556-56-6 > (1154) CHB82800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8459 -0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 0.5346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -0.6875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -1.9096 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1155) 1155 > (1155) 2-Bromo-4,6-difluoroaniline > (1155) 444-14-4 > (1155) CHB82900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.0025 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -1.8192 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1156) 1156 > (1156) 2-Chloro-4,6-dimethylaniline > (1156) 63133-82-4 > (1156) CHB83000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8923 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -1.4868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.4868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1157) 1157 > (1157) 2,4-Difluorophenol > (1157) 367-27-1 > (1157) CHB83100 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1158) 1158 > (1158) CHB83111 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0770 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1159) 1159 > (1159) 3-Hydroxybenzyl alcohol > (1159) 620-24-6 > (1159) CHB83121 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6640 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -0.8022 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4527 -1.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -0.1912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7224 -0.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 10 11 1 0 0 0 0 2 10 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1160) 1160 > (1160) 2-Methoxy-5-nitrophenol > (1160) 636-93-1 > (1160) CHB83131 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7212 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 0.3589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -1.0523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -1.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1161) 1161 > (1161) 5-Bromo-2-chlorophenol > (1161) 183802-98-4 > (1161) CHB83141 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3024 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 -2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -1.7439 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4191 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -0.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 12 1 0 0 0 0 3 7 1 0 0 0 0 1 16 1 0 0 0 0 M END > (1162) 1162 > (1162) 3-(Dibutylamino)phenol > (1162) 43141-69-1 > (1162) CHB83151 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0584 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -2.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -0.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -1.0613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1137 -1.4141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -1.6723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -0.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -0.0029 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -2.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (1163) 1163 > (1163) 3-Bromo-4-trifluoromethoxyphenol > (1163) 886496-88-4 > (1163) CHB83161 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.3299 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -1.6645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1397 -1.6645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.9589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -2.3701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -1.6645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1164) 1164 > (1164) 2-Fluoro-5-trifluoromethylphenol > (1164) 141483-15-0 > (1164) CHB83171 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8923 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -1.2368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1165) 1165 > (1165) 2-Methyl-4-fluorophenol > (1165) 452-72-2 > (1165) CHB83181 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4169 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 0.2964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -1.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1166) 1166 > (1166) 2-Fluoro-5-methylphenol > (1166) 63762-79-8 > (1166) CHB83191 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5445 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -0.3940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 1.0172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -0.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1167) 1167 > (1167) 2,5-Difluorophenol > (1167) 2713-31-7 > (1167) CHB83200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3059 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 1.9400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1168) 1168 > (1168) 3,5-Dichlorophenol > (1168) 591-35-5 > (1168) CHB83211 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5589 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 2.0983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1169) 1169 > (1169) 2-Methyl-3-fluorophenol > (1169) 443-87-8 > (1169) CHB83221 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7372 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 0.1624 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7324 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.4487 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6740 1.3845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1170) 1170 > (1170) 3-Fluoro-4-nitrophenol > (1170) 394-41-2 > (1170) CHB83231 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3289 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3022 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1407 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -0.9133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3289 0.9199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1171) 1171 > (1171) 2-Fluoro-4-nitrophenol > (1171) 403-19-0 > (1171) CHB83241 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1789 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.3647 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9379 0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -0.9758 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8795 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1172) 1172 > (1172) 2-Methyl-3-nitrophenol > (1172) 5460-31-1 > (1172) CHB83251 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0785 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1173) 1173 > (1173) 2,3-Dimethylbenzene-1,4-diol > (1173) 608-43-5 > (1173) CHB83261 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6411 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 0.1058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0284 -0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -1.1163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6995 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -2.3384 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 0.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 2 11 1 0 0 0 0 4 15 1 0 0 0 0 1 16 1 0 0 0 0 M END > (1174) 1174 > (1174) 4-Bromo-2,6-di-tert-butylphenol > (1174) 1139-52-2 > (1174) CHB83271 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6287 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 1.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1175) 1175 > (1175) 3,5-Dimethylphenol > (1175) 108-68-9 > (1175) CHB83281 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0862 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -0.8520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7362 -0.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -1.5576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -0.1464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 0.3701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1176) 1176 > (1176) 2-Chloro-4-trifluoromethylphenol > (1176) 35852-58-5 > (1176) CHB83291 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1307 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -1.8805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.5638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1177) 1177 > (1177) 2,6-Difluorophenol > (1177) 28177-48-2 > (1177) CHB83300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0814 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -0.4627 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1178) 1178 > (1178) 5-Fluoro-2-methoxyphenol > (1178) 72955-97-6 > (1178) CHB83311 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9187 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -0.8064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 0.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1179) 1179 > (1179) 2,3,4-Trifluorophenol > (1179) 2822-41-5 > (1179) CHB83321 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5133 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.1706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 1.5818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1180) 1180 > (1180) 2-Chloro-5-fluorophenol > (1180) 3827-49-4 > (1180) CHB83331 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.9034 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 1.4214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 0.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1181) 1181 > (1181) 3,4-Dichlorophenol > (1181) 95-77-2 > (1181) CHB83341 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5749 -0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6111 0.1485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -1.0736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -0.8154 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1182) 1182 > (1182) m-Trifluoromethylphenol > (1182) 98-17-9 > (1182) CHB83351 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5982 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 0.7334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8713 0.7334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 1.4390 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 0.0278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.7334 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1183) 1183 > (1183) 2-Bromo-5-trifluoromethylphenol > (1183) 402-05-1 > (1183) CHB83361 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5226 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.1657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 4 7 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1184) 1184 > (1184) 3-Fluoro-4-cyanophenol > (1184) 82380-18-5 > (1184) CHB83371 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0659 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 0.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1827 -0.3931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 1.0181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1185) 1185 > (1185) 4-Trifluoromethylphenol > (1185) 402-45-9 > (1185) CHB83381 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2793 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -0.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -0.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3707 -1.0737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 0.1484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -0.8154 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1186) 1186 > (1186) 4-Trifluoromethoxyphenol > (1186) 828-27-3 > (1186) CHB83391 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3762 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 1.0338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -0.1884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1187) 1187 > (1187) 2,3-Difluorophenol > (1187) 6418-38-8 > (1187) CHB83400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3140 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -1.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1188) 1188 > (1188) 2,3-Dimethylphenol > (1188) 526-75-0 > (1188) CHB83411 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0549 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -1.4075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 1.0367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1189) 1189 > (1189) 3,5-Difluorophenol > (1189) 2713-34-0 > (1189) CHB83500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8298 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 0.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -1.3023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -1.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1190) 1190 > (1190) 3,4-Difluorophenol > (1190) 2713-33-9 > (1190) CHB83600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6838 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -2.3618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -2.3618 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1191) 1191 > (1191) 4-Bromo-2-fluorophenol > (1191) 2105-94-4 > (1191) CHB83700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5424 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -1.3940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 0.0172 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -1.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1192) 1192 > (1192) 2-Bromo-5-fluorophenol > (1192) 147460-41-1 > (1192) CHB83800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7015 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -0.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -0.0160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1193) 1193 > (1193) 2-Bromo-4-fluorophenol > (1193) 496-69-5 > (1193) CHB83900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3713 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -1.5034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.9409 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1194) 1194 > (1194) 2-Bromo-6-fluorophenol > (1194) 2040-89-3 > (1194) CHB84000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4963 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -1.3002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 0.1110 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 -1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1195) 1195 > (1195) 4-Bromo-3-fluorophenol > (1195) 121219-03-2 > (1195) CHB84100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1546 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 0.6714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.7398 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -0.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1196) 1196 > (1196) 3-Bromo-4-fluorophenol > (1196) 27407-11-0 > (1196) CHB84200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4806 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 1.1644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 1.1644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 2.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1197) 1197 > (1197) 2-Chloro-4-fluorophenol > (1197) 1996-41-4 > (1197) CHB84300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2529 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 1.1714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -0.2398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1198) 1198 > (1198) 3-Chloro-4-fluorophenol > (1198) 2613-23-2 > (1198) CHB84400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4441 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -1.2825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 1.1617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -0.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1199) 1199 > (1199) 3-Chloro-5-fluorophenol > (1199) 202982-70-5 > (1199) CHB84500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8182 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -1.0680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 1.3763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1200) 1200 > (1200) 2-Chloro-6-fluorophenol > (1200) 2040-90-6 > (1200) CHB84600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1570 0.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -0.1752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -0.1752 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 1.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1201) 1201 > (1201) 4-Chloro-2-fluorophenol > (1201) 348-62-9 > (1201) CHB84700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5930 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -0.4273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 0.9839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1202) 1202 > (1202) 4-Chloro-3-fluorophenol > (1202) 348-60-7 > (1202) CHB84800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2997 -0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 -0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.3129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 0.0908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 0.0908 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1203) 1203 > (1203) 5-Bromo-2,3-difluorophenol > (1203) 186590-26-1 > (1203) CHB84900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9679 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 0.5992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -1.8450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -0.6229 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 -0.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1204) 1204 > (1204) 4-Bromo-2,6-difluorophenol > (1204) 104197-13-9 > (1204) CHB85000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4881 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.0132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -1.4243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -1.4243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1205) 1205 > (1205) 2-Bromo-4,5-difluorophenol > (1205) 166281-37-4 > (1205) CHB85100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 4.4850 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -1.7551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -1.7551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6018 -2.9773 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -2.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1206) 1206 > (1206) 4-Bromo-2,3-difluorophenol > (1206) 144292-32-0 > (1206) CHB85200 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3738 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 0.4063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 0.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1207) 1207 > (1207) 4-Bromo-3,5-dimethylphenol > (1207) 7463-51-6 > (1207) CHB85300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3309 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 0.7858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -1.6584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1208) 1208 > (1208) 2,6-Dichloro-p-cresol > (1208) 2432-12-4 > (1208) CHB85400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1422 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -1.2174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1209) 1209 > (1209) 3-Aminobenzyl alcohol > (1209) 1877-77-6 > (1209) CHBW83100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0082 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 0.4066 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1086 1.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -0.2045 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0502 1.6287 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1210) 1210 > (1210) 4-Fluoro-3-nitrotoluene > (1210) 446-11-7 > (1210) CHB85500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4346 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 0.2602 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 3 5 1 0 0 0 0 M END > (1211) 1211 > (1211) Phenyl chloroformate > (1211) 1885-14-9 > (1211) CHB85511 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.1826 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 1.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 0.7479 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0395 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 10 13 1 0 0 0 0 M END > (1212) 1212 > (1212) N,N-diethyl-m-toluamide > (1212) 134-62-3 > (1212) CHB85521 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.6332 0.2430 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.5749 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -0.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 0.2430 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (1213) 1213 > (1213) Sodium benzoate > (1213) 532-32-1 > (1213) CHB85531 $$$$ -ISIS- 01071015322D 19 20 0 0 0 0 0 0 0 0999 V2000 0.5379 -1.0620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1851 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -2.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -0.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 M END > (1214) 1214 > (1214) BDK (Benzildimethylketal) > (1214) 24650-42-8 > (1214) CHB85541 $$$$ -ISIS- 01071015322D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0052 -2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.9529 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5352 -1.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -1.9846 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5898 -0.9921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.9846 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2088 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 -1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 12 19 2 0 0 0 0 12 20 2 0 0 0 0 M END > (1215) 1215 > (1215) N-fluorobenzenesulfonimide > (1215) 133745-75-2 > (1215) CHB85551 $$$$ -ISIS- 01071015322D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.4071 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.3516 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0860 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -2.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.5550 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7809 -2.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -3.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -2.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 2 18 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 12 22 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 G 18 2 SO3H G 22 12 SO3H M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 18 19 20 21 M SBL 1 1 3 M SMT 1 SO3H M SBV 1 3 -0.3000 0.5100 M SAL 2 4 22 23 24 25 M SBL 2 1 13 M SMT 2 SO3H M SBV 2 13 0.3600 0.6100 M END > (1216) 1216 > (1216) 4,4-Diamino stiben-2,2-disulfonic acid > (1216) 93981-21-2 > (1216) CHB85561 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0424 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 1.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1217) 1217 > (1217) 2-Aminobiphenyl > (1217) 90-41-5 > (1217) CHB85571 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 1.1250 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -2.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -2.1459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 0.6765 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -2.1459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 6 17 1 0 0 0 0 3 18 1 0 0 0 0 M END > (1218) 1218 > (1218) 2-Amino-5-bromo-2',6'-difluoro benzophenone > (1218) 660450-79-3 > (1218) CHB85581 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1896 -1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -2.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -0.2166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 0.4890 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 3 17 1 0 0 0 0 M END > (1219) 1219 > (1219) 2-Amino-5-bromo-2'-fluoro benzophenone > (1219) 1479-58-9 > (1219) CHB85591 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5952 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -0.9630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5216 -0.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -1.5740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6536 -0.9630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 2 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1220) 1220 > (1220) 2-Fluoro-5-nitrotoluene > (1220) 455-88-9 > (1220) CHB85600 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0435 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -0.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 4 13 1 0 0 0 0 M END > (1221) 1221 > (1221) 4-Chlorobiphenyl > (1221) 2051-62-9 > (1221) CHB85611 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 0.5937 1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 1 13 1 0 0 0 0 M END > (1222) 1222 > (1222) 4,4-Methylenedianiline > (1222) 101-77-9 > (1222) CHB85621 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0061 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 0.4063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.4063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > (1223) 1223 > (1223) 4,4'-Dibromobiphenyl > (1223) 92-86-4 > (1223) CHB85631 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0370 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -0.4897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0370 -1.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 0.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 0.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 M END > (1224) 1224 > (1224) R-(-) Mandelic acid > (1224) 611-71-2 > (1224) CHB85641 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 2.3335 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -0.5143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 0.1913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1114 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 0.1913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5003 -0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -0.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 0.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 5 11 1 0 0 0 0 M END > (1225) 1225 > (1225) H-Glu(OBzl)-OH > (1225) 1676-73-9 > (1225) CHB85651 $$$$ -ISIS- 01071015322D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9688 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9104 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 0.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 9 14 1 0 0 0 0 M END > (1226) 1226 > (1226) H-Tyr(Bzl)-OH > (1226) 16652-64-5 > (1226) CHB85661 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3132 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > (1227) 1227 > (1227) 4,4'-Difluorobenzophenone > (1227) 345-92-6 > (1227) CHB85671 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.7843 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 1.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 4 5 1 0 0 0 0 M END > (1228) 1228 > (1228) Benzyl acetate > (1228) 140-11-4 > (1228) CHB85681 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.6532 0.5520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5306 -0.1429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3587 0.5520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6942 1.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 0.6339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 0.0198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -0.8189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.3842 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -0.0591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 1.1914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1229) 1229 > (1229) Hexafluoro isopropanol > (1229) 920-66-1 > (1229) CHB85691 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1496 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 1.0116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -0.2106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -0.2106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2080 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 0.4005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1230) 1230 > (1230) 4-chloro-2-fluoronitrobenzene > (1230) 700-37-8 > (1230) CHB85700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.0020 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 0.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 0.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 7 12 1 0 0 0 0 M END > (1231) 1231 > (1231) 4-Methoxycinnamic acid > (1231) 830-09-1 > (1231) CHB85711 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.0413 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 2.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 4 11 2 0 0 0 0 12 13 1 0 0 0 0 8 12 1 0 0 0 0 2 4 1 0 0 0 0 M END > (1232) 1232 > (1232) 4-Methoxybenzoyl acetonitrile > (1232) 3672-47-7 > (1232) CHB85721 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1484 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 1.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1233) 1233 > (1233) 2-Acetylnaphthalene > (1233) 93-08-3 > (1233) CHB85731 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2840 1.0283 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.2840 0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 1.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 M END > (1234) 1234 > (1234) Sulfanilic acid > (1234) 121-57-3 > (1234) CHB85741 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4188 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 1.2242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 0.0021 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6396 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 0.6131 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1235) 1235 > (1235) 3,5-Difluoronitrobenzene > (1235) 2265-94-3 > (1235) CHB85751 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3889 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -0.9313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4082 -0.3203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -1.2841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -1.5424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 5 14 1 0 0 0 0 M END > (1236) 1236 > (1236) 4-(Trifluoromethyl)diphenyl ether > (1236) 2367-02-4 > (1236) CHB85761 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1237) 1237 > (1237) N-benzylnortropinone > (1237) 28957-72-4 > (1237) CHB85771 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8973 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -1.8697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6390 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -2.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 2 6 1 0 0 0 0 M END > (1238) 1238 > (1238) 2-Phenyl-3-butyn-2-ol > (1238) 127-66-2 > (1238) CHB85781 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8188 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 0.5877 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8772 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -0.0234 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (1239) 1239 > (1239) 4-Iodo-N,N-dimethylbenzamide > (1239) 24167-53-1 > (1239) CHB85791 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8907 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 0.8150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -1.6292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -0.4071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1677 -1.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.2039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1240) 1240 > (1240) 5-Chloro-2-fluoronitrobenzene > (1240) 345-18-6 > (1240) CHB85800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1201 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -2.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -1.8849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3241 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 -2.2377 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1241) 1241 > (1241) 1-Bromo-3-isopropoxybenzene > (1241) 131738-73-3 > (1241) CHB85811 $$$$ -ISIS- 01071015322D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7513 0.4063 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 0.7513 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 2.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.0927 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 1 14 1 0 0 0 0 20 21 1 0 0 0 0 1 20 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (1242) 1242 > (1242) (Chloromethyl)triphenylphosphonium chloride > (1242) 5293-84-5 > (1242) CHB85821 $$$$ -ISIS- 01071015322D 19 21 0 0 0 0 0 0 0 0999 V2000 0.6611 -1.0646 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.0139 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 1 14 1 0 0 0 0 M END > (1243) 1243 > (1243) Triphenyl phosphine > (1243) 603-35-0 > (1243) CHB85831 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6513 -0.6341 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1431 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -1.2452 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.3569 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -0.8924 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3930 -1.5980 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2623 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 1 8 1 0 0 0 0 12 13 1 0 0 0 0 1 12 1 0 0 0 0 14 15 1 0 0 0 0 1 14 1 0 0 0 0 M CHG 2 10 -1 11 -1 M END > (1244) 1244 > (1244) Diethyl-benzyl -phosphonate > (1244) 1080-32-6 > (1244) CHB85841 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2391 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -0.9627 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 0.2595 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1245) 1245 > (1245) 2-Bromo-4-fluoroanisole > (1245) 452-08-4 > (1245) CHB85851 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5695 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -0.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 -1.5034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1246) 1246 > (1246) Methyl 2-amino-5-fluorobenzoate > (1246) 319-24-4 > (1246) CHB85861 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9848 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 -0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (1247) 1247 > (1247) Methyl 4-hydroxybenzoate > (1247) 99-76-3 > (1247) CHB85871 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 1.2952 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -0.9794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3314 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -0.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -1.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -2.2016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (1248) 1248 > (1248) 2-Methyl-1-phenylpropan-2-amine hydrochloride > (1248) 1197-21-3 > (1248) CHB85881 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2424 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -2.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.6279 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -2.0391 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8129 -2.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -1.6863 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (1249) 1249 > (1249) 3-Nitro-4-iodoanisol > (1249) 58755-70-7 > (1249) CHB85891 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.4577 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -0.4337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1633 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 0.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 -1.0448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4921 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 2 4 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1250) 1250 > (1250) 1,3-Dibromo-2,2-dimethoxypropane > (1250) 22094-18-4 > (1250) CHB85900 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9625 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 -0.6666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6681 -0.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -0.6666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2126 -1.3722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -0.6666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 0.0390 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 9 12 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1251) 1251 > (1251) 2-(4-(Trifluoromethyl)phenyl)-2-hydroxyacetic acid > (1251) 395-35-7 > (1251) CHB85911 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1158 -1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1252) 1252 > (1252) 2,4-Dimethylanisol > (1252) 6738-23-4 > (1252) CHB85921 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.4764 0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 0.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 0.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 0.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.5548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1253) 1253 > (1253) 4-Aminobenzamidine HCl > (1253) 2498-50-2 > (1253) CHB85931 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3482 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.0280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 -0.4169 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1254) 1254 > (1254) 2-(4-Fluorophenyl)ethylbromide > (1254) 332-42-3 > (1254) CHB85941 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7793 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -1.1764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -1.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 2 3 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1255) 1255 > (1255) 2-(3-Fluorophenyl)ethylbromide > (1255) 25017-13-4 > (1255) CHB85951 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1929 -1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -1.6127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 2 4 1 0 0 0 0 M END > (1256) 1256 > (1256) 2-(3-Fluorophenyl)ethylalcohol > (1256) 52059-53-7 > (1256) CHB85961 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.1825 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -1.7751 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3454 -2.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -1.1641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1241 -0.5530 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1257) 1257 > (1257) 2-Iodo-4-nitroanisol > (1257) 5399-03-1 > (1257) CHB85971 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.6151 0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 2.4157 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 1.1936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1258) 1258 > (1258) 4-Chloro-2-iodoanisol > (1258) 52807-27-9 > (1258) CHB85981 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2657 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 0.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -0.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 1.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.2780 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.1663 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > (1259) 1259 > (1259) Methyl 3,5-dibromo-2-methoxybenzoate > (1259) 15790-59-7 > (1259) CHB85991 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.6024 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.6797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 1.9018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 11 12 2 0 0 0 0 10 11 2 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > (1260) 1260 > (1260) Methyl 4-Chloro-3-(vinylideneamino)benzoate > (1260) CHB86000 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0283 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 9 10 1 0 0 0 0 M END > (1261) 1261 > (1261) 4-Hydroxyphenyl benzoate > (1261) 2444-19-1 > (1261) CHB86011 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5614 0.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 -0.2208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.8318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.6124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.8318 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1262) 1262 > (1262) 1-(2,6-Dichlorophenyl)thiourea > (1262) 6590-91-6 > (1262) CHB86021 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0576 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -0.4141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 15 1 0 0 0 0 M END > (1263) 1263 > (1263) 3-Fluorobenzophenone > (1263) 345-69-7 > (1263) CHB86031 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8557 -0.3588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2084 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -0.9699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.3588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 1 4 1 0 0 0 0 M END > (1264) 1264 > (1264) 1-(4-Fluorophenyl)ethanamine > (1264) 403-40-7 > (1264) CHB86041 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2832 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -0.4314 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 0.7907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1265) 1265 > (1265) 2-Fluoro-4-bromoanisole > (1265) 452-09-5 > (1265) CHB86051 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0851 2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 1.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 0.6044 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3261 -0.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 1.2155 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8491 0.6044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1266) 1266 > (1266) 5-Fluoro-2-nitroanisole > (1266) 448-19-1 > (1266) CHB86061 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4980 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -0.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -0.8294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.5818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1267) 1267 > (1267) 2,5-Difluoroanisole > (1267) 75626-17-4 > (1267) CHB86071 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.2428 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 1.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 2.3454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 1.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 5 11 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1268) 1268 > (1268) Methyl 4-cyano-3-fluorobenzoate > (1268) 268734-34-5 > (1268) CHB86081 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.8998 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 1.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 0.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 2.1263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 0.9042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1269) 1269 > (1269) Methyl 4-bromo-2,6-difluorobenzoate > (1269) 773134-11-5 > (1269) CHB86091 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.4860 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.3215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4860 2.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 1.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.6159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 1.6743 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 M END > (1270) 1270 > (1270) Ethyl bromofluoroacetate > (1270) 401-55-8 > (1270) CHB86100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1627 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -0.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 3 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1271) 1271 > (1271) Methyl 3-cyanobenzoate > (1271) 13531-48-1 > (1271) CHB86111 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4568 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -1.6636 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1272) 1272 > (1272) Methyl 4-(bromomethyl)benzoate > (1272) 2417-72-3 > (1272) CHB86121 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3977 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 0.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -0.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1273) 1273 > (1273) Methyl 4-bromo-3-methylbenzoate > (1273) 148547-19-7 > (1273) CHB86131 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8019 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 1.2829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 0.0608 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1274) 1274 > (1274) Methyl 4-bromo-3-fluorobenzoate > (1274) 849758-12-9 > (1274) CHB86141 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4334 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -0.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -1.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -1.3344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3889 -2.0400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -0.6288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -1.3344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -0.1122 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3305 0.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -0.1122 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4334 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 4 14 1 0 0 0 0 9 17 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (1275) 1275 > (1275) Methyl 3-nitro-4-trifluoromethylbenzoate > (1275) 126541-81-9 > (1275) CHB86151 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5452 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -0.4684 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 0.7537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1276) 1276 > (1276) Methyl 3,4-difluorobenzoate > (1276) 369-25-5 > (1276) CHB86161 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5519 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -0.5243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1277) 1277 > (1277) Methyl 4-bromo-2-methoxybenzoate > (1277) 139102-34-4 > (1277) CHB86171 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3890 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 0.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -1.4430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -0.2208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 1.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1278) 1278 > (1278) Methyl 2-amino-4,5-difluorobenzoate > (1278) 207346-42-7 > (1278) CHB86181 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.0723 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -2.3014 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1279) 1279 > (1279) 2-Bromonaphthalene > (1279) 580-13-2 > (1279) CHB86191 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1140 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -0.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -0.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1280) 1280 > (1280) Methyl 3,4-diaminobenzoate > (1280) 36692-49-6 > (1280) CHB86200 $$$$ -ISIS- 01071015322D 77 84 0 0 0 0 0 0 0 0999 V2000 0.0676 -0.8241 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 0.7287 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.0436 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 1.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 1.0596 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.6799 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -0.9602 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8406 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -2.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -1.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 -1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 -0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -2.4286 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.3415 -2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -2.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -3.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -4.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -4.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 -1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28 33 2 0 0 0 0 21 28 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 21 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 3 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 41 46 2 0 0 0 0 40 41 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 47 52 2 0 0 0 0 40 47 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 53 58 2 0 0 0 0 40 53 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 2 9 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 60 65 2 0 0 0 0 59 60 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 66 71 2 0 0 0 0 59 66 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 72 77 2 0 0 0 0 59 72 1 0 0 0 0 M END > (1281) 1281 > (1281) Tetrakis(triphenylphosphine)palladium (0) > (1281) 14221-01-3 > (1281) CHB86211 $$$$ -ISIS- 01071015322D 18 20 0 0 0 0 0 0 0 0999 V2000 0.7221 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -2.7336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 0.7944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 6 15 1 0 0 0 0 17 18 1 0 0 0 0 13 17 1 0 0 0 0 M END > (1282) 1282 > (1282) 9,10-bis(Chloromethyl)anthracene > (1282) 10387-13-0 > (1282) CHB86221 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 1.1271 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -3.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -3.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -3.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -3.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -4.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -4.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > (1283) 1283 > (1283) 4,4'-Dihydroxybenzophenone > (1283) 611-99-4 > (1283) CHB86231 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3468 -4.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -4.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -4.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -2.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -2.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -4.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 4 5 1 0 0 0 0 M END > (1284) 1284 > (1284) Acetic acid phenethyl ester > (1284) 103-45-7 > (1284) CHB86241 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.5785 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -4.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -4.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -4.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 -4.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 -3.0665 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1285) 1285 > (1285) Methyl 4-chlorocarbonylbenzoate > (1285) 7377-26-6 > (1285) CHB86300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9950 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -3.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -2.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -2.8580 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -4.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1286) 1286 > (1286) Methyl 2-amino-4-bromobenzoate > (1286) 135484-83-2 > (1286) CHB86400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0744 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -3.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -3.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -2.9288 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4856 -3.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -2.3177 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9839 -4.1509 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 6 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1287) 1287 > (1287) 4-Bromo-2-nitroanisole > (1287) 33696-00-3 > (1287) CHB86500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3513 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -2.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -2.9273 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.5161 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1288) 1288 > (1288) 4-Bromo-3-chloroanisole > (1288) 50638-46-5 > (1288) CHB86600 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0376 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -2.3750 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -2.3750 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > (1289) 1289 > (1289) 4,4'-Diiodobiphenyl > (1289) 3001-15-8 > (1289) CHBW85500 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0724 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -1.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -1.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -1.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 M END > (1290) 1290 > (1290) 1-Hydroxy-2-naphthoic acid > (1290) 86-48-6 > (1290) CHBW85600 $$$$ -ISIS- 01071015322D 28 29 0 0 0 0 0 0 0 0999 V2000 1.2462 -4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -3.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -2.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -3.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2462 -3.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9518 -3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -4.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -4.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -2.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -3.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -4.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -4.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 -4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -4.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 2 18 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 3 27 1 0 0 0 0 M END > (1291) 1291 > (1291) Di-p-toluoyl-D-tartaric acid > (1291) 32634-68-7 > (1291) CHBW85700 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 0.2599 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -2.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -2.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -2.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -2.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -2.2118 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -1.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -2.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1292) 1292 > (1292) 2-Naphthalene boronic acid > (1292) 32316-92-0 > (1292) CBC04300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2921 -1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -0.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -0.5912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -1.8134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -3.0355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -3.0355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (1293) 1293 > (1293) Tetrachloro-1,2-benzoquinone > (1293) 2435-53-2 > (1293) CHBW85900 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.9227 -1.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -1.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -1.6189 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -1.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -0.3968 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (1294) 1294 > (1294) 4-Bromophenylhydrazine hydrochloride > (1294) 622-88-8 > (1294) CHB95000 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -2.0924 -1.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 -0.9494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -2.7825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -0.3383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -0.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -0.3383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1295) 1295 > (1295) 3,5-Difluorophenylhydrazine hydrochloride > (1295) 134993-88-7 > (1295) CHB95100 $$$$ -ISIS- 01071015322D 18 17 0 0 0 0 0 0 0 0999 V2000 0.5358 -3.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -3.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -1.1829 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1469 -1.5357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -0.8301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.5719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -2.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5810 -3.1106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -2.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.6994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -4.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -4.2382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 5 13 1 0 0 0 0 1 3 1 0 0 0 0 17 18 1 0 0 0 0 M END > (1296) 1296 > (1296) 3,5-Ditrifluoromethylphenylhydrazine hydrochloride > (1296) 502496-23-3 > (1296) CHB95200 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.5087 -2.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -2.0410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -0.9826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -2.3938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -2.0410 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1297) 1297 > (1297) 5-Chloro-2-fluorophenylhydrazine hydrochloride > (1297) 529512-80-9 > (1297) CHB95300 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.6619 -1.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -2.2973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -1.6863 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -0.4642 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -2.9084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1298) 1298 > (1298) 2-Chloro-4-fluorophenylhydrazine hydrochloride > (1298) 497959-29-2 > (1298) CHB95400 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.8490 -1.9071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -2.5182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -2.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -2.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.6850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -2.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -3.1292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1299) 1299 > (1299) 2-Chloro-4-methylphenylhydrazine hydrochloride > (1299) 90631-70-2 > (1299) CHB95500 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 0.6574 -1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -2.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -0.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -2.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -2.7542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (1300) 1300 > (1300) 2-Fluorophenylhydrazine hydrochloride > (1300) 2924-15-4 > (1300) CHB95600 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.1056 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -0.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.0792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 0.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 -1.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -0.7264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1301) 1301 > (1301) 2,5-Difluorophenylhydrazine hydrochloride > (1301) 175135-73-6 > (1301) CHB95700 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 1.8726 -1.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -1.1105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -1.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -0.7577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (1302) 1302 > (1302) 3-Fluorophenylhydrazine hydrochloride > (1302) 2924-16-5 > (1302) CHB95800 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9684 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 1.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.2333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 0.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 0.5861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1303) 1303 > (1303) 3,4-Difluorophenylhydrazine hydrochloride > (1303) 40594-37-4 > (1303) CHB95900 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.0698 -0.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -0.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 -0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.4442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1304) 1304 > (1304) 2,4-Dimethylphenylhydrazine Hydrochloride > (1304) 60480-83-3 > (1304) CHB96000 $$$$ -ISIS- 01071015322D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.3729 -0.3354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 0.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 0.7230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0352 1.3340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 0.3702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 0.1119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -0.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.0174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 1 3 1 0 0 0 0 14 15 1 0 0 0 0 M END > (1305) 1305 > (1305) 4-Trifluoromethoxyphenylhydrazine hydrochloride > (1305) 133115-72-7 > (1305) CHB96100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6898 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3954 0.4223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -0.2833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.9889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1306) 1306 > (1306) 2-(Trifluoromethyl)pyridine > (1306) 368-48-9 > (1306) CHH00100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4063 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 -0.7730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8867 -1.3841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.1619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 -1.1258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -0.7730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1307) 1307 > (1307) 2-Chloro-6-trifluoromethylpyridine > (1307) 39890-95-7 > (1307) CHH00111 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0149 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 0.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -0.4605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8289 0.1506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -1.0716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -0.8133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -0.4605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1308) 1308 > (1308) 2-Chloro-4-trifluoromethylpyridine > (1308) 81565-18-6 > (1308) CHH00121 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.5904 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 -1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.9248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -1.3137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -1.3137 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1309) 1309 > (1309) 2-Bromo-5-chloropyridine > (1309) 40473-01-6 > (1309) CHH00131 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.4297 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -1.9869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -1.9869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -1.9869 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1310) 1310 > (1310) 2-Bromo-6-fluoropyridine > (1310) 144100-07-2 > (1310) CHH00141 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8270 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 0.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 1.0313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9438 0.3257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 1.7368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.0313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1311) 1311 > (1311) 2-Chloro-5-trifluoromethylpyridine > (1311) 52334-81-3 > (1311) CHH00151 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.7130 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -1.3520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 0.4812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.7409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1312) 1312 > (1312) 2,3-Difluoropyridine > (1312) 1513-66-2 > (1312) CHH00161 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0512 -0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -0.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 0.4736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 1.6958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1313) 1313 > (1313) 4-Chloro-3-cyanopyridine > (1313) 89284-61-7 > (1313) CHH00171 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.2238 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -0.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1314) 1314 > (1314) 2-Aminopyridine > (1314) 504-29-0 > (1314) CHH00181 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0023 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -1.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -0.8741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 1 7 1 0 0 0 0 M END > (1315) 1315 > (1315) 2-Cyanopyridine > (1315) 100-70-9 > (1315) CHH00191 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9161 0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 0.6171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 1.2282 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 2 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1316) 1316 > (1316) 2-Chloro-3-cyanopyridine > (1316) 6602-54-6 > (1316) CHH00200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.2699 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -0.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 2 7 1 0 0 0 0 M END > (1317) 1317 > (1317) 3-Cyanopyridine > (1317) 100-54-9 > (1317) CHH00211 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6568 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 0.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 3 0 0 0 0 3 7 1 0 0 0 0 M END > (1318) 1318 > (1318) 4-Cyanopyridine > (1318) 100-48-1 > (1318) CHH00221 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.4030 -0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -1.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -0.6262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1319) 1319 > (1319) 2-Chloropyridine > (1319) 109-09-1 > (1319) CHH00231 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2533 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -1.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1320) 1320 > (1320) 2,4,6-Trimethylpyridine > (1320) 108-75-8 > (1320) CHH00241 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.2655 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -0.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -1.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1321) 1321 > (1321) 2-Amino-4-methylpyridine > (1321) 695-34-1 > (1321) CHH00251 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.1114 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -0.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 M END > (1322) 1322 > (1322) Pyridine > (1322) 110-86-1 > (1322) CHH00261 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2027 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -1.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1323) 1323 > (1323) 2,6-Dimethylpyridine > (1323) 108-48-5 > (1323) CHH00271 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9703 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 0.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -0.2418 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4409 -0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 0.3692 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6175 0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1324) 1324 > (1324) 2-Hydroxy-3-nitropyridine > (1324) 6332-56-5 > (1324) CHH00281 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4305 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 1.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 0.5637 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9001 1.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -0.0473 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2751 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1325) 1325 > (1325) 2-Hydroxy-5-nitropyridine > (1325) 5418-51-9 > (1325) CHH00291 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.1197 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -0.2903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 0.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 5 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1326) 1326 > (1326) 2-Chloro-6-cyanopyridine > (1326) 33252-29-8 > (1326) CHH00300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7936 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 0.8269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 0.2158 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2631 0.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -0.3953 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0880 0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1327) 1327 > (1327) 2-Methoxy-5-nitropyridine > (1327) 5446-92-4 > (1327) CHH00311 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3707 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 1.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 0.6241 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8403 1.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.0131 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6652 0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1328) 1328 > (1328) 2-Amino-5-nitropyridine > (1328) 4214-76-0 > (1328) CHH00321 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3359 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 1.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -0.6007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -0.2479 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 2 7 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1329) 1329 > (1329) 5-Bromo-3-cyanopyridine > (1329) 35590-37-5 > (1329) CHH00400 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.0531 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -0.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.2176 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (1330) 1330 > (1330) 3-Bromopyridine > (1330) 626-55-1 > (1330) CHH00500 > (1330) 2929 > (1330) 6.1 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.0441 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -0.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 0.4676 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 0.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1331) 1331 > (1331) 2-Amino-5-chloropyridine > (1331) 1072-98-6 > (1331) CHH00600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3622 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 0.4766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1074 1.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.1345 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0490 1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1332) 1332 > (1332) 2-Hydroxy-4-methyl-5-nitropyridine > (1332) 21901-41-7 > (1332) CHH00700 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.1277 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 3 0 0 0 0 3 7 1 0 0 0 0 M END > (1333) 1333 > (1333) 4-Cyanopyridine > (1333) 100-48-1 > (1333) CHH00800 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1435 0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -0.0185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.5926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1334) 1334 > (1334) 2-Fluoro-5-methylpyridine > (1334) 2369-19-9 > (1334) CHH00900 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6965 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 -0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 0.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -0.6118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -0.6118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1335) 1335 > (1335) 3,5-Dibromopyridine > (1335) 625-92-3 > (1335) CHH01000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4391 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 0.4144 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0279 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 1.0255 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0863 1.6366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1336) 1336 > (1336) 2-Chloro-3-nitro-pyridine > (1336) 5470-18-8 > (1336) CHH01100 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 5.2998 -3.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -2.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -2.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -3.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -2.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (1337) 1337 > (1337) 3-Aminopyridine > (1337) 462-08-8 > (1337) CHH01200 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.1775 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (1338) 1338 > (1338) 4-Aminopyridine > (1338) 504-24-5 > (1338) CHH01300 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.6843 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 0.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 0.7861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 2.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1339) 1339 > (1339) 3-Amino-2-chloropyridine > (1339) 6298-19-7 > (1339) CHH01400 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.3191 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 1.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 0.1576 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1340) 1340 > (1340) 4-Amino-2-chloropyridine > (1340) 14432-12-3 > (1340) CHH01500 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.9134 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 -0.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 1.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1341) 1341 > (1341) 2-Amino-3-hydroxypyridine > (1341) 16867-03-1 > (1341) CHH01600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2087 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 2.1900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -0.2542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1342) 1342 > (1342) 4-Amino-3,5-dichloropyridine > (1342) 22889-78-7 > (1342) CHH01700 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.8890 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 1.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 1 15 1 0 0 0 0 M END > (1343) 1343 > (1343) 2-Amino-3-benzyloxypyridine > (1343) 24016-03-3 > (1343) CHH01800 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.4059 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -0.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.4363 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1344) 1344 > (1344) 2-Bromopyridine > (1344) 109-04-6 > (1344) CHH01900 > (1344) 2929 > (1344) 6.1 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0058 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 0.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 0.5637 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 1.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 1.1748 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > (1345) 1345 > (1345) 4-Bromopyridine hydrochloride > (1345) 19524-06-2 > (1345) CHHZ00300 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6726 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 0.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 0.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 1.8866 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1346) 1346 > (1346) 5-Bromonicotinic acid > (1346) 20826-04-4 > (1346) CHH02100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.3622 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -0.3307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -0.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.5025 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1347) 1347 > (1347) 5-Bromo-2-hydroxynicotinic acid > (1347) 104612-36-4 > (1347) CHH02200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.5580 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -0.3541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 0.2570 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1348) 1348 > (1348) 2-Bromo-3-hydroxypyridine > (1348) 6602-32-0 > (1348) CHH02300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2993 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -0.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -0.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1349) 1349 > (1349) 2-Chloro-4-cyanopyridine > (1349) 33252-30-1 > (1349) CHH02400 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 0.7442 -0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3142 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 0.2512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 0.2512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 0.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 0.8623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > (1350) 1350 > (1350) 4-Chloropyridine hydrochloride > (1350) 7379-35-3 > (1350) CHH02500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8984 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 0.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -0.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 0.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 0.9470 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1351) 1351 > (1351) 2-Chloronicotinic acid > (1351) 2942-59-8 > (1351) CHH02600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1451 0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 0.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 1.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1352) 1352 > (1352) 2-Chloroisonicotinic acid > (1352) 6313-54-8 > (1352) CHH02700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6233 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -0.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -0.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 1.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 1.7838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -0.6605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (1353) 1353 > (1353) 2,5-Dichloronicotinic acid > (1353) 59782-85-2 > (1353) CHH02800 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7937 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -1.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -0.2891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 0.3220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1354) 1354 > (1354) 2-Chloronicotinoyl chloride > (1354) 49609-84-9 > (1354) CHH02900 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 2.4165 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 0.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 0.6259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (1355) 1355 > (1355) 3-Chloropyridine > (1355) 626-60-8 > (1355) CHH03000 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.6241 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 0.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 0.6320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1356) 1356 > (1356) 2-Chloro-3-hydroxypyridine > (1356) 6636-78-8 > (1356) CHH03100 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.7406 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 0.0415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -1.0169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1357) 1357 > (1357) 2-Chloro-4-hydroxypyridine > (1357) 17368-12-6 > (1357) CHH03200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.1866 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 0.3853 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -0.8368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1358) 1358 > (1358) 2-Chloro-3-iodopyridine > (1358) 78607-36-0 > (1358) CHH03300 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0569 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -0.5794 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -0.5794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1359) 1359 > (1359) 2-Chloro-4-iodopyridine > (1359) 153034-86-7 > (1359) CHH03400 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.6776 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -1.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -0.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1360) 1360 > (1360) 2,3-Dihydroxypyridine > (1360) 16867-04-2 > (1360) CHH03500 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.4343 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 -1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 0.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -0.4014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1361) 1361 > (1361) 2-Chloro-3-bromopyridine > (1361) 52200-48-3 > (1361) CHH03600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8886 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -1.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -0.5634 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1362) 1362 > (1362) 6-Chloronicotinic acid > (1362) 5326-23-8 > (1362) CHH03700 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3167 -1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -1.0502 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.5388 0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 0.7138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.4030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 6 9 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (1363) 1363 > (1363) 3,5-Dichloro-4-pyridone-N-acetic acid > (1363) 56187-37-2 > (1363) CHH03800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4098 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4681 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 6 1 7 -1 M END > (1364) 1364 > (1364) 4-Cyanopyridine-N-oxide > (1364) 14906-59-3 > (1364) CHH03900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0094 0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 0.1554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0678 0.1554 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7546 0.1554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1074 0.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.4557 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 4 6 1 7 -1 8 1 10 -1 M END > (1365) 1365 > (1365) 4-Nitropyridine-N-oxide > (1365) 1124-33-0 > (1365) CHH04000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5995 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -0.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 0.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1366) 1366 > (1366) 2-Hydroxynicotinic acid > (1366) 609-71-2 > (1366) CHH04100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8540 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 -0.8508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.2397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2044 0.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.8508 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8540 0.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1367) 1367 > (1367) 3-Hydroxy-2-nitropyridine > (1367) 15128-82-2 > (1367) CHH04200 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.4963 0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 0.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1368) 1368 > (1368) 2-Hydroxypyridine > (1368) 142-08-5 > (1368) CHH04300 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 1.4408 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -1.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (1369) 1369 > (1369) 3-Hydroxypyridine > (1369) 109-00-2 > (1369) CHH04400 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 2.0831 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (1370) 1370 > (1370) 4-Hydroxypyridine > (1370) 626-64-2 > (1370) CHH04500 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 1.1764 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 0.0313 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (1371) 1371 > (1371) 4-Iodopyridine > (1371) 15854-87-2 > (1371) CHH04600 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.2899 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 -0.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 M END > (1372) 1372 > (1372) 4-Methoxypyridine > (1372) 620-08-6 > (1372) CHH04700 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8252 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -0.9396 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8836 -0.9396 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0613 -0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 6 1 7 -1 M END > (1373) 1373 > (1373) 4-Methoxypyridine-N-oxide > (1373) 1122-96-9 > (1373) CHH04800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6484 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -1.7703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -1.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -0.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (1374) 1374 > (1374) Nicotinic acid > (1374) 59-67-6 > (1374) CHH04900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1830 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.0634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -0.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (1375) 1375 > (1375) Isonicotinic acid > (1375) 55-22-1 > (1375) CHH05000 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.6222 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -0.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -1.0329 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2471 -0.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 M END > (1376) 1376 > (1376) Pyridine methanesulfonate > (1376) 39879-60-2 > (1376) CHH05100 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.3471 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -1.2167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7113 -1.2167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 M CHG 2 6 1 7 -1 M END > (1377) 1377 > (1377) Pyridine-N-oxide > (1377) 694-59-7 > (1377) CHH05200 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2200 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -0.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 0.4641 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2216 1.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 0.8169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8327 1.4280 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 1.1697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 0.2058 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1378) 1378 > (1378) 2-((Tribromomethyl)sulfonyl)pyridine > (1378) 59626-33-4 > (1378) CHH05300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1009 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1379) 1379 > (1379) 2-(2-Aminoethyl)pyridine > (1379) 2706-56-1 > (1379) CHH05400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1328 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -0.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1380) 1380 > (1380) 2-(2-Hydroxyethyl)pyridine > (1380) 103-74-2 > (1380) CHH05500 > (1380) 6.1 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.0953 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -1.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1381) 1381 > (1381) 5-Amino-2-methoxypyridine > (1381) 6628-77-9 > (1381) CHH05600 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.9827 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 -1.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.9074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -0.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1382) 1382 > (1382) 2-Amino-5-fluoropyridine > (1382) 21717-96-4 > (1382) CHH05700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0683 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -2.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -2.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -0.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1383) 1383 > (1383) 4-Aminonicotinic acid > (1383) 7418-65-7 > (1383) CHH05800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1593 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -0.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9575 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 M END > (1384) 1384 > (1384) 4-Dimethylaminopyridine > (1384) 1122-58-3 > (1384) CHH05900 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4489 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -0.6744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -0.0634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8601 -0.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 0.5477 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8017 1.1588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -1.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 1 11 2 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1385) 1385 > (1385) 4-Chloro-3-nitropyridone > (1385) 165547-79-5 > (1385) CHHZ00100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2514 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.1069 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1386) 1386 > (1386) 2-Bromo-4-pyridinecarboxaldehyde > (1386) 118289-17-1 > (1386) CHHZ00200 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9650 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -0.0905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -0.0905 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 0.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.5206 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > (1387) 1387 > (1387) 4-Bromopyridine hydrochloride > (1387) 19524-06-2 > (1387) CHHZ00300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0541 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 1 7 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1388) 1388 > (1388) 6-Methyl-2-pyridinecarboxaldehyde > (1388) 1122-72-1 > (1388) CHHZ00400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 5.4636 -3.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -3.5572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 -1.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -2.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 3 0 0 0 0 2 8 1 0 0 0 0 M END > (1389) 1389 > (1389) 3-Cyano-4-methylpyridine > (1389) 5444-01-9 > (1389) CHHZ00500 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.2965 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -0.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -0.0872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8161 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -0.0872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5547 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1390) 1390 > (1390) 2,6-Di(tert-butyl)pyridine > (1390) 585-48-8 > (1390) CHHZ00600 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.0707 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 0.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 0.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -0.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -0.0949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1391) 1391 > (1391) 2-Bromo-5-methylpyridine > (1391) 3510-66-5 > (1391) CHHZ00700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9938 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 0.0021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1229 -0.7035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 0.7077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 0.0021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1392) 1392 > (1392) 2-Amino-5-(trifluoromethyl)pyridine > (1392) 74784-70-6 > (1392) CHHZ00800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5642 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 0.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -0.3738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1393) 1393 > (1393) 2-Bromo-5-(hydroxymethyl)pyridine > (1393) 122306-01-8 > (1393) CHHZ00900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.7460 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -1.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.1744 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1394) 1394 > (1394) 2-Bromo-6-(hydroxymethyl)pyridine > (1394) 33674-96-3 > (1394) CHHZ01000 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.9404 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -0.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -0.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -0.8002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1395) 1395 > (1395) 2-Bromo-6-hydroxypyridine > (1395) 27992-32-1 > (1395) CHHZ01100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0280 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 -0.7801 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1396) 1396 > (1396) 2-Bromo-5-methoxypyridine > (1396) 105170-27-2 > (1396) CHHZ01200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.0917 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -1.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -1.0523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1397) 1397 > (1397) 2-Bromo-4-methoxypyridine > (1397) 89488-29-9 > (1397) CHHZ01300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2216 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 0.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 0.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 0.0456 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1398) 1398 > (1398) 2-Bromo-6-methoxypyridine > (1398) 40473-07-2 > (1398) CHHZ01400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0272 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -0.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -0.0494 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 1 7 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1399) 1399 > (1399) 6-Bromo-2-pyridinecarboxaldehyde > (1399) 34160-40-2 > (1399) CHHZ01500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0091 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -0.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 1.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1400) 1400 > (1400) 2-Ethyl-3-hydroxy-6-methylpyridine > (1400) 2364-75-2 > (1400) CHHZ01600 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.9222 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -0.1744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.1744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1401) 1401 > (1401) 2,6-Difluoropyridine > (1401) 1513-65-1 > (1401) CHHZ01700 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.2607 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 1.7213 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 0.4991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.7230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 1.7213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -0.7230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (1403) 1403 > (1403) 3,5-Dichloro-2,4,6-trifluoropyridine > (1403) 1737-93-5 > (1403) CHHZ01900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2442 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 0.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 4 1 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1404) 1404 > (1404) Ethyl 3-pyridyl ketone > (1404) 1570-48-5 > (1404) CHHZ02000 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1136 0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 0.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 0.6962 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1405) 1405 > (1405) 3-Bromo-4-methylpyridine > (1405) 3430-22-6 > (1405) CHHZ02100 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.0329 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -0.4252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.4252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -0.4252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1406) 1406 > (1406) 2,6-Dichloropyridine > (1406) 2402-78-0 > (1406) CHHZ02200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9605 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -1.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -0.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -2.7230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.2787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1407) 1407 > (1407) 2,6-Dichloropyridine-4-carboxylic acid > (1407) 5398-44-7 > (1407) CHHZ02300 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6476 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 0.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -0.5828 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -1.1938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 1.2504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1408) 1408 > (1408) 2,6-Dichloropyridine-4-carboxylic chloride > (1408) 42521-08-4 > (1408) CHHZ02400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3379 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 -0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 0.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1409) 1409 > (1409) 2-Amino-5-cyanopyridine > (1409) 4214-73-7 > (1409) CHHZ02500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8113 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 0.7755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 0.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 1.3866 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1410) 1410 > (1410) 6-Bromopyridine-2-carboxylic acid > (1410) 21190-87-4 > (1410) CHHZ02600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1977 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 0.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1411) 1411 > (1411) 6-Methylpyridine-2-carboxylic acid > (1411) 934-60-1 > (1411) CHHZ02700 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7974 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 0.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 2.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1412) 1412 > (1412) 2-Aminomethylpyridine > (1412) 3731-51-9 > (1412) CHHZ02800 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.9764 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -0.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -0.2824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -0.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1413) 1413 > (1413) 5-Amino-2-chloropyridine > (1413) 5350-93-6 > (1413) CHHZ02900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7907 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 0.5164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -0.0946 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6789 0.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -0.7057 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4963 -0.0946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1414) 1414 > (1414) 2-Chloro-5-nitropyridine > (1414) 4548-45-2 > (1414) CHHZ03000 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2480 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -0.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 0.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 1.0720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 -0.1501 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1415) 1415 > (1415) 2,4-Dichloro-5-carboxypyridine > (1415) 73027-79-9 > (1415) CHHZ03100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2771 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 0.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 0.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 0.3113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 -0.9108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1416) 1416 > (1416) Methyl 4,6-dichloronicotinate > (1416) 65973-52-6 > (1416) CHHZ03200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.5877 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -0.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 1.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 0.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1417) 1417 > (1417) 3,4-Diaminopyridine > (1417) 54-96-6 > (1417) CHHZ03300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2705 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 0.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -0.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 1.4412 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 0.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1418) 1418 > (1418) 2,4-Dichloro-6-methylpyrimidine > (1418) 5424-21-5 > (1418) CHH06000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0309 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -1.7669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -0.3557 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -1.7669 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -1.7669 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1419) 1419 > (1419) 2,4-Dichloro-5-fluoropyrimidine > (1419) 2927-71-1 > (1419) CHH06100 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 1.7261 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -1.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -0.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -0.8104 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 M END > (1420) 1420 > (1420) 5-Bromopyrimidine > (1420) 4595-59-9 > (1420) CHH06200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0369 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -0.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -1.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.9688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -0.9688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1421) 1421 > (1421) 2-Chloro-5-fluoropyrimidine > (1421) 62802-42-0 > (1421) CHH06300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.5373 -0.8353 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1575 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.2103 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3376 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 0.0106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6748 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1422) 1422 > (1422) N,N'-Dimethylpropyleneurea > (1422) 7226-23-5 > (1422) CHH06400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8617 0.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -0.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 1.0174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (1423) 1423 > (1423) 5-Fluorouracil > (1423) 51-21-8 > (1423) CHH06500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.9832 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 0.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -0.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 0.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 1.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 0.3841 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 4 7 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1424) 1424 > (1424) 2-Bromo-4-amino-5-cyanopyrimidine > (1424) 94741-70-5 > (1424) CHH06600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0476 1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 0.9103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 0.9103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 0.9103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5280 0.2993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 0.5575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.5214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1425) 1425 > (1425) 4-(Trifluoromethyl)-2-chloropyrimidine > (1425) 33034-67-2 > (1425) CHH06700 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8709 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 0.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.7213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -1.7230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1426) 1426 > (1426) Methyl 2,4-dichloropyrimidine-6-carboxylate > (1426) 6299-85-0 > (1426) CHH06800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.7413 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -0.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 0.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 0.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -0.9252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -0.9252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1427) 1427 > (1427) 2,4-Dichloro-5-aminopyrimidine > (1427) 5177-27-5 > (1427) CHH06900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5611 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 1.5228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 0.3007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1428) 1428 > (1428) 2,4-Dichloro-6-aminopyrimidine > (1428) 10132-07-7 > (1428) CHH07000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5316 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -0.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 0.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 0.6373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.4211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.4211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1429) 1429 > (1429) 2,4-Dichloro-5-methylpyrimidine > (1429) 1780-31-0 > (1429) CHH07100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3993 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 0.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -1.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -0.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 0.6353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -0.5868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1430) 1430 > (1430) 2,4-Dichloro-5-methoxypyrimidine > (1430) 5018-38-2 > (1430) CHH07200 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.0885 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -0.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 0.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1431) 1431 > (1431) 2-Amino-4,6-dimethoxypyrimidine > (1431) 36315-01-2 > (1431) CHH07300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 4.9191 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 -2.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 -3.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -3.8480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -1.4037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1432) 1432 > (1432) 2-Amino-4,6-dichloropyrimidine > (1432) 56-05-3 > (1432) CHH07400 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8716 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 1.1124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1433) 1433 > (1433) 2-Amino-4-chloro-6-methoxypyrimidine > (1433) 5734-64-5 > (1433) CHH07500 $$$$ -ISIS- 01071015322D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0848 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 0.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -0.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -0.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 14 15 1 0 0 0 0 12 14 1 0 0 0 0 11 12 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1434) 1434 > (1434) 2-((Phenoxycarbonyl)amino)-4,6-dimethoxypyrimidine > (1434) 89392-03-0 > (1434) CHH07600 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.6646 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 1.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 0.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 1.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 0.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1435) 1435 > (1435) 2-Amino-4,6-dihydroxypyrimidine > (1435) 56-09-7 > (1435) CHH07700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9639 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.4959 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.6695 -1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 5 11 1 0 0 0 0 13 14 1 0 0 0 0 3 13 1 0 0 0 0 M END > (1436) 1436 > (1436) 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine > (1436) 113583-35-0 > (1436) CHH07800 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4738 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 -1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1437) 1437 > (1437) 2-Amino-4,6-dimethylpyrimidine > (1437) 767-15-7 > (1437) CHH07900 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.6698 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -0.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -0.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -1.7044 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 -1.7044 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1438) 1438 > (1438) 4,6-Dichloropyrimidine > (1438) 1193-21-1 > (1438) CHH08000 > (1438) UN3261 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9030 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 0.9248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -0.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 -0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 1.5358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1439) 1439 > (1439) 2-Chloro-4,6-dimethoxypyrimidine > (1439) 13223-25-1 > (1439) CHH08100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.6921 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 0.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -0.6723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 1.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1440) 1440 > (1440) 4,6-Dihydroxy-2-methylpyrimidine > (1440) 13566-48-8 > (1440) CHH08200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5333 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 0.9248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -0.2973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -0.9084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 1.5358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1441) 1441 > (1441) 4,6-Dichloro-2-methylpyrimidine > (1441) 1780-26-3 > (1441) CHH08300 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3762 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -2.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -1.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.6797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1442) 1442 > (1442) 4,6-Dimethoxy-2-methylthiopyrimidine > (1442) 90905-46-7 > (1442) CHH08400 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.1913 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -0.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -0.8315 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -0.8315 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1443) 1443 > (1443) 2,4-Dichloropyrimidine > (1443) 3934-20-1 > (1443) CHH08500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6678 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 0.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.3741 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8018 -0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2369 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2566 -1.5962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -0.3741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1444) 1444 > (1444) 2,4-Dichloro-5-nitro-6-methylpyrimidine > (1444) 13162-26-0 > (1444) CHH08600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.5518 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 0.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.3237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 0.2874 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0822 0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.3237 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1406 1.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 0.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1445) 1445 > (1445) 2,4-Dihydroxy-5-nitropyrimidine > (1445) 611-08-5 > (1445) CHH08700 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.4042 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -0.0856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -0.0856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1446) 1446 > (1446) 4,6-Dihydroxypyrimidine > (1446) 1193-24-4 > (1446) CHH08800 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.3458 -0.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0070 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1447) 1447 > (1447) 1-Methyl-piperazine > (1447) 109-01-3 > (1447) CHH08900 > (1447) UN2733 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2493 -2.1011 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1035 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -2.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -2.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -1.4900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0132 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -2.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1448) 1448 > (1448) N-BOC-Piperazine > (1448) 57260-71-6 > (1448) CHH08911 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.1374 -0.9687 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4902 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -0.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1449) 1449 > (1449) 1-Phenyl-piperazine > (1449) 92-54-6 > (1449) CHH09000 > (1449) UN2927 > (1449) 6.1 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5580 -0.0280 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9108 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -0.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 0.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1450) 1450 > (1450) 1-(2-Hydroxyethyl)-piperazine > (1450) 103-76-4 > (1450) CHH10000 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.2718 0.2672 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8829 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -1.1440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 7 1 0 0 0 0 14 15 1 0 0 0 0 M END > (1451) 1451 > (1451) 1-Benzylpiperazine HCl > (1451) 11475-31-5 > (1451) CHH10100 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2051 0.8750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1010 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 1.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 0.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1452) 1452 > (1452) N-Acetylhomopiperazine > (1452) 61903-11-5 > (1452) CHHZ08900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0163 -1.9375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3691 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1453) 1453 > (1453) N-Acetyl piperazine > (1453) 13889-98-0 > (1453) CHHZ09000 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.2553 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -1.6423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -0.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1454) 1454 > (1454) 2-Chloro-pyrazine > (1454) 14508-49-5 > (1454) CHH10200 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1913 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 0.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -1.0523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 0.3589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1455) 1455 > (1455) 4-Methyl-3,6-dichloropyridazine > (1455) 19064-64-3 > (1455) CHH10300 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7212 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -0.2491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -0.2491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1456) 1456 > (1456) 3,6-Dichloropyridazine > (1456) 141-30-0 > (1456) CHH10400 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1218 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 0.7118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 1.3228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 0.1007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1457) 1457 > (1457) 2,3-Dichloropyrazine > (1457) 4858-85-9 > (1457) CHH10500 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3233 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 -0.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -0.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 0.0613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 0.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1458) 1458 > (1458) 3-Amino-6-chloropyridazine > (1458) 5469-69-2 > (1458) CHHZ10200 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.0464 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -0.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -0.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -0.3449 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -0.3449 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1459) 1459 > (1459) 3,6-Dibromopyridazine > (1459) 17973-86-3 > (1459) CHHZ10300 $$$$ -ISIS- 01071015322D 5 5 0 0 0 0 0 0 0 0999 V2000 -0.6139 2.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1460) 1460 > (1460) Tetra hydro furan > (1460) 109-99-9 > (1460) CHH12000 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1157 1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1461) 1461 > (1461) 2-Acetyl furan > (1461) 1192-62-7 > (1461) CHH12100 > (1461) UN2811 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.2028 0.0061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6176 -0.5647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -0.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 1.2480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1462) 1462 > (1462) 1-Phenyl-5-mercapto-tetrazole > (1462) 86-93-1 > (1462) CHH13000 $$$$ -ISIS- 01071015322D 5 5 0 0 0 0 0 0 0 0999 V2000 0.3237 0.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -0.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.7804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > (1463) 1463 > (1463) 1H-Tetrazole > (1463) 288-94-8 > (1463) CHH13100 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.9905 -1.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -0.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -0.1687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 0.0493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 5 6 1 0 0 0 0 M END > (1464) 1464 > (1464) 5-Phenyl-1H-tetrazole > (1464) 18039-42-4 > (1464) CHH13200 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.4754 0.3924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 0.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -0.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -0.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (1465) 1465 > (1465) 5-Methyl-1H-tetrazole > (1465) 4076-36-2 > (1465) CHH13300 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 1.7837 0.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 0.0493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 5 6 1 0 0 0 0 M END > (1466) 1466 > (1466) 5-P-Methylphenyl-1H-tetrazole > (1466) 24994-04-5 > (1466) CHH13400 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 1.0322 0.5176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 0.6643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 0.0533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -0.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -0.5369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > (1467) 1467 > (1467) 5-Methylthio-1H-tetrazole > (1467) 29515-99-9 > (1467) CHH13500 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.3711 0.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 1.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -0.1952 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > (1468) 1468 > (1468) 5-Ethylthio-1H-tetrazole > (1468) 89797-68-2 > (1468) CHH13600 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.2830 0.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 0.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -0.3197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -0.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -0.9098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > (1469) 1469 > (1469) 5-Chloroethyl-1H-tetrazole > (1469) 18755-46-9 > (1469) CHH13700 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 1.5382 0.2403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 0.0222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -0.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -0.9014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (1470) 1470 > (1470) 5-Amino-1H-tetrazole > (1470) 4418-61-5 > (1470) CHH13800 > (1470) UN2735 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 4.0494 -2.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -2.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -3.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -2.6259 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1936 -2.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 -3.2369 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 6 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > (1471) 1471 > (1471) 3-Nitro-1,2,4-triazole > (1471) 24807-55-4 > (1471) CHHZ13100 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1472) 1472 > (1472) CHHZ13200 $$$$ -ISIS- 01071015322D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.1420 -1.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -1.2737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 M END > (1473) 1473 > (1473) 7-Azaindole > (1473) 271-63-6 > (1473) CHH14000 $$$$ -ISIS- 01071015322D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.6420 -0.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 1.1354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 M END > (1474) 1474 > (1474) 4-Azaindole > (1474) 272-49-1 > (1474) CHH14100 $$$$ -ISIS- 01071015322D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.6125 -0.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 M END > (1475) 1475 > (1475) 5-Azaindole > (1475) 271-34-1 > (1475) CHH14200 $$$$ -ISIS- 01071015322D 9 10 0 0 0 0 0 0 0 0999 V2000 0.6063 -0.8577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 M END > (1476) 1476 > (1476) 6-Azaindole > (1476) 271-29-4 > (1476) CHH14300 $$$$ -ISIS- 01071015322D 18 20 0 0 0 0 0 0 0 0999 V2000 0.2902 -0.8277 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5772 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 -1.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -0.8277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 0.3944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1477) 1477 > (1477) 1-(2,6-Dichlorophenyl)-1,3-dihydro-indole-2-one > (1477) 15362-40-0 > (1477) CHH14400 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.8275 -0.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1478) 1478 > (1478) Indole-4-carboxylic acid > (1478) 2142-55-2 > (1478) CHH14500 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.1827 0.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 0.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -0.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -0.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1479) 1479 > (1479) 1H-indazole-3-carboxylic acid > (1479) 4498-67-3 > (1479) CHH14600 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.6753 -0.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.1466 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 M END > (1480) 1480 > (1480) 4-Bromo-1H-indole > (1480) 52488-36-5 > (1480) CHH14700 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.1153 -1.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.2758 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 M END > (1481) 1481 > (1481) 6-Bromo-1H-indole > (1481) 52415-29-9 > (1481) CHH14800 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 0.2107 -0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (1482) 1482 > (1482) 7-Bromo-1H-indole > (1482) 51417-51-7 > (1482) CHH14900 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 0.5878 0.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -0.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 5 10 1 0 0 0 0 M END > (1483) 1483 > (1483) 4-Formyl-indole > (1483) 1074-86-8 > (1483) CHH15000 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 1.1434 0.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 -0.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 M END > (1484) 1484 > (1484) 5-Hydroxy-indole > (1484) 1953-54-4 > (1484) CHH15100 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 1.6807 -0.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -1.6250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 M END > (1485) 1485 > (1485) 5-Bromo-1H-indole > (1485) 10075-50-0 > (1485) CHH15200 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.5667 -1.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -1.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 3 0 0 0 0 6 10 1 0 0 0 0 M END > (1486) 1486 > (1486) Indole-5-carbonitrile > (1486) 15861-24-2 > (1486) CHH15300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4623 -0.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.3467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5961 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -0.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 0.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 M END > (1487) 1487 > (1487) 4-Piperidinecarboxylic acid > (1487) 498-94-2 > (1487) CHH15500 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3420 -0.2886 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6948 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -0.2886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4004 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.3225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4220 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1488) 1488 > (1488) 1-BOC-4-piperidine carboxylic acid > (1488) 84358-13-4 > (1488) CHH15600 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0156 -0.6031 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3372 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -0.6031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0428 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -0.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 0.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7796 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1489) 1489 > (1489) N-Boc-4-Aminopiperidine > (1489) 87120-72-7 > (1489) FDC07011 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.5518 0.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 0.2199 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4351 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 0.2199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1407 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 2 6 1 0 0 0 0 1 2 1 0 0 0 0 M END > (1490) 1490 > (1490) (1-Methyl piperidin-4-yl)methyl amine > (1490) 7149-42-0 > (1490) FDC07021 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -2.4376 -0.8041 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.0229 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 M END > (1492) 1492 > (1492) N-Methylpyrrolidone > (1492) 872-50-4 > (1492) CHH16100 > (1492) none $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0733 -0.4707 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7178 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1493) 1493 > (1493) N-Octyl-2-pyrrolidone > (1493) 2687-94-7 > (1493) CHH16200 > (1493) 6.1 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3418 -0.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.4671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2988 0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -0.8199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 0.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.4671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5720 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 7 1 0 0 0 0 3 6 1 1 0 0 0 M END > (1494) 1494 > (1494) (S)-3-Boc-aminopyrrolidine > (1494) 122536-76-9 > (1494) CHH16300 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1495) 1495 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1496) 1496 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 2.7006 -1.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -2.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -2.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -2.6278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (1497) 1497 > (1497) 6-Aminoquinoline > (1497) 580-15-4 > (1497) CHH16500 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 1.9281 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 M END > (1498) 1498 > (1498) 1,2,3,4-Tetrahydroisoquinoline > (1498) 91-21-4 > (1498) CHH16600 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 1.9807 1.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.1262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -0.9322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.1846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 7 13 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 M END > (1499) 1499 > (1499) 2,4-Dichloro-6,7-dimethoxy quinazoline > (1499) 27631-29-4 > (1499) CHH16700 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 0.6046 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -0.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 1.3084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1500) 1500 > (1500) 4-Fluoroisoquinoline > (1500) 394-67-2 > (1500) CHHZ16500 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 1.2926 -0.3667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 4 6 2 0 0 0 0 2 10 1 0 0 0 0 M END > (1501) 1501 > (1501) 2-Mercapto benzothiazole > (1501) 149-30-4 > (1501) CHH17000 $$$$ -ISIS- 01071015322D 20 23 0 0 0 0 0 0 0 0999 V2000 0.3236 -0.3195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 -0.9305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -0.8903 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 0.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -0.3597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -1.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 -1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 6 8 2 0 0 0 0 1 4 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 15 17 2 0 0 0 0 2 13 1 0 0 0 0 M END > (1502) 1502 > (1502) (2,2'-Dithiobisbenzothiazole) > (1502) 120-78-5 > (1502) CHH17100 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3779 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 -1.8267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -0.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -1.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 2 8 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1503) 1503 > (1503) (2-Amino-thiazol-4-yl)acetic acid methyl ester > (1503) 64987-16-2 > (1503) CHHZ17000 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 0.7517 -2.5799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -2.7146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 4 6 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1504) 1504 > (1504) 2-Amino-4,6-difluorobenzothiazole > (1504) 119256-40-5 > (1504) CHHZ17100 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.2714 -1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -1.1407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -1.4935 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 1 6 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1505) 1505 > (1505) 4-Bromo-2-thiophene carboxaldehyde > (1505) 18791-75-8 > (1505) CHH17500 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 2.9944 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -0.6154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1506) 1506 > (1506) 3-n-Dodecylthiophene > (1506) 104934-52-3 > (1506) CHH17511 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.4785 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -2.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -2.8823 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -2.3114 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1507) 1507 > (1507) 2-Bromothiophene > (1507) 1003-09-4 > (1507) CHH17521 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8430 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -0.7603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1508) 1508 > (1508) 3-n-Butylthiophene > (1508) 34722-01-5 > (1508) CHH17600 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.1938 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -1.5372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 -1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -1.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1509) 1509 > (1509) 2-(Aminomethyl)thiophene > (1509) 27757-85-3 > (1509) CHH17700 $$$$ -ISIS- 01071015322D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.1172 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -0.5208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 M END > (1510) 1510 > (1510) 1-Benzothiophene > (1510) 95-15-8 > (1510) CHH17800 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8641 -1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -1.6028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -0.3313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2723 0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -0.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1511) 1511 > (1511) Thiophen-3-malonic acid > (1511) 21080-92-2 > (1511) CHH17900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3093 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 0.3688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 0.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 0.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 9 10 2 0 0 0 0 4 9 1 0 0 0 0 M END > (1512) 1512 > (1512) 5-Formyl-2-thiophenecarboxylic acid > (1512) 4565-31-5 > (1512) CHHZ17500 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5146 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 0.8536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 0.2827 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.2202 -0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 0.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 0.2827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 1.0503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 1 6 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1513) 1513 > (1513) 5-Bromothiophene-2-sulfonyl chloride > (1513) 55854-46-1 > (1513) CHHZ17600 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.2590 -0.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 0.7146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (1514) 1514 > (1514) 6-Chloropurine > (1514) 87-42-3 > (1514) CHH18000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2340 -0.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -1.6994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -0.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 0.4174 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 0.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 1.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 1.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (1515) 1515 > (1515) 6-Mercaptopurine monohydrate > (1515) 6112-76-1 > (1515) CHH18100 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.0090 -0.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -1.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (1516) 1516 > (1516) 6-Mercaptopurine > (1516) 50-44-2 > (1516) CHH18200 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.6167 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 0.6475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -0.2009 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5430 0.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -0.8119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (1517) 1517 > (1517) 5-Nitroindazole > (1517) 5401-94-5 > (1517) CHH18500 $$$$ -ISIS- 01071015322D 20 20 0 0 0 0 0 0 0 0999 V2000 1.0484 1.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -0.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 0.1433 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.3296 0.6154 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2559 1.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 1.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -0.8456 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 0.5692 -0.9923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -1.5166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -1.3699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.6989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.1745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -0.3212 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 8 10 2 0 0 0 0 4 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 4 1 14 -1 M END > (1518) 1518 > (1518) o-(7-Azabenzotriazol-1-yl)uronium hexafluoro-phosphate > (1518) 148893-10-1 > (1518) CHH19000 $$$$ -ISIS- 01071015322D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.0888 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -0.1073 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3533 0.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 0.9499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -1.4193 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5047 -1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -0.2015 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5071 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -1.5963 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 -0.5776 -2.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -1.2447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.2447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -0.8932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -1.5963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.9479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 2 15 1 18 -1 M END > (1519) 1519 > (1519) o-Benzotriazole-N,N,N¡¯,N¡¯-tetramethyl-uronium-hexafluoro-phosphate) > (1519) 94790-37-1 > (1519) CHH19100 $$$$ -ISIS- 01071015322D 40 48 0 0 0 0 0 0 0 0999 V2000 -0.5532 -1.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -2.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -1.5143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -0.9368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 0.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -1.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 1.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -2.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 11 1 0 0 0 0 3 23 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 17 2 0 0 0 0 8 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 24 2 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 13 1 0 0 0 0 6 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 7 1 0 0 0 0 18 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 19 1 0 0 0 0 1 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 2 1 0 0 0 0 4 3 1 0 0 0 0 M END > (1520) 1520 > (1520) 29H,31H-Phthalocyanine > (1520) 574-93-6 > (1520) CHH19200 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.4532 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -1.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 6 2 0 0 0 0 1 10 1 0 0 0 0 M END > (1521) 1521 > (1521) 2-Hydroxybenzimidazole > (1521) 615-16-7 > (1521) CHH19300 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 1.6678 -0.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -0.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 1 2 1 0 0 0 0 M END > (1522) 1522 > (1522) Piperonylamine > (1522) 2620-50-0 > (1522) CHH19400 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.8737 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 0.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1523) 1523 > (1523) 6-Methoxytryptamine > (1523) 3610-36-4 > (1523) CHH19500 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.5396 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -1.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -0.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 M END > (1524) 1524 > (1524) Piperonylic acid > (1524) 94-53-1 > (1524) CHH19600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3109 -0.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 -1.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -0.0865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3001 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -0.2091 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0596 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -0.8721 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1525 0.5765 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1525) 1525 > (1525) 5-Bromo-5-nitro-1,3-dioxane > (1525) 30007-47-7 > (1525) CHH19700 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3748 2.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 2.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 1.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 1.3266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7763 1.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 1.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 -0.0572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9657 -0.0572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 3 13 1 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > (1526) 1526 > (1526) 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole HCl > (1526) 84163-13-3 > (1526) CHH19800 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3892 -0.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 0.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 9 12 1 0 0 0 0 5 6 1 0 0 0 0 3 14 1 0 0 0 0 M END > (1527) 1527 > (1527) 3-Amino-5-(4-methoxyphenyl)pyrazole > (1527) 19541-95-8 > (1527) CHH19900 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0129 -0.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -0.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 0.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 0.2159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > (1528) 1528 > (1528) 2-Amino-1-pyrroline hydrochloride > (1528) 7544-75-4 > (1528) CHH20000 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9708 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 0.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.3142 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.1889 0.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -0.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 M END > (1529) 1529 > (1529) 1-Acetyl-2-imidazolidinone > (1529) 5391-39-9 > (1529) CHH20100 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1150 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 0.5409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 1.3322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1530) 1530 > (1530) 2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde > (1530) 83857-96-9 > (1530) CHH18815 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 6.3267 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -3.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -2.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1567 -2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 -3.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -3.6790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -1.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 -2.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 M END > (1531) 1531 > (1531) D-tryptophan > (1531) 153-94-6 > (1531) CHH20300 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2844 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -1.5038 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2844 -2.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -1.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -1.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 -2.1148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1532) 1532 > (1532) N-Chlorocarbonyl-2-imidazolidinone > (1532) 13214-53-4 > (1532) CHH20400 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 3.1183 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -0.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -0.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -1.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.1151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4158 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1533) 1533 > (1533) Boc-Gly-OH > (1533) 4530-20-5 > (1533) CHH20500 $$$$ -ISIS- 01071015322D 13 15 0 0 0 0 0 0 0 0999 V2000 0.6706 -2.0715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2414 -1.6649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0234 -0.9938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3178 -0.9938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2307 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 2 8 1 0 0 0 0 10 11 2 0 0 0 0 3 10 1 0 0 0 0 1 12 1 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 M END > (1534) 1534 > (1534) Methyl-5-norbornene-2,3-dicarboxylic anhydride > (1534) 25134-21-8 > (1534) CHH20600 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 0.6271 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 0.5679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -0.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -1.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -1.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 -0.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 1 8 1 0 0 0 0 M END > (1535) 1535 > (1535) Thiocarbonyldiimidazole > (1535) 6160-65-2 > (1535) CHH20700 $$$$ -ISIS- 01071015322D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7551 -1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 -1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 -2.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -2.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -0.6170 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2087 -0.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 0.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -0.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -3.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 13 18 1 0 0 0 0 10 11 1 0 0 0 0 4 19 1 0 0 0 0 M END > (1536) 1536 > (1536) 4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide > (1536) 1981-58-4 > (1536) CHH20800 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.4221 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -0.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -0.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 4 7 1 0 0 0 0 M END > (1537) 1537 > (1537) Maleic anhydride > (1537) 108-31-6 > (1537) CHH20900 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.2910 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -0.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 1.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (1538) 1538 > (1538) 3',4'-Methylenedioxyacetophenone > (1538) 3162-29-6 > (1538) CHHZ19000 $$$$ -ISIS- 01071015322D 12 14 0 0 0 0 0 0 0 0999 V2000 -1.6803 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 0.8229 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1528 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 M END > (1539) 1539 > (1539) Lilolidine > (1539) 5840-01-7 > (1539) CHHZ19100 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.8135 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -0.0051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1287 -0.7068 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.2025 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -0.1687 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9030 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -0.7395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6531 -1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 -0.6161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -0.3579 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 0.6060 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 3 11 1 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1540) 1540 > (1540) 2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethanone > (1540) 120122-47-6 > (1540) CHHZ19200 $$$$ -ISIS- 01071015322D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.8032 -0.3836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1216 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -1.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -1.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 0.5013 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5079 0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 1.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -1.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -1.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -1.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 12 1 0 0 0 0 2 4 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 15 1 0 0 0 0 1 5 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 5 1 COOH G 12 3 COOH G 8 1 PO3H2 G 15 4 COOH M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 3 5 6 7 M SBL 1 1 9 M SMT 1 COOH M SBV 1 9 0.0000 0.9200 M SAL 2 3 12 13 14 M SBL 2 1 3 M SMT 2 COOH M SBV 2 3 0.5600 0.9200 M SAL 3 4 8 9 10 11 M SBL 3 1 12 M SMT 3 PO3H2 M SBV 3 12 0.0000 -0.8900 M SAL 4 3 15 16 17 M SBL 4 1 8 M SMT 4 COOH M SBV 4 8 -0.7200 0.7200 M END > (1541) 1541 > (1541) 2-Phosphono butane-1,2,4-tricarboxylic acid > (1541) 37971-63-1 > (1541) CHO0001 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.3812 -0.1562 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.3812 0.5493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2299 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 -0.1562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6772 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -0.8618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2299 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -0.1562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 1 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1542) 1542 > (1542) Triisopropylsilyl chloride > (1542) 13154-24-0 > (1542) CHO0002 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.5595 0.4366 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2067 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1543) 1543 > (1543) N,N-diethyl hydroxyl amine > (1543) 3710-84-7 > (1543) CHO0003 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.5592 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -0.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 0.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 -0.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 M END > (1544) 1544 > (1544) Monoethyl malonate > (1544) 1071-46-1 > (1544) CHO0004 $$$$ -ISIS- 01071015322D 16 15 0 0 0 0 0 0 0 0999 V2000 -2.6030 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 2 0 0 0 0 1 16 1 0 0 0 0 M END > (1545) 1545 > (1545) Myristic acid > (1545) 544-63-8 > (1545) CHO0005 $$$$ -ISIS- 01071015322D 18 17 0 0 0 0 0 0 0 0999 V2000 -5.2432 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 2 0 0 0 0 1 18 1 0 0 0 0 M END > (1546) 1546 > (1546) Palmitic acid > (1546) 57-10-3 > (1546) CHO0006 $$$$ -ISIS- 01071015322D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.6813 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4846 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7067 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -1.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 2 0 0 0 0 1 20 1 0 0 0 0 M END > (1547) 1547 > (1547) Stearic acid > (1547) 57-11-4 > (1547) CHO0007 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 -2.7208 -0.3117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1097 -0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -1.3701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -0.3117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -0.6645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -0.6645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 0.3939 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.3318 -0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > (1548) 1548 > (1548) Tetramethyl-thiuram-disulfide > (1548) 137-26-8 > (1548) CHO0008 $$$$ -ISIS- 01071015322D 21 20 0 0 0 0 0 0 0 0999 V2000 5.0350 -2.6217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7406 -2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 -4.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -4.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 -4.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -4.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 -3.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -4.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -2.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -3.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 -1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 6 21 1 0 0 0 0 M END > (1549) 1549 > (1549) Trimethylolpropane triacrylate > (1549) 15624-09-5 > (1549) CHO0009 $$$$ -ISIS- 01071015322D 21 20 0 0 0 0 0 0 0 0999 V2000 -2.5421 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -0.3446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2477 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -2.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 -0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 4 21 1 0 0 0 0 M END > (1550) 1550 > (1550) Pentaerythritol triacrylate > (1550) 3524-68-3 > (1550) CHO0010 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1551) 1551 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 5.0705 -2.6538 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.4233 -2.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (1552) 1552 > (1552) Dimethyl sulfoxide > (1552) 67-68-5 > (1552) CHO0012 $$$$ -ISIS- 01071015322D 10 8 0 0 0 0 0 0 0 0999 V2000 -1.2389 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -0.7307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6279 -1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 0.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -2.1419 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (1553) 1553 > (1553) L-serine methyl ester hydrochloride > (1553) 5680-80-8 > (1553) CHO0013 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1554) 1554 > (1554) CHO0014 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0724 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -0.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -1.3590 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (1555) 1555 > (1555) Bromo methylacetate > (1555) 96-32-2 > (1555) CHO0015 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.8680 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -1.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -1.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 M END > (1556) 1556 > (1556) Ethyl-4-oxovalerate > (1556) 539-88-8 > (1556) CHO0016 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 -2.4766 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 -1.6999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1822 -0.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -2.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -1.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 -1.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 3 6 1 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 12 13 1 0 0 0 0 5 12 1 0 0 0 0 M END > (1557) 1557 > (1557) Ethyl 3,3-diethoxypropanoate > (1557) 10601-80-6 > (1557) CHO0017 $$$$ -ISIS- 01071015322D 3 2 0 0 0 0 0 0 0 0999 V2000 -0.4831 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.8960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -1.8960 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (1558) 1558 > (1558) Bromochloromethane > (1558) 74-97-5 > (1558) CHO0018 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 0.1850 -0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 -1.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -0.8133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9850 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -2.0561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 M END > (1559) 1559 > (1559) L-tryptophan > (1559) 73-22-3 > (1559) CHO0019 $$$$ -ISIS- 01071015322D 10 8 0 0 0 0 0 0 0 0999 V2000 -0.5950 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -1.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -1.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6271 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -0.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.9433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > (1560) 1560 > (1560) L-alanine ethyl ester hydrochloride > (1560) 115-59-9 > (1560) CHO0020 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1561) 1561 > (1561) CHO0021 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 2.8520 -2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -1.5856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0881 -1.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -2.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 -2.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -3.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -2.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 M END > (1562) 1562 > (1562) Citric acid > (1562) 77-92-9 > (1562) CHO0022 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.0686 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 0.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 -0.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -0.5884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 M END > (1563) 1563 > (1563) Ethyl chloroformate > (1563) 541-41-3 > (1563) CHO0023 $$$$ -ISIS- 01071015322D 9 7 0 0 0 0 0 0 0 0999 V2000 0.5652 -0.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 -0.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (1564) 1564 > (1564) Amino guanidine bicarbonate > (1564) 2582-30-1 > (1564) CHO0024 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.3236 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > (1565) 1565 > (1565) Allyl bromide > (1565) 106-95-6 > (1565) CHO0025 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.3063 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 1.1116 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 6 11 1 0 0 0 0 M END > (1566) 1566 > (1566) 5-Bromo-1-indanone > (1566) 34598-49-7 > (1566) CHO0026 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0061 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 1.1019 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > (1567) 1567 > (1567) Ethyl bromopyruvate > (1567) 70-23-5 > (1567) CHO0027 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 2.0548 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 0.2311 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 5 1 0 0 0 0 M END > (1568) 1568 > (1568) 2-Bromoethyl acetate > (1568) 927-68-4 > (1568) CHO0028 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4455 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.6868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3871 0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 0.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 0.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 1.2979 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (1569) 1569 > (1569) 2-Bromomalonaldehyde > (1569) 2065-75-0 > (1569) CHO0029 $$$$ -ISIS- 01071015322D 16 15 0 0 0 0 0 0 0 0999 V2000 3.8212 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.8092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5990 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 1.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 1.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 1.1620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4201 0.5509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 1.5148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.7730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 8 11 1 0 0 0 0 M END > (1570) 1570 > (1570) H-Lys(Tfa)-OH > (1570) 10009-20-8 > (1570) CHO0030 $$$$ -ISIS- 01071015322D 25 24 0 0 0 0 0 0 0 0999 V2000 2.3113 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -0.5892 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5473 -0.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -1.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -1.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -2.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 -1.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -3.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -2.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -2.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 14 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 18 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 22 1 0 0 0 0 M END > (1571) 1571 > (1571) Tributyl citrate > (1571) 77-94-1 > (1571) CHO0031 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.0018 1.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 2.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 1 5 1 0 0 0 0 M END > (1572) 1572 > (1572) Guanidine thiocyanate > (1572) 593-84-0 > (1572) CHO0032 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.8032 1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 1.1019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7448 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 1.1019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6664 0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 1.7130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3720 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (1573) 1573 > (1573) 2-Deoxy-D-glucose > (1573) 154-17-6 > (1573) CHO0033 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.4405 0.7894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0877 1.4005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6179 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 1 0 0 0 1 8 1 6 0 0 0 M END > (1574) 1574 > (1574) (1S,2S)-(+)-1,2-Diaminocyclohexane > (1574) 21436-03-3 > (1574) CHO0034 $$$$ -ISIS- 01071015322D 12 10 0 0 0 0 0 0 0 0999 V2000 -0.5464 1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 0.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 0.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6757 1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 0.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 1.2882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 0.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -1.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 2 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1575) 1575 > (1575) L-Asparagine monohydrate > (1575) 5794-13-8 > (1575) CHO0035 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.4910 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 0.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 0.8449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4910 0.2339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1382 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 2.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (1576) 1576 > (1576) L-(+)-Isoleucine > (1576) 73-32-5 > (1576) CHO0036 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 5.1093 -2.9442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4621 -2.3332 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1093 -1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -3.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -2.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1577) 1577 > (1577) N,N-Dimethylformamide dimethyl acetal > (1577) 4637-24-5 > (1577) CHO0037 > (1577) UN1993 > (1577) 3 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 3.3125 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 -0.5427 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0904 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 M END > (1578) 1578 > (1578) Ethyl 2-methylacetoacetate > (1578) 609-14-3 > (1578) CHO0038 $$$$ -ISIS- 01071015322D 14 12 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 0.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 0.1463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7221 -0.2065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7221 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -0.2065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0749 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 1.9103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 8 9 1 0 0 0 0 13 14 1 0 0 0 0 M END > (1579) 1579 > (1579) L-Valine tert butyl ester hydrochloride > (1579) 13518-40-6 > (1579) CHO0039 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1812 0.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 0.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1580) 1580 > (1580) Hydroxyurea > (1580) 127-07-1 > (1580) CHO0040 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 2.1952 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 2.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 1.3939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9731 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.3939 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 0.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 1.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (1581) 1581 > (1581) H-Cys(Me)-OH > (1581) 1187-84-4 > (1581) CHO0041 $$$$ -ISIS- 01071015322D 8 6 0 0 0 0 0 0 0 0999 V2000 5.2802 -2.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -4.1186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -3.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -2.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -1.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -1.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (1582) 1582 > (1582) Guanidine carbonate > (1582) 593-85-1 > (1582) CHO0042 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9327 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 5 7 2 0 0 0 0 M END > (1583) 1583 > (1583) Glutaraldehyde > (1583) 111-30-8 > (1583) CHO0043 $$$$ -ISIS- 01071015322D 4 4 0 0 0 0 0 0 0 0999 V2000 4.6403 -2.6729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 -2.6729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9569 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 -3.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 M END > (1584) 1584 > (1584) Cyclopropylamine > (1584) 765-30-0 > (1584) CHO0044 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 3.2450 -0.7821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6340 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -0.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -1.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 4 1 0 0 0 0 M END > (1585) 1585 > (1585) Cyclopropanecarboxylic acid > (1585) 1759-53-1 > (1585) CHO0045 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 1.4230 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 0.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 0.9326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 2 4 1 0 0 0 0 M END > (1586) 1586 > (1586) Chloro-acetonitrile > (1586) 107-14-2 > (1586) CHO0046 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4380 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 1.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 1.0637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3177 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 1.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 0.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (1587) 1587 > (1587) L-(-)-proline > (1587) 147-85-3 > (1587) CHO0047 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0995 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 0.1353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0995 -0.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 0.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 M END > (1588) 1588 > (1588) (S)-(+)-mandelic acid > (1588) 17199-29-0 > (1588) CHO0048 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.9977 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -3.2536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9977 -3.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4089 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -3.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4089 -3.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -2.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4089 -1.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (1589) 1589 > (1589) (R)-(-)-2-mandelic acid > (1589) 611-71-2 > (1589) CHO0049 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.1683 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -1.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -1.2569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8155 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 3 5 1 0 0 0 0 M END > (1590) 1590 > (1590) (R)-(-)-2-phenylglycinol > (1590) 56613-80-0 > (1590) CHO0050 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 1.3965 -2.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -2.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7855 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -2.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 -2.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 1 0 0 0 1 5 1 0 0 0 0 M END > (1591) 1591 > (1591) (S)-(+)-1-amino-2-propanol > (1591) 2799-17-9 > (1591) CHO0051 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5909 -1.9922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0202 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -2.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -1.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 M END > (1592) 1592 > (1592) Methyl cyclopropanecarboxylate > (1592) 2868-37-3 > (1592) CHO0052 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.9552 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -0.6238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3615 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.2348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1593) 1593 > (1593) Cyclopropanecarbonyl chloride > (1593) 4023-34-1 > (1593) CHO0053 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 1.6069 -0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -0.1241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2902 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 M END > (1594) 1594 > (1594) 1-Cyclopropyl-ethanone > (1594) 765-43-5 > (1594) CHO0054 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 2.2192 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -0.3966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0897 -0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.0438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4279 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 0.1742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8119 0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 8 1 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 M END > (1595) 1595 > (1595) D-camphoric acid > (1595) 124-83-4 > (1595) CHO0055 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.6588 0.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 0.8067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0468 1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.8067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4580 1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 0.1957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1052 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.1957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5164 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (1596) 1596 > (1596) N-methylglucamine > (1596) 6284-40-8 > (1596) CHO0056 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.0815 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 0.1761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1746 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 0.1761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1597) 1597 > (1597) 3-Cyclopentyl-propionyl chloride > (1597) 104-97-2 > (1597) CHO0057 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 4.4976 -1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.8160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8143 -2.8160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.5216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -2.8160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -1.7576 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1598) 1598 > (1598) 2-Bromo-3,3,3-trifluoro-1-propene > (1598) 1514-82-5 > (1598) CHO0058 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0563 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 M END > (1599) 1599 > (1599) Methacryloyl chloride > (1599) 920-46-7 > (1599) CHO0059 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 0.6986 1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 1.2146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6986 0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 1.2146 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (1600) 1600 > (1600) 2-Bromopropane > (1600) 75-26-3 > (1600) CHO0060 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.4558 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 0.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 3 0 0 0 0 M END > (1601) 1601 > (1601) Propionitrile > (1601) 107-12-0 > (1601) CHO0061 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7751 1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 1.5320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0453 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.3027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5905 0.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 1.8190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1278 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.5320 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0334 0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 2.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 1.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 9 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1602) 1602 > (1602) L-(-)-10-Camphorsulfonyl chloride > (1602) 39262-22-1 > (1602) CHO0062 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.1406 0.3630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1406 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -0.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 0.3630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 1.0686 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.3630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -0.3426 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1603) 1603 > (1603) 3-Bromo-1,1,1-trifluoroacetone > (1603) 431-35-6 > (1603) CHO0063 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0623 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -0.1682 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -1.5794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1604) 1604 > (1604) Adipoyl dichloride > (1604) 111-50-2 > (1604) CHO0064 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1605) 1605 > (1605) DBDMH > (1605) 77-48-5 > (1605) CHO0065 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 1.3252 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -2.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -2.1764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1606) 1606 > (1606) 1,3-Dibromopropane > (1606) 109-64-8 > (1606) CHO0066 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 1.8376 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.7523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2265 -0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -1.1051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (1607) 1607 > (1607) 2-Amino-1-propanal > (1607) 6168-72-5 > (1607) CHO0067 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8984 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -1.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -0.9856 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7316 -0.6328 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.3237 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 3 0 0 0 0 2 5 1 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > (1608) 1608 > (1608) Ethyl isocyanoacetate > (1608) 2999-46-4 > (1608) CHO0068 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 0.6259 -0.1262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9787 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -0.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 1 3 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1609) 1609 > (1609) Dimethoxy ethane > (1609) 94158-44-8 > (1609) CHO0069 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.7012 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -0.5827 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > (1610) 1610 > (1610) 4-Bromo-but-1-ene > (1610) 5162-44-7 > (1610) CHO0070 $$$$ -ISIS- 01071015322D 14 12 0 0 0 0 0 0 0 0999 V2000 0.6500 -0.5686 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.2972 -1.1797 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.0556 -1.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -1.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -2.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 12 1 0 0 0 0 2 11 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (1611) 1611 > (1611) Sodium triacetoxy borohydride > (1611) 56553-60-7 > (1611) CHO0071 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 1.2196 0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2196 -0.4264 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 0.9848 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1612) 1612 > (1612) Carbon tetrabromide > (1612) 558-13-4 > (1612) CHO0072 $$$$ -ISIS- 01071015322D 5 5 0 0 0 0 0 0 0 0999 V2000 1.8014 -0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -0.2533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7652 0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -0.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -0.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1613) 1613 > (1613) R-Glycidol > (1613) 57044-25-4 > (1613) CHO0073 $$$$ -ISIS- 01071015322D 4 4 0 0 0 0 0 0 0 0999 V2000 1.0596 0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6707 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (1614) 1614 > (1614) Bromocyclopropane > (1614) 4333-56-6 > (1614) CHO0074 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 2.7132 -0.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -0.3954 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 0.1754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3243 -0.5147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9743 -0.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -0.5421 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -1.1129 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3632 -0.4228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3078 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -1.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 M END > (1615) 1615 > (1615) Bis(pinacolato)diboron > (1615) 73183-34-3 > (1615) CHO0075 $$$$ -ISIS- 01071015322D 5 5 0 0 0 0 0 0 0 0999 V2000 1.2097 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -0.4073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1736 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1616) 1616 > (1616) (S)-Glycidol > (1616) 60456-23-7 > (1616) CHO0076 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 0.2747 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.7549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5457 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 -0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 0.5256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0909 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 1.0419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6281 1.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 0.7549 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5330 0.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 1.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 9 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1617) 1617 > (1617) D,L-Camphor sulphonic acid > (1617) 5872-08-2 > (1617) CHO0077 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 1.8931 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (1618) 1618 > (1618) L-Maleic Acid > (1618) 97-67-6 > (1618) CHO0078 $$$$ -ISIS- 01071015322D 22 21 0 0 0 0 0 0 0 0999 V2000 0.7402 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 0.4697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0930 -0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 1.0808 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0347 -0.4476 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.6709 -0.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 -0.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 0.4697 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.2168 1.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -0.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 0.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 1.3870 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.1166 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 1.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 2 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 13 15 1 0 0 0 0 2 11 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 19 21 1 0 0 0 0 2 17 1 0 0 0 0 M CHG 1 4 -1 M END > (1619) 1619 > (1619) Triethylphosphonoacetate > (1619) 867-13-0 > (1619) CHO0079 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0613 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 0.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 0.6896 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > (1620) 1620 > (1620) Ethyl-4-bromobutyrate > (1620) 2969-81-5 > (1620) CHO0080 $$$$ -ISIS- 01071015322D 8 6 0 0 0 0 0 0 0 0999 V2000 2.3577 0.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 -0.2678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 0.0850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -0.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 -0.2678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8774 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 3 5 1 0 0 0 0 M END > (1621) 1621 > (1621) t-Butylhydrazine.HCl > (1621) 7400-27-3 > (1621) CHO0081 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 1.5386 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -0.9687 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4802 -1.5798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2254 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 -0.3577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2254 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > (1622) 1622 > (1622) Tropinone > (1622) 532-24-1 > (1622) CHO0082 $$$$ -ISIS- 01071015322D 18 20 0 0 0 0 0 0 0 0999 V2000 0.9117 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 1 16 2 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 M END > (1623) 1623 > (1623) 1,4-Dihydroxy-anthraquinone > (1623) 81-64-1 > (1623) CHO0083 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.3920 -0.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 1.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -0.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 7 1 0 0 0 0 M END > (1624) 1624 > (1624) Squaric acid > (1624) 2892-51-5 > (1624) CHO0084 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 0.2886 1.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 0.9082 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (1625) 1625 > (1625) 2-Bromopropene > (1625) 557-93-7 > (1625) CHOZ0001 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.1714 1.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1714 1.1319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5342 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 0.4263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 1.1319 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 0.5209 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 2.1903 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1626) 1626 > (1626) 1,3-Dibromo-2,2-bis-bromomethyl propane > (1626) 3229-00-3 > (1626) CHOZ0002 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -1.7340 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 0.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 1.3755 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 0.3827 2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 5 1 0 0 0 0 M END > (1627) 1627 > (1627) 3-Trimethylsilylpropynal > (1627) 2975-46-4 > (1627) CHOZ0003 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 -2.0461 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 1.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 3 0 0 0 0 2 5 1 0 0 0 0 M END > (1628) 1628 > (1628) Cyanoacetic acid > (1628) 372-09-8 > (1628) CHOZ0004 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4749 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 0.3116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4165 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.3116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 0.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1629) 1629 > (1629) 2-Amino-4-(ethylthio)butanoic acid > (1629) 67-21-0 > (1629) CHOZ0005 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9153 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 0.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 0.4979 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 3 0 0 0 0 6 8 1 0 0 0 0 M END > (1630) 1630 > (1630) 6-Bromohexanenitrile > (1630) 6621-59-6 > (1630) CHOZ0006 $$$$ -ISIS- 01071015322D 27 31 0 0 0 0 0 0 0 0999 V2000 -3.0522 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.1542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6142 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 -0.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0584 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 0.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -1.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 1 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 2 0 0 0 0 18 26 1 1 0 0 0 18 25 1 6 0 0 0 25 27 1 0 0 0 0 M END > (1631) 1631 > (1631) 10-Hydroxycamptothecin > (1631) 19685-09-7 > (1631) API001 $$$$ -ISIS- 01071015322D 29 33 0 0 0 0 0 0 0 0999 V2000 -2.0251 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -0.4237 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6413 -1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -1.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0855 -1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -0.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 -0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 0.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 1 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 2 0 0 0 0 18 26 1 1 0 0 0 18 25 1 6 0 0 0 25 27 1 0 0 0 0 10 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > (1632) 1632 > (1632) 7-Ethyl-10-hydroxycamptothecin > (1632) 86639-52-3 > (1632) API002 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5016 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -0.7509 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1633) 1633 > (1633) 2-(4-Bromophenyl)ethanol > (1633) 4654-39-1 > (1633) CHB62941 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.1009 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1634) 1634 > (1634) 4-Chlorobenzenethiol > (1634) 106-54-7 > (1634) CHB78211 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3255 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -0.5485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1635) 1635 > (1635) 2-Acetylpyridine > (1635) 1122-62-9 > (1635) CHH00331 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4283 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -1.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -1.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1636) 1636 > (1636) 3-Acetylpyridine > (1636) 350-03-8 > (1636) CHH00341 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.2637 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -0.0226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 0.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1637) 1637 > (1637) 2-Thiophenecarboxaldehyde > (1637) 98-03-3 > (1637) CHH17531 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.2637 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -0.0226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 0.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1638) 1638 > (1638) 2-Acetylthiophene > (1638) 88-15-3 > (1638) CHH17541 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.4878 -0.4308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 M END > (1639) 1639 > (1639) 4-Methylindole > (1639) 16096-32-5 > (1639) CHH15400 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7140 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -2.0449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -1.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8344 -0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -1.1212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5054 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -0.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -2.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 -0.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 5 9 1 1 0 0 0 M END > (1640) 1640 > (1640) Trans-4-hydroxy-L-proline > (1640) 51-35-4 > (1640) CHO0085 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 3.4129 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -0.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -0.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -1.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 -1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1641) 1641 > (1641) Methyl-4-methoxyacetoacetate > (1641) 41051-15-4 > (1641) CHO0086 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.8840 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.4223 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 3 1 0 0 0 0 M END > (1642) 1642 > (1642) Trimethylsilylacetylene > (1642) 1066-54-2 > (1642) CHO0087 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 1.0839 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -0.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1643) 1643 > (1643) Tetrahydropyran > (1643) 142-68-7 > (1643) CHH21000 > (1643) 3271 > (1643) 3 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -1.0903 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 4 6 1 0 0 0 0 M END > (1644) 1644 > (1644) Mercaptoacetic acid ethyl ester > (1644) 623-51-8 > (1644) CHO0088 > (1644) 1228 > (1644) 3 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6772 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -1.5613 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2051 -0.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -2.1723 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9716 -2.1723 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1645) 1645 > (1645) 4-Nitrophenylethyl bromide > (1645) 5339-26-4 > (1645) CHB00381 > (1645) none > (1645) none $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.7356 -3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -2.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -3.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -3.5785 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -3.5785 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1646) 1646 > (1646) 2,6-Dibromopyridine > (1646) 626-05-1 > (1646) CHH00351 > (1646) UN2811 > (1646) 6.1 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 4.3125 -1.8825 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.3125 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.4713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -1.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 -1.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1647) 1647 > (1647) Trimethyl silane cyanide > (1647) 7677-24-9 > (1647) CHO0090 > (1647) 3273 > (1647) 3 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1648) 1648 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2693 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -1.8368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2693 -2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -0.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -2.4478 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 9 12 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1649) 1649 > (1649) 2-((4-Bromomethyl)phenyl)propanic acid > (1649) 111128-12-2 > (1649) CHB15471 > (1649) none > (1649) none $$$$ -ISIS- 01071015322D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0327 -4.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -4.6837 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6036 -3.9786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0751 -3.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -4.8766 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -4.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.7358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0834 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -1.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -1.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -5.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 9 1 0 0 0 0 3 8 1 6 0 0 0 6 21 1 0 0 0 0 M END > (1650) 1650 > (1650) (R)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole > (1650) 112022-83-0 > (1650) CHH21100 > (1650) 1294 > (1650) 3 $$$$ -ISIS- 01071015322D 21 24 0 0 0 0 0 0 0 0999 V2000 1.9965 -2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -2.5295 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6327 -1.8244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9540 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -2.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -2.7225 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -1.5816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1126 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -3.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 9 1 0 0 0 0 6 21 1 0 0 0 0 3 8 1 1 0 0 0 M END > (1651) 1651 > (1651) (S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole > (1651) 112022-81-8 > (1651) CHH21200 > (1651) 1294 > (1651) 3 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 4.4421 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -2.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 M END > (1652) 1652 > (1652) Tetrahydrothiophen-3-one > (1652) 1003-04-9 > (1652) CHH17551 > (1652) none > (1652) none $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9588 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -2.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -2.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -1.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1653) 1653 > (1653) 2-Acetylbenzoic acid > (1653) 577-56-0 > (1653) CHB38281 > (1653) none > (1653) none $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 4.2421 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -1.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -0.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 -2.1440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 0.1423 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1654) 1654 > (1654) 2-Bromo-5-chlorobenzoic acid > (1654) 21739-93-5 > (1654) CHB38831 > (1654) none > (1654) none $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9558 -1.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -1.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -1.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -0.7039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1655) 1655 > (1655) 2-Chlorobenzoic Acid > (1655) 118-91-2 > (1655) CHB38841 > (1655) none > (1655) none $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 3.4191 0.9615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4807 -0.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 0.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4055 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -0.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9712 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 -0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 0.3899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7691 -0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 1 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1656) 1656 > (1656) Boc-Trans-4-Hydroxy-L-Prolinol > (1656) 61478-26-0 > (1656) CHH21300 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 4.2531 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 -1.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -3.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 -2.4755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3962 -2.8055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9678 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -3.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 -2.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 -1.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -2.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 M END > (1657) 1657 > (1657) L-(+)-Tartaric acid > (1657) 87-69-4 > (1657) CHO0091 > (1657) none > (1657) none $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.7008 0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 1.6094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1658) 1658 > (1658) 3-Fluoro-2-hydroxypyridine > (1658) 1547-29-1 > (1658) CHHZ03400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5161 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 1.0537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (1659) 1659 > (1659) 2-Fluoro-4-hydroxyphenylacetic acid > (1659) 68886-07-7 > (1659) CHB15481 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.6606 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 1.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1660) 1660 > (1660) 3-Benzyloxy-4-methoxybenzaldehyde > (1660) 6346-05-0 > (1660) CHB18921 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.6127 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -1.2221 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3573 -1.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -0.6505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9527 -0.0789 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (1661) 1661 > (1661) 2-Fluoro-4-nitrobenzoic acid > (1661) 403-24-7 > (1661) CHB38851 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8875 -0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.3163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8575 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.2552 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5475 0.8268 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1662) 1662 > (1662) 2-Fluoro-4-nitrobenzaldehyde > (1662) 157701-72-9 > (1662) CHB18931 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5326 -0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -0.6950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8426 -1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -0.1234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5326 0.4482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 2 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1663) 1663 > (1663) 2-Fluoro-4-nitrotoluene > (1663) 1427-07-2 > (1663) CHB54311 > (1663) 2811 > (1663) 6 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 2.5191 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 0.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 0.7833 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.3323 1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 4 1 0 0 0 0 M END > (1664) 1664 > (1664) 2-(Trimethylsilyl) ethanol > (1664) 2916-68-9 > (1664) CHO0092 > (1664) UN1987 > (1664) 3 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 0.8165 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (1665) 1665 > (1665) 1,7-Heptanediol > (1665) 629-30-1 > (1665) CHO0093 > (1665) none > (1665) none $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 4.5271 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 0.0637 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -0.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 0.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -1.0794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 1.2069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1666) 1666 > (1666) 3,5-Dichlorophenylboronic acid > (1666) 67492-50-6 > (1666) CBC00800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9871 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 0.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 1.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 0.0756 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 2.3619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1667) 1667 > (1667) 2-Amino-6-bromobenzoic acid > (1667) 20776-48-1 > (1667) CHB38861 > (1667) none > (1667) none $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.3565 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 0.6386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -0.5045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1668) 1668 > (1668) 3,4-Dichloropyridine > (1668) 55934-00-4 > (1668) CHH00361 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 4.2958 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 -0.8384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -0.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 -1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -1.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 3 0 0 0 0 2 8 1 0 0 0 0 M END > (1669) 1669 > (1669) 3-Cyano-2-hydroxypyridine > (1669) 20577-27-9 > (1669) CHH00371 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4146 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 0.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 1.4075 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 1.4075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1670) 1670 > (1670) 2-Chloro-5-iodopyridine > (1670) 69045-79-0 > (1670) CHH00381 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 4.0662 -0.1114 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.0662 0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -0.1114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -0.7714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7262 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 1 15 1 0 0 0 0 M END > (1671) 1671 > (1671) Tert-Butylchlorodiphenylsilane > (1671) 58479-61-1 > (1671) CHB86251 > (1671) UN2987 > (1671) 8 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 5.6362 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 1.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1672) 1672 > (1672) 1,2,4-Benzenetriol > (1672) 533-73-3 > (1672) CHB83421 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.4526 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -0.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 0.6966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 1.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -1.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 12 13 1 0 0 0 0 5 12 1 0 0 0 0 14 15 1 0 0 0 0 4 14 1 0 0 0 0 M END > (1673) 1673 > (1673) 3,4,5-Trimethoxybenzoyl chloride > (1673) 4521-61-3 > (1673) CHB48781 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 0.7722 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 M END > (1674) 1674 > (1674) 5-Aminotetralin > (1674) 2217-41-6 > (1674) CHB86261 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1675) 1675 > (1675) Tianeptine > (1675) 30123-17-2 > (1675) CHO0094 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 1.7703 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -0.2570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 1.4386 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 0.2770 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1676) 1676 > (1676) 2,3-Dibromothiophene > (1676) 3140-93-0 > (1676) CHH17561 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 7.3265 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6565 -0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3165 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6465 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3165 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6565 -1.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 -1.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1677) 1677 > (1677) 2-Aminopyrimidine > (1677) 109-12-6 > (1677) CHH06011 > (1677) none > (1677) none $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 5.9752 -1.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6452 -2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -1.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9852 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 -1.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -1.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -2.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (1678) 1678 > (1678) Dimethyl 1,4-Cyclohexanedicarboxylate > (1678) 94-60-0 > (1678) CHO0095 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8351 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 0.5530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7914 -0.0186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 1.1245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 0.2230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -0.4370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1679) 1679 > (1679) 1-Bromo-4-(trifluoromethoxy)benzene > (1679) 407-14-7 > (1679) CHB54321 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5831 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -1.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -0.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1680) 1680 > (1680) 2,4-Dimethoxybenzyl Alcohol > (1680) 7314-44-5 > (1680) CHB62951 > (1680) none > (1680) none $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.7839 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -0.2768 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7198 -0.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 0.3376 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9122 -0.2768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 0.9519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1681) 1681 > (1681) 3,4-Difluoro nitrobenzene > (1681) 369-34-6 > (1681) CHB54331 > (1681) 2810 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.6115 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.0597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 1.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 0.6741 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1682) 1682 > (1682) 3-Bromo-4-aminopyridine > (1682) 13534-98-0 > (1682) CHH00391 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 0.0135 0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 1.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 M END > (1683) 1683 > (1683) 6-Hydroxyindole > (1683) 2380-86-1 > (1683) CHH14011 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.5006 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 0.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -0.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -0.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (1684) 1684 > (1684) 5-Bromo-2-pyrimidinone > (1684) 38353-06-9 > (1684) CHH06021 $$$$ -ISIS- 01071015322D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7976 -2.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -2.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 17 18 1 0 0 0 0 4 17 1 0 0 0 0 M END > (1685) 1685 > (1685) 3,4-Dibenzyloxybenzaldehyde > (1685) 5447-02-9 > (1685) CHB18941 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0736 -2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -2.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -2.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -3.4475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -3.4475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.9900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -0.9900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -2.2188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1686) 1686 > (1686) 2,3,5,6-Tetrafluorothiophenol > (1686) 769-40-4 > (1686) CHB78221 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.9510 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 0.8841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -0.3446 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -1.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1687) 1687 > (1687) 2-Bromo-3-fluorophenol > (1687) 443-81-2 > (1687) CHB83431 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.6412 0.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -1.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -0.7280 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 3 8 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1688) 1688 > (1688) 4-Bromo-2-cyanoaniline > (1688) 39263-32-6 > (1688) CHB79191 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7340 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -0.4686 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -0.4686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1689) 1689 > (1689) 2-Chloro-5-fluoropyridine > (1689) 31301-51-6 > (1689) CHH00411 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 6.5451 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 1.3256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 1.9142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7743 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 0.7369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2247 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9044 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 0.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1690) 1690 > (1690) 2,6-Di-tert-butyl-4-methylpyridine > (1690) 38222-83-2 > (1690) CHH00421 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9849 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -0.0472 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6256 -0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 0.5414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0044 1.1300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 -1.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1691) 1691 > (1691) 2-Amino-5-chloro-3-nitropyridine > (1691) 5409-39-2 > (1691) CHH00431 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8860 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 0.0486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5266 0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -0.5400 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5461 1.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1692) 1692 > (1692) 4-Hydroxy-3-nitropyridine > (1692) 5435-54-1 > (1692) CHH00441 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.8868 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -1.6229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.0343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -1.0343 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1693) 1693 > (1693) 2-Bromo-5-fluoropyridine > (1693) 41404-58-4 > (1693) CHH00451 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0398 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.5383 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1694) 1694 > (1694) 2-Bromo-4-pyridinecarboxylic acid > (1694) 66572-56-3 > (1694) CHH00461 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.7656 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 -1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 0.3225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -0.8547 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1695) 1695 > (1695) 2-Bromo-3-aminopyridine > (1695) 39856-58-1 > (1695) CHH00471 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 0.1991 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 0.6240 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 0.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1696) 1696 > (1696) 2-Amino-5-iodopyridine > (1696) 20511-12-0 > (1696) CHH00481 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3871 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -0.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 1.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 2 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1697) 1697 > (1697) 2-Amino-3-pyridinecarboxaldehyde > (1697) 7521-41-7 > (1697) CHH00491 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 4.0723 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -1.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 -2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -3.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -2.9205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (1698) 1698 > (1698) 4-Chloro salicylic acid > (1698) 5106-98-9 > (1698) CHB39151 > (1698) none > (1698) none $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -1.4483 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -1.8811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8861 -0.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -0.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -1.8811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -2.5303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.8811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1699) 1699 > (1699) Trifluoroacetic acid > (1699) 76-05-1 > (1699) CHO0112 > (1699) UN2966 > (1699) 8 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.4013 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1700) 1700 > (1700) 1,4-Diaminobenzene > (1700) 106-50-3 > (1700) CHB79591 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3117 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -0.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1701) 1701 > (1701) 3-Butylpyridine > (1701) 539-32-2 > (1701) CHH00511 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2497 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -1.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.1176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6118 -1.6798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -0.5553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.4422 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -1.1176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1702) 1702 > (1702) 2-Fluoro-6-trifluoromethylpyridine > (1702) 94239-04-0 > (1702) CHH00521 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2632 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 0.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -0.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 0.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (1703) 1703 > (1703) Methyl 6-aminonicotinate > (1703) 36052-24-1 > (1703) CHH00531 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 4.4891 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 -2.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -3.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -3.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -2.9237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -2.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -3.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -1.7992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (1704) 1704 > (1704) Methyl 2-aminopyridine-4-carboxylate > (1704) 6937-03-7 > (1704) CHH00541 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.3494 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -0.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -0.6571 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0771 -0.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -1.2193 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9986 -0.6571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1705) 1705 > (1705) 2-Chloro-5-nitro-6-methylpyridine > (1705) 22280-60-0 > (1705) CHH00551 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 2.0720 -1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -1.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -1.9923 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1706) 1706 > (1706) 2-Bromo-6-methylpyridine > (1706) 5315-25-3 > (1706) CHH00561 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3211 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -0.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 0.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.1238 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1707) 1707 > (1707) 6-Bromonicotinic acid > (1707) 6311-35-9 > (1707) CHH00571 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7490 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -2.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1708) 1708 > (1708) 5-Hydroxynicotinic acid > (1708) 27828-71-3 > (1708) CHH00581 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2030 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -1.4389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -0.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.8121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 0.4415 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1709) 1709 > (1709) 5,6-Dichloronicotinic acid > (1709) 41667-95-2 > (1709) CHHZ03500 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0020 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 1.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 0.7191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4495 1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 0.0923 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3639 1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 2.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -0.5345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1710) 1710 > (1710) 5-Chloro-2-cyano-3-nitropyridine > (1710) 181123-11-5 > (1710) CHH00591 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.8273 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -0.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.5903 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.5903 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1711) 1711 > (1711) 5-Bromo-2-iodopyridine > (1711) 223463-13-6 > (1711) CHH00611 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4662 1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 0.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 1.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 1.1528 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1712) 1712 > (1712) 5-Bromo-2-ethoxypyridine > (1712) 55849-30-4 > (1712) CHH00621 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2432 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -0.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 0.6237 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 1 7 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1713) 1713 > (1713) 5-Bromo-2-cyanopyridine > (1713) 97483-77-7 > (1713) CHH00631 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.7174 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -1.5985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 0.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1714) 1714 > (1714) 4-Amino-3-methylpyridine > (1714) 1990-90-5 > (1714) CHH00641 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 3.1173 -1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -2.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -1.4012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -2.8487 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1715) 1715 > (1715) 3-Bromo-5-fluoropyridine > (1715) 407-20-5 > (1715) CHH00651 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.8791 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -0.1592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.1592 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 1.0943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 1 7 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1716) 1716 > (1716) 3,5-Dichloro-2-cyanopyridine > (1716) 85331-33-5 > (1716) CHH00661 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9320 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -0.3730 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -1.8205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -1.8205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1717) 1717 > (1717) 3,5-Dichloro-2-bromopyridine > (1717) 14482-51-0 > (1717) CHH00671 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0912 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 1.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 1.6008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 0.1533 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 0.1533 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1718) 1718 > (1718) 3,5-Dibromo-2-chloropyridine > (1718) 40360-47-2 > (1718) CHH00681 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2528 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 0.3415 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8827 -0.3704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 1.0533 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 0.3415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 0.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1719) 1719 > (1719) 2-Hydroxy-5-trifluoromethylpyridine > (1719) 33252-63-0 > (1719) CHH00691 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2158 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 0.5977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 2.0214 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.5977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 0.5977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1720) 1720 > (1720) 2,6-Dichloro-3-iodopyridine > (1720) 148493-37-2 > (1720) CHH00711 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4590 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 1.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 0.5048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.5048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 1.9285 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1721) 1721 > (1721) 2,3,5-Tribromopyridine > (1721) 75806-85-8 > (1721) CHH00721 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4592 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 1.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 1.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 2.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1722) 1722 > (1722) 6-Hydroxy-2-pyridine carboxylic acid > (1722) 19621-92-2 > (1722) 19621-92-2 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.6348 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 0.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.2939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5671 -1.0057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 0.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -0.2939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1723) 1723 > (1723) 2-Hydroxy-3-trifluoromethylpyridine > (1723) 22245-83-6 > (1723) CHH00751 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.2610 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 0.8232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 2.6726 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 1.4397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1724) 1724 > (1724) 2-Fluoro-3-iodopyridine > (1724) 113975-22-7 > (1724) CHH00761 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3650 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1725) 1725 > (1725) 2-Amino-6-methylpyridine > (1725) 1824-81-3 > (1725) CHH00771 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1857 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 -0.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1726) 1726 > (1726) 3-Amino-4-methylpyridine > (1726) 3430-27-1 > (1726) CHH00781 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3595 -1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 -1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -0.7218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -1.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -0.1053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1727) 1727 > (1727) 2-Fluoronicotinic acid > (1727) 393-55-5 > (1727) CHH02000 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.9737 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -1.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 0.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -1.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 0.8009 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1728) 1728 > (1728) 5-Bromonicotinic acid > (1728) 20826-04-4 > (1728) CHH02100 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.8346 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 0.4375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9240 0.4375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0190 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 6 1 7 -1 M END > (1729) 1729 > (1729) 4-Cyanopyridine-N-oxide > (1729) 14906-59-3 > (1729) CHH03900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9059 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 0.5280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1730) 1730 > (1730) 2-Chloro-3,5-dimethylphenol > (1730) 5538-41-0 > (1730) CHB83451 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2517 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 0.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 1.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 0.2305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1731) 1731 > (1731) 4,5-Dimethyl-1H-pyrimidine-2-thione > (1731) 64942-98-9 > (1731) CHH06031 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 4.9079 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -2.0137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 -3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -3.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -3.8940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -1.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -2.6405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1732) 1732 > (1732) 2-Amino-4,6-dichloropyrimidine > (1732) 56-05-3 > (1732) CHH07400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.6572 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -0.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 0.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 0.0029 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1240 -0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.6297 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2097 -1.2507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 0.0029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1733) 1733 > (1733) 2,4-Dichloro-5-nitro-6-methylpyrimidine > (1733) 13162-26-0 > (1733) CHH08600 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0689 0.6037 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0689 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 1.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 1.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1734) 1734 > (1734) 1-(Ethoxycarbonylmethyl)piperazine > (1734) 40004-08-8 > (1734) CHH08921 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 5.7576 -3.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 -2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 -3.8131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -2.5595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 -3.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -3.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -3.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -3.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -2.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1735) 1735 > (1735) 2-Pyrazinecarboxylic acid > (1735) 98-97-5 > (1735) CHH10600 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.5886 -0.3768 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0140 0.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1736) 1736 > (1736) N-Methylpyrazole > (1736) 930-36-9 > (1736) CHH11000 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 5.7952 -2.7900 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8709 -2.0702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -3.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 4 6 2 0 0 0 0 1 10 1 0 0 0 0 M END > (1737) 1737 > (1737) 1-Hydroxybenzotriazole > (1737) 2592-95-2 > (1737) CHH13900 $$$$ -ISIS- 01071015322D 12 10 0 0 0 0 0 0 0 0999 V2000 4.3224 -0.7787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -0.1519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1738) 1738 > (1738) Piperidin-4-one HCl H2O > (1738) 40064-34-4 > (1738) CHH15511 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4245 0.4374 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7864 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -0.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1739) 1739 > (1739) 1-Acetyl-4-piperidone > (1739) 32161-06-1 > (1739) CHH15521 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9086 0.0434 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.5354 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 0.7672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2826 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -0.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -0.3149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1742 0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 0.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 1 M SMT 1 Boc M SBV 1 1 -0.6300 0.3600 M END > (1740) 1740 > (1740) 2-(Aminomethyl)-1-N-Boc-piperidine > (1740) 177911-87-4 > (1740) CHH15700 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.8910 0.8396 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5523 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 1.4122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5523 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 1.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -0.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 0.2687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3756 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 1 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 8 13 1 0 0 0 0 G 13 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 -0.3300 0.5700 M END > (1741) 1741 > (1741) (S)-3-Amino-1-N-Boc-piperidine > (1741) 625471-18-3 > (1741) CHH15800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1693 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 1.4939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1612 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 2.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 2.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > (1742) 1742 > (1742) Ethyl nipecotate > (1742) 5006-62-2 > (1742) CHH15900 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0424 -0.6449 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6375 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -1.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 0.5480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1743) 1743 > (1743) 1-(Chloroacetyl)pyrrolidine > (1743) 20266-00-6 > (1743) CHH16400 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 3.4574 -0.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -1.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -1.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 0.2510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9531 0.2510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 0.2510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 0.9398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -2.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 11 1 0 0 0 0 4 15 1 0 0 0 0 M END > (1744) 1744 > (1744) 4-Hydroxy-8-(trifluoromethyl)quinoline > (1744) 23779-96-6 > (1744) CHH16800 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1745) 1745 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5322 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -1.1464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.8663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1746) 1746 > (1746) 2-Chloromethylthiophene > (1746) 765-50-4 > (1746) CHH17571 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5295 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -0.6663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -0.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -1.1062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -0.4770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1747) 1747 > (1747) 5-Nitrothiophene-2-carboxylic acid > (1747) 6317-37-9 > (1747) CHH17581 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.8552 2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 2.0935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 2.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1748) 1748 > (1748) 3-Thiophenecarboxylic acid > (1748) 88-13-1 > (1748) CHH17591 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 5.7287 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -3.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 -2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -1.9780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -3.3071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.3071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -1.9780 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1749) 1749 > (1749) 2,3,5-Trichloropyridine > (1749) 16063-70-0 > (1749) CHH00791 > (1749) UN2811 > (1749) 8 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3428 1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 0.5606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 0.5606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 1.8897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1750) 1750 > (1750) 5,6-Dichloronicotinic acid ethyl ester > (1750) 401566-69-6 > (1750) CHHZ03600 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 4.5509 -0.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.3051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -0.3051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -1.6342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1751) 1751 > (1751) 5,6-Dichloro-3-pyridinemethanol > (1751) 54127-30-9 > (1751) CHHZ03700 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2766 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -2.0118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -0.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -2.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1752) 1752 > (1752) 6-Hydroxynicotinic acid > (1752) 5006-66-6 > (1752) CHH00811 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4974 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -1.4111 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -2.0130 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8449 0.3946 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1753) 1753 > (1753) 2-Nitrobenzyl bromide > (1753) 3958-60-9 > (1753) CHB00211 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.4818 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 0.2825 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -4.2193 0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 1.4862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 1.4862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -0.9213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.9213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 M END > (1754) 1754 > (1754) 2,3,5,6-Tetrochloro-4-(methylsulfonyl)pyridine > (1754) 13108-52-6 > (1754) CHH00821 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 5.7109 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 -2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 -3.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -3.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 2 0 0 0 0 M END > (1755) 1755 > (1755) 1,3-Cyclohexandione > (1755) 504-02-9 > (1755) CHO0101 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2261 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 0.8468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.2140 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2352 0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.4187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0526 0.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 1.4795 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1756) 1756 > (1756) 2,6-Dichloro-3-nitropyridine > (1756) 16013-85-7 > (1756) CHH00831 $$$$ -ISIS- 01071015322D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.1446 1.9315 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 0.6660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7793 1.2987 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0486 0.0332 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > (1757) 1757 > (1757) 2-Mercaptopyridine-N-oxide Sodium > (1757) 3811-73-2 > (1757) CHH00841 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4178 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -2.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -2.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (1758) 1758 > (1758) Tropolone > (1758) 533-75-5 > (1758) CHO0102 $$$$ -ISIS- 01071015322D 13 15 0 0 0 0 0 0 0 0999 V2000 -0.4634 -0.2718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3520 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.0520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3141 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -0.2718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8021 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 0.8241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4634 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.6371 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (1759) 1759 > (1759) 1-Bromo-3,5-dimethyladamantane > (1759) 941-37-7 > (1759) CHO0103 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -2.5172 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -0.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1553 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (1760) 1760 > (1760) 1,1-Cyclopropyldimethanol > (1760) 39590-81-3 > (1760) CHO0105 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 2.6189 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 1.1405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9101 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 0.4099 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1761) 1761 > (1761) 1-Chloro-6,6-dimethyl-2-hepten-4-yne > (1761) 126764-17-8 > (1761) CHO0106 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 4.3210 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 -2.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -2.6736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4170 -2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 -2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 3 1 0 0 0 0 M END > (1762) 1762 > (1762) Cyclohexylmethanol > (1762) 100-49-2 > (1762) CHO0108 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.7471 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 1.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 9 10 1 0 0 0 0 2 9 1 0 0 0 0 11 12 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1763) 1763 > (1763) 1,2,4-Trimethoxybenzene > (1763) 135-77-3 > (1763) CHB86311 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.0910 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 1.2479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4290 1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 1.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 4 7 1 0 0 0 0 1 13 1 0 0 0 0 M END > (1764) 1764 > (1764) 4-Cyclohexylphenol > (1764) 1131-60-8 > (1764) CHB83461 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 3.6974 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 -0.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 0.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1765) 1765 > (1765) 2-Methoxypyridine > (1765) 1628-89-3 > (1765) CHH00851 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -3.6936 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 0.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1766) 1766 > (1766) 2-Ethoxypyridine > (1766) 14529-53-4 > (1766) CHH00861 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.6171 0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 0.9362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1767) 1767 > (1767) 2-Methylthiopyridine > (1767) 18438-38-5 > (1767) CHH00871 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 4.9287 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -3.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 -3.2644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1768) 1768 > (1768) 2-Ethylpyridine > (1768) 100-71-0 > (1768) CHH00881 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9976 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -0.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1770) 1770 > (1770) 2-Butylpyridine > (1770) 5058-19-5 > (1770) CHH00911 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3067 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 1.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1771) 1771 > (1771) 2-Pentylpyridine > (1771) 2294-76-0 > (1771) CHH00921 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.0301 0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 0.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1772) 1772 > (1772) 2-Amino-5-methylpyridine > (1772) 1603-41-4 > (1772) CHH00931 > (1772) UN2811 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.8454 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 0.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 0.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 1.4337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -1.0604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1773) 1773 > (1773) 3,5-Dichloro-4-hydroxypyridine > (1773) 17228-70-5 > (1773) CHH00941 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1774) 1774 > (1774) Diflubenzuron > (1774) 35367-38-5 > (1774) CHO0109 $$$$ -ISIS- 01071015322D 11 9 0 0 0 0 0 0 0 0999 V2000 -1.1692 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 1.1949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0652 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 1.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 1.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -0.3985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (1775) 1775 > (1775) L-Ornithine hydrochloride > (1775) 3184-13-2 > (1775) CHO0110 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 4.5663 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 1 4 1 0 0 0 0 M END > (1776) 1776 > (1776) Propargyl alcohol > (1776) 107-19-7 > (1776) CHO0111 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.5525 2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1777) 1777 > (1777) 2-Hydroxy-3-methylbenzaldehyde > (1777) 824-42-0 > (1777) CHB18781 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4219 1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 2.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 3.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 3 0 0 0 0 3 10 1 0 0 0 0 M END > (1778) 1778 > (1778) 2-Cyanobenzoic Acid > (1778) 3839-22-3 > (1778) CHB39161 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1779) 1779 > (1779) 535-80-8 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4776 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 2.5104 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1780) 1780 > (1780) 3-Chlorobenzoic Acid > (1780) 535-80-8 > (1780) CHB38891 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7914 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 1.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 1.0228 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4164 0.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 1.3414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (1781) 1781 > (1781) 3-Nitrobenzoic Acid > (1781) 121-92-6 > (1781) CHB39051 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.7891 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 0.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1782) 1782 > (1782) 5-Hydroxy-2-methylpyridine > (1782) 1121-78-4 > (1782) CHHZ03800 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6578 -0.2129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3391 0.3391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2982 0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -0.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 0.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 1 0 0 0 2 8 1 6 0 0 0 M END > (1783) 1783 > (1783) (1R,2R)-Cyclohexane-1,2-diamine > (1783) 20439-47-8 > (1783) CHO0113 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7030 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 2.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 1.4950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9337 2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.9430 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0656 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1784) 1784 > (1784) 2-Methoxy-5-nitropyridine > (1784) 5467-69-6 > (1784) CHH00961 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.3005 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 0.8033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -0.1527 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -0.1527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1785) 1785 > (1785) 4-Amino-2-bromopyridine > (1785) 7598-35-8 > (1785) CHH00951 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0011 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 1.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.5449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2090 0.2262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 1.0968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -0.0071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 1.8196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 0.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 1 12 1 0 0 0 0 M END > (1786) 1786 > (1786) 4-Chloro-3-(trifluoromethyl)phenyl isocyanate > (1786) 327-78-6 > (1786) CHB68321 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.8478 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 1.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 1.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 13 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 10 16 1 0 0 0 0 M END > (1787) 1787 > (1787) 4,4'-Biphenyldicarboxylic acid > (1787) 787-70-2 > (1787) CHB39171 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5600 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -0.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5161 -1.1832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 0.0916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 -0.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 0.5582 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1788) 1788 > (1788) 2-Bromo-3-trifluoromethylpyridine > (1788) 175205-82-0 > (1788) CHH00971 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.5566 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -0.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 0.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1789) 1789 > (1789) 2,6-Dimethyl-4-hydroxypyridine > (1789) 13603-44-6 > (1789) CHH00981 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.6834 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 -0.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 1.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1790) 1790 > (1790) 2'-Hydroxyacetophenone > (1790) 118-93-4 > (1790) CHB71391 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1545 0.1636 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5362 -0.2352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5362 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 13 14 1 0 0 0 0 11 13 1 0 0 0 0 1 11 1 0 0 0 0 17 18 1 0 0 0 0 16 17 1 0 0 0 0 2 16 1 0 0 0 0 M END > (1791) 1791 > (1791) 2-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline > (1791) 16357-59-8 > (1791) CHH16511 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2134 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 -0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 0.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -0.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.7223 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 1.5292 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.5292 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1792) 1792 > (1792) 2,3,5-Triiodobenzoic Acid > (1792) 88-82-4 > (1792) CHB39181 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3208 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 2.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 2.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 2.1212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1793) 1793 > (1793) 2-Amino-5-chloromethylpyrimidine > (1793) 120747-86-6 > (1793) CHH06041 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9202 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -0.0050 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.5702 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -0.6549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 0.6450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 2.5949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (1794) 1794 > (1794) 4-Bromo-2-chlorobenzenesulphonyl chloride > (1794) 351003-52-6 > (1794) CHB66341 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7559 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 0.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 8 1 0 0 0 0 5 10 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 8 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 3 0 0 0 0 G 8 6 CHO G 10 5 CN M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 4 M SMT 1 CHO M SBV 1 4 0.0000 -0.6500 M SAL 2 2 10 11 M SBL 2 1 5 M SMT 2 CN M SBV 2 5 -0.5700 -0.3200 M END > (1795) 1795 > (1795) 2-Cyano-6-fluorobenzaldehyde > (1795) 887266-95-7 > (1795) CHB18961 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.7852 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 3.3577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.2319 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 1.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 2.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1796) 1796 > (1796) 2-Amino-4-bromo-6-fluorophenol > (1796) CHB18961 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9357 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 0.6845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0142 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 0.6845 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1797) 1797 > (1797) 4-tert-Butyl-phenyl boronic acid > (1797) 123324-71-0 > (1797) CBC00900 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.6463 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 1.8784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 0.7526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1798) 1798 > (1798) 2-Fluorothiophenol > (1798) 2557-78-0 > (1798) CHB78231 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.5505 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 0.3426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 0.9055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1799) 1799 > (1799) 2-Mercaptopyridine > (1799) 2637-34-5 > (1799) CHH00991 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -3.3223 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 0.5414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1800) 1800 > (1800) 2-Mercapto-6-methylpyridine > (1800) 18368-57-5 > (1800) CHH01011 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.5998 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 0.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 0.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.8866 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 M END > (1801) 1801 > (1801) Ethyl 4-chloroacetoacetate > (1801) 638-07-3 > (1801) CHO0114 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3513 0.6573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0263 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 1.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 1 5 1 0 0 0 0 M END > (1802) 1802 > (1802) 1-(5-Ethylpyridin-2-yl)ethane-1,2-diol > (1802) 646519-83-7 > (1802) CHH01021 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1992 1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 2.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.3059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 1.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1803) 1803 > (1803) 3-Methyl-2-thiophenecarboxaldehyde > (1803) 5834-16-2 > (1803) CHH17611 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.5276 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 1.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 0.6306 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.7590 0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 0.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.7663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (1804) 1804 > (1804) 4-Chloro-3-sulfamoyl benzoic acid > (1804) 1205-30-7 > (1804) CHB39191 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.3442 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 1.0695 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 3.4889 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 2.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1805) 1805 > (1805) 1,3,5-Tribromobenzene > (1805) 626-39-1 > (1805) CHB54351 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5816 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 0.9161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 2.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 2.8732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 0.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 10 16 1 0 0 0 0 2 8 1 0 0 0 0 1 17 1 0 0 0 0 M END > (1806) 1806 > (1806) 2-Amino-3-o-chlorobenzoyl-5-ethylthiophene > (1806) 50508-60-6 > (1806) CHH17621 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.9194 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 -1.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -1.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1807) 1807 > (1807) 3-Fluorophenol > (1807) 370-20-3 > (1807) CHB83481 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7406 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 0.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 4 13 1 0 0 0 0 M END > (1808) 1808 > (1808) 4-Bromobiphenyl > (1808) 92-66-0 > (1808) CHB86321 $$$$ -ISIS- 01071015322D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.1185 1.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 1 2 1 0 0 0 0 M END > (1809) 1809 > (1809) Propargylamine > (1809) 2450-71-7 > (1809) CHO0115 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9513 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 2.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1810) 1810 > (1810) 4-(2-Methoxyethyl)phenol > (1810) 56718-71-9 > (1810) CHB83491 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.2914 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 0.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > (1811) 1811 > (1811) Acetamidomethanol > (1811) 625-51-4 > (1811) CHO0116 $$$$ -ISIS- 01071015322D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.3510 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 1.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 1.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1338 1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 0.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 1.7565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7015 1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 1.3820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7397 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 18 30 1 0 0 0 0 17 18 1 0 0 0 0 14 16 1 0 0 0 0 2 14 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 9 31 1 0 0 0 0 M END > (1812) 1812 > (1812) Fmoc-Tyr(tBu)-OH > (1812) 71989-38-3 > (1812) CHO0117 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.3733 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 0.2682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.6651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1813) 1813 > (1813) 2-Bromo-6-fluoronaphthalene > (1813) 324-41-4 > (1813) CHB86331 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.6377 2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 1.1724 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1814) 1814 > (1814) 2-Amino-6-bromonaphthalene > (1814) 7499-66-3 > (1814) CHB86341 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.0596 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -0.0613 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0356 -0.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 0.5436 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4088 1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -0.0613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -1.2710 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1815) 1815 > (1815) 1,2,3-Trichloro-5-nitrobenzene > (1815) 20098-48-0 > (1815) CHB86351 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 1.1603 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 2.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 2.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 2.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1816) 1816 > (1816) 4-Phenoxybenzoic acid > (1816) 2215-77-2 > (1816) CHB39211 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9891 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 1.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 2.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 1.0174 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1817) 1817 > (1817) 5-Bromo-2-chloroanisol > (1817) 16817-43-9 > (1817) CHB86361 $$$$ -ISIS- 01071015322D 5 5 0 0 0 0 0 0 0 0999 V2000 -3.6326 0.4048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 0.4048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0737 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 M END > (1818) 1818 > (1818) Epichlorohydrin > (1818) 106-89-8 > (1818) CHO0118 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -3.7378 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 0.8828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 1.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 M END > (1819) 1819 > (1819) 3-Acetylthiophene > (1819) 1468-83-3 > (1819) CHH17631 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7606 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 2.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 1.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1820) 1820 > (1820) 3,5-Dimethylthiophenol > (1820) 38360-81-5 > (1820) CHB78241 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1330 1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 1.6845 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 2.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 1.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1821) 1821 > (1821) 4-Methoxybenzeneboronic acid > (1821) 5720-07-0 > (1821) CBC01000 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1822) 1822 > (1822) CBZ-Glu(OtBu)-OH > (1822) 3886-08-6 > (1822) CHO0119 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8424 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.7007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -0.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -0.0958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1823) 1823 > (1823) 2-Bromo-5-fluoropyrimidine > (1823) 947533-45-1 > (1823) CHH06051 $$$$ -ISIS- 01071015322D 15 14 0 0 0 0 0 0 0 0999 V2000 -2.2814 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 0.6238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8863 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -0.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 0.6238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4669 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 0.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 9 14 1 0 0 0 0 1 13 1 0 0 0 0 M END > (1824) 1824 > (1824) 2-Ethylbutyric anhydride > (1824) 54502-37-3 > (1824) CHO0120 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 1.3982 -2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -3.3762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9508 -2.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -2.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -3.3762 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -4.0143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -3.3762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1825) 1825 > (1825) Chlorodifluoroacetic acid > (1825) 76-04-0 > (1825) CHO0121 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.3849 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 0.0169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1826) 1826 > (1826) 1-Chloro naphthalene > (1826) 90-13-1 > (1826) CHB86371 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3467 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 0.2874 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2182 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 0.8400 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3467 1.3926 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 2 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (1827) 1827 > (1827) 2-Bromo-4'-nitroacetophenone > (1827) 99-81-0 > (1827) CHB71411 $$$$ -ISIS- 01071015322D 5 4 0 0 0 0 0 0 0 0999 V2000 -5.4524 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 0.1490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 2 0 0 0 0 1 3 1 0 0 0 0 M END > (1828) 1828 > (1828) Ethyl isocyanate > (1828) 109-90-0 > (1828) CHO0122 > (1828) 3.2 $$$$ -ISIS- 01071015322D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.2315 -0.9527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2315 -0.4747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8472 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -0.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9097 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 8 1 0 0 0 0 M END > (1829) 1829 > (1829) 5-Norbornene-2-carboxylic acid > (1829) 120-74-1 > (1829) CHO0123 > (1829) 3265 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -3.8844 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 0.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 0.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (1830) 1830 > (1830) 1,5-Pentanediamine > (1830) 462-94-2 > (1830) CHO0124 $$$$ -ISIS- 01071015322D 22 24 0 0 0 0 0 0 0 0999 V2000 3.8158 -0.1562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8158 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 1.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 18 19 1 0 0 0 0 15 18 1 0 0 0 0 8 20 1 0 0 0 0 6 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > (1831) 1831 > (1831) Hesperetin > (1831) 520-33-2 > (1831) CHH21400 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 5.2394 -3.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -3.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -3.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -3.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -3.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -3.7442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1832) 1832 > (1832) 2-Methoxyphenylhydrazine hydrochloride > (1832) 6971-45-5 > (1832) CHB86381 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.2465 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 0.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1833) 1833 > (1833) 2-Bromopyrazine > (1833) 56423-63-3 > (1833) CHH10211 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3529 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 2.7941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 1.6889 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > (1834) 1834 > (1834) 4-Bromo-2-fluorobiphenyl > (1834) 41604-19-7 > (1834) CHB54361 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2076 1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 0.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1835) 1835 > (1835) 2,4-Dihydroxybenzaldehyde > (1835) 95-01-2 > (1835) CHB18971 $$$$ -ISIS- 01071015322D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.2094 2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 1.5201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 3.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 1.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 3.5449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 17 1 0 0 0 0 6 16 1 0 0 0 0 3 20 1 0 0 0 0 M END > (1836) 1836 > (1836) 1-Chloro-4-propoxy-9H-thioxanthen-9-one > (1836) 142770-42-1 > (1836) CHH21500 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1837) 1837 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.9829 0.3887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 0.0926 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (1838) 1838 > (1838) 4-Bromothiazole > (1838) 34259-99-9 > (1838) CHH17200 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -2.1746 2.3462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 1.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 2.0502 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 1.4061 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (1839) 1839 > (1839) 2,4-Dibromothiazole > (1839) 4175-77-3 > (1839) CHH17300 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 1.1102 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 M END > (1840) 1840 > (1840) 2-Phenylpyridine > (1840) 1008-89-5 > (1840) CHH01031 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 3.0098 2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 3.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 2.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9843 2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 2.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 2.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 1.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 2.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 1.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 2.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 M END > (1841) 1841 > (1841) L-Arginine > (1841) 74-79-3 > (1841) CHO0125 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.1284 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 0.4948 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 1.0076 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9441 1.5204 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1842) 1842 > (1842) 3-Chloro-4-nitrotoluene > (1842) 38939-88-7 > (1842) CHB86391 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.5008 2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 3.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 3.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 2.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 3.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1843) 1843 > (1843) 4-Hydroxybenzyl alcohol > (1843) 623-05-2 > (1843) CHB63011 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0118 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.6708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.7951 1.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 2.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 1.3748 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 1.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 1.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1844) 1844 > (1844) 3-Carboxylbenzenesulfonyl chloride > (1844) 4025-64-3 > (1844) CHB39221 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.3662 2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 1.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 2.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 1.3787 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (1845) 1845 > (1845) 5-Iodo-2-Methylbenzoic Acid > (1845) 54811-38-0 > (1845) CHB39231 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.5271 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 -0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 -1.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 -0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 0.8084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -1.5601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 M END > (1846) 1846 > (1846) 2,5-Difluorobenzophenone > (1846) 85068-36-6 > (1846) CHB86411 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 6.2504 -2.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 -2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 -3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 -2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -2.8988 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5858 -3.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -2.3860 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4740 -1.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 -3.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 13 14 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1847) 1847 > (1847) 2,5-Dimethoxy-4-nitroaniline > (1847) 6313-37-7 > (1847) CHB79621 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.8892 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 0.9293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 1.9548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1848) 1848 > (1848) 3-Fluoro-4-hydroxybenzonitrile > (1848) 405-04-9 > (1848) CHB27571 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8761 1.4489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 0.4758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 0.4758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 1.7733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > (1849) 1849 > (1849) 5-Fluoro cytosine > (1849) 2022-85-7 > (1849) CHH06061 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.3055 1.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 2.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 1.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 2.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 4 6 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1850) 1850 > (1850) 3-Amino-4-cyanopyrazole > (1850) 16617-46-2 > (1850) CHH11100 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.5133 0.8241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1808 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 1.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1851) 1851 > (1851) 1,4-Cyclohexanedion monoethylene acetal > (1851) 4746-97-8 > (1851) CHH21600 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.6149 -0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -0.8907 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -0.8907 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 0.2936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1852) 1852 > (1852) 3,4-Dichlorophenylboronic Acid > (1852) 151169-75-4 > (1852) CBC04400 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.3999 -1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -1.6844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0313 -1.0007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -2.0263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -0.6588 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1853) 1853 > (1853) 4-(Difluoromethoxy)iodobenzene > (1853) 128140-82-9 > (1853) CHB86421 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6487 0.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -0.1865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9042 -0.5284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 0.4973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 8 1 0 0 0 0 M END > (1854) 1854 > (1854) 4-(Difluoromethoxy)aniline > (1854) 22236-10-8 > (1854) CHB79631 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.7326 2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 2.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -0.2616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (1855) 1855 > (1855) 3-Fluorophthalic acid > (1855) 1583-67-1 > (1855) CHB39241 $$$$ -ISIS- 01071015322D 9 10 0 0 0 0 0 0 0 0999 V2000 -4.4674 1.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 0.4979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -0.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 4 6 1 0 0 0 0 M END > (1856) 1856 > (1856) 2,1,3-Benzothiadiazole > (1856) 273-13-2 > (1856) CHH17400 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9059 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -0.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 0.5622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1857) 1857 > (1857) 2,6-Dimethyl-4-methoxybenzylchloride > (1857) 54757-00-5 > (1857) CHB00411 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4551 0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 0.2497 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1858) 1858 > (1858) 2,6-Dimethyl-4-methoxybenzyl bromide > (1858) 61000-22-4 > (1858) CHB00421 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9062 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 2.3674 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1565 2.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 2.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 2.9595 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.5909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5900 1.2747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 0.5909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -0.0928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 1 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1859) 1859 > (1859) 2-Trifluoromethylbenzylsulfonyl chloride > (1859) 85952-32-5 > (1859) CHB66351 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.0220 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -1.0330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1860) 1860 > (1860) 1-(Bromomethyl)naphthalene > (1860) 3163-27-7 > (1860) CHB86271 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9993 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 2.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 0.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 2.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 1.0366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0260 0.4445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 0.6947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 1.6288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 4 15 1 0 0 0 0 M END > (1861) 1861 > (1861) 3-(Trifluoromethyl)benzophenone > (1861) 728-81-4 > (1861) CHB86431 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7319 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 0.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -0.4024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5073 -0.7442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 -0.9945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -0.0605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 3 15 1 0 0 0 0 M END > (1862) 1862 > (1862) 2-(Trifluoromethyl)benzophenone > (1862) 727-99-1 > (1862) CHB86441 $$$$ -ISIS- 01071015322D 22 23 0 0 0 0 0 0 0 0999 V2000 2.2638 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -2.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -0.5795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9072 -0.9214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -0.2376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 0.0126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -0.5795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2126 -1.2633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.5795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 0.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 11 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 4 19 1 0 0 0 0 M END > (1863) 1863 > (1863) 3,3'-Bis(trifluoromethyl)benzophenone > (1863) 1868-00-4 > (1863) CHB86451 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8563 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -0.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 0.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3429 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5368 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 0.9350 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4888 1.5272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -0.8414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (1864) 1864 > (1864) 4,6-Dichloro-5-nitropyrimidine > (1864) 4316-93-2 > (1864) CHH06071 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.7722 0.7479 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4303 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.7479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 0.7479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4559 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1865) 1865 > (1865) N-tert-Butyl Piperazine > (1865) 38216-72-7 > (1865) CHH08931 $$$$ -ISIS- 01071015322D 21 21 0 0 0 0 0 0 0 0999 V2000 1.2211 -0.0778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8133 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.7616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8133 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 0.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 0.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 1.2897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 1 11 1 0 0 0 0 18 19 1 0 0 0 0 10 18 1 0 0 0 0 20 21 1 0 0 0 0 M END > (1866) 1866 > (1866) Ethyl N-benzyl-3-piperidone-4-carboxylate hydrochloride > (1866) 52763-21-0 > (1866) CHH15531 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 5.1326 1.6361 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5405 1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 3.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 1.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 1.9780 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 2 0 0 0 0 11 16 1 0 0 0 0 1 7 1 0 0 0 0 17 18 1 0 0 0 0 M END > (1867) 1867 > (1867) 1-(Naphthalen-1-yl)piperazine hydrochloride > (1867) 104113-71-5 > (1867) CHH08941 $$$$ -ISIS- 01071015322D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.2294 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 2.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 0.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 0.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -0.9806 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.1378 -0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -1.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 9 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 13 14 1 0 0 0 0 M END > (1868) 1868 > (1868) Ethyl 3-aminobenzoate methanesulfonic acid salt > (1868) 886-86-2 > (1868) CHB86461 $$$$ -ISIS- 01071015322D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7622 1.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 2.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 2.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 3.1178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 M END > (1869) 1869 > (1869) 5-Fluorooxindole > (1869) 56341-41-4 > (1869) CHH14021 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1870) 1870 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -1.2439 0.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 0.8438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4487 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 2 4 1 0 0 0 0 M END > (1871) 1871 > (1871) tert-Butyl nitrite > (1871) 540-80-7 > (1871) CHO0127 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -2.7286 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -0.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -1.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (1872) 1872 > (1872) 3,3-Dimethylacrylic acid > (1872) 541-47-9 > (1872) CHO0128 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.3257 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 1.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 2.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 1.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -0.3375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6105 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -0.8965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 13 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (1873) 1873 > (1873) 5-Nitro-1,3-benzenedicarboxylic acid > (1873) 618-88-2 > (1873) CHB39251 $$$$ -ISIS- 01071015322D 7 6 0 0 0 0 0 0 0 0999 V2000 -4.1960 1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.3988 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.3988 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1874) 1874 > (1874) 1,5-Dichloropentane > (1874) 628-76-2 > (1874) CHO0129 $$$$ -ISIS- 01071015322D 1 0 0 0 0 0 0 0 0 0999 V2000 -2.5195 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 A 1 CH3-(CH2)21-OH M END > (1875) 1875 > (1875) 1-Docosanol > (1875) 661-19-8 > (1875) CHO0130 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.6750 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 3 6 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 M END > (1876) 1876 > (1876) Ethyl 3-ethoxypropionate > (1876) 763-69-9 > (1876) CHO0131 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8125 -1.5618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3591 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -2.1930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 M END > (1877) 1877 > (1877) Bromodiphenylmethane > (1877) 7796-74-9 > (1877) CHB86471 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6430 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.1218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9586 -0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 0.1218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2742 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 6 1 1 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (1878) 1878 > (1878) (S)-2,2-Dimethyl-1,3-dioxolane-4-methanol > (1878) 22323-82-6 > (1878) CHH21700 $$$$ -ISIS- 01071015322D 6 5 0 0 0 0 0 0 0 0999 V2000 -2.7404 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.5097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7404 -0.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 1.0563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 M CHG 1 6 -1 M END > (1879) 1879 > (1879) L-Lactate > (1879) 27871-49-4 > (1879) CHO0132 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.9846 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 1.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 -1.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 1 11 2 0 0 0 0 6 12 1 0 0 0 0 M END > (1880) 1880 > (1880) 5-Hydroxy-1-tetralone > (1880) 28315-93-7 > (1880) CHB86481 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.4716 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 0.4325 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (1881) 1881 > (1881) 4-Iodothiaanisole > (1881) 35371-03-0 > (1881) CHB86491 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -3.1902 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 1.1749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1882) 1882 > (1882) 2-Chloro-4-hydroxybenzaldehyde > (1882) 56962-11-9 > (1882) CHB18981 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.8346 0.2205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3813 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 0.2205 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.2035 0.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 0.2205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 1 4 1 0 0 0 0 M END > (1883) 1883 > (1883) Cyclopropanesulfonyl chloride > (1883) 139631-62-2 > (1883) CHO0133 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -4.2254 0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 1.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 0.1004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 0.1004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (1884) 1884 > (1884) 5-Chlorovaleroyl chloride > (1884) 1575-61-7 > (1884) CHO0134 $$$$ -ISIS- 01071015322D 18 18 0 0 0 0 0 0 0 0999 V2000 1.4694 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -0.4613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4694 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -1.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 2 8 1 0 0 0 0 7 18 1 0 0 0 0 M END > (1885) 1885 > (1885) N-Carbobenzoxy-L-serine methyl ester > (1885) 1676-81-9 > (1885) CHO0135 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1886) 1886 > (1886) Potassium oxonate > (1886) 2207-75-2 > (1886) CHH21800 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1823 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 -0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 0.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (1887) 1887 > (1887) 4-Amino-3-hydroxybenzoic acid > (1887) 2374-03-0 > (1887) CHB39261 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1191 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 1.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.6950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0884 0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 1.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 0.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 0.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 M END > (1888) 1888 > (1888) L-Theanine > (1888) 3081-61-6 > (1888) CHO0136 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2056 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 0.1059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1889) 1889 > (1889) 3-Chloro-4-methylbenzaldehyde > (1889) 3411-03-8 > (1889) CHB18991 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.1067 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -1.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -1.9931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -1.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (1890) 1890 > (1890) 4-Amino-2-chloropyrimidine > (1890) 7461-50-9 > (1890) CHH06081 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6685 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1891) 1891 > (1891) 4-Amino-2,5-dimethylphenol > (1891) 3096-71-7 > (1891) CHB83511 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3580 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 0.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 1.3983 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -1.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1892) 1892 > (1892) 4,6-Dichloro-5-pyrimidinecarbaldehyde > (1892) 5305-40-8 > (1892) CHH06091 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5749 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 0.2691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5092 -0.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 0.8708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5329 1.4724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 2 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1893) 1893 > (1893) 2-Fluoro-3-nitrotoluene > (1893) 437-86-5 > (1893) CHB86511 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8952 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 0.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -0.5355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1469 -1.2303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.1592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.5355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 0.6678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (1894) 1894 > (1894) 2-Chloro-3-trifluoromethylpyridine > (1894) 65753-47-1 > (1894) CHH01041 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9587 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 0.8787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 M END > (1895) 1895 > (1895) 2-Chloroacetophenone > (1895) 532-27-4 > (1895) CHB71421 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4287 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 0.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 1.4841 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.3208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3502 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 -0.9225 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6555 2.0858 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3082 2.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 2.0858 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 4 10 1 12 -1 13 1 15 -1 M END > (1896) 1896 > (1896) 3,5-Dinitrobenzoyl chloride > (1896) 99-33-2 > (1896) CHB48791 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.3931 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -0.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 1.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -0.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 3 6 1 0 0 0 0 M END > (1897) 1897 > (1897) 3-(4-Hydroxyphenyl)propanoic acid > (1897) 501-97-3 > (1897) CHB86521 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.2164 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 0.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 0.0938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1898) 1898 > (1898) 4-Aminothiophenol > (1898) 1193-02-8 > (1898) CHB78251 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3550 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 0.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -0.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.4998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 0.8897 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (1899) 1899 > (1899) 2-Bromo-5-chlorophenylacetic acid > (1899) 81682-38-4 > (1899) CHB15491 $$$$ -ISIS- 01071015322D 7 7 0 0 0 0 0 0 0 0999 V2000 0.2151 -0.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 0.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 M END > (1900) 1900 > (1900) 1,4-Diazepane > (1900) 505-66-8 > (1900) CHH21900 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.5036 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 2.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1901) 1901 > (1901) 3'-Aminoacetophenone > (1901) 99-03-6 > (1901) CHB71431 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1127 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.8697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 M END > (1902) 1902 > (1902) 2-Chlorobenzaldehyde > (1902) 89-98-5 > (1902) CHB19011 $$$$ -ISIS- 01071015322D 8 7 0 0 0 0 0 0 0 0999 V2000 -2.2188 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 0.5856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6093 0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 1.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 1.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 0.2338 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (1903) 1903 > (1903) Methyl-2-bromobutyrate > (1903) 3196-15-4 > (1903) CHO0137 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.5237 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 2.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 1.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 0.7725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 2.1799 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1904) 1904 > (1904) 2-Bromo-5-chlorobenzaldehyde > (1904) 174265-12-4 > (1904) CHB19021 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8875 1.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 1.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 0.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 0.7340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5199 0.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 1.3434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5357 1.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 9 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1905) 1905 > (1905) 2-Amino-3-nitro-6-methoxypyridine > (1905) 73896-36-3 > (1905) CHH01051 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3911 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -1.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -1.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -0.8014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 0.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 M END > (1906) 1906 > (1906) 2-Methoxybenzonitrile > (1906) 6609-56-9 > (1906) CHB27581 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7928 0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 0.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1907) 1907 > (1907) 3-Methoxybenzonitrile > (1907) 1527-89-5 > (1907) CHB27591 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9046 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 1.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 0.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 1.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.8380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (1908) 1908 > (1908) 5-Amino-2-chlorobenzoic acid > (1908) 89-54-3 > (1908) CHB39271 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3179 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 1.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -0.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 -0.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -0.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 12 13 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1909) 1909 > (1909) 2,3-Dimethoxybenzoic acid > (1909) 1521-38-6 > (1909) CHB39281 $$$$ -ISIS- 01071015322D 10 9 0 0 0 0 0 0 0 0999 V2000 2.1578 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -1.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -1.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 0.0270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 0.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.5811 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > (1910) 1910 > (1910) 2-Chloromethylpyridine hydrochloride > (1910) 6959-47-3 > (1910) CHH01061 > (1910) 3261 > (1910) 8 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8299 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -0.2383 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -0.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -0.2383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 0.8698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1911) 1911 > (1911) 3-Chloro-4-fluorobenzeneboronic acid > (1911) 144432-85-9 > (1911) CBC04500 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1591 -0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 0.4235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 0.4235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -0.1306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1912) 1912 > (1912) 2-Chloro-5-(chloromethyl)pyridine > (1912) 70258-18-3 > (1912) CHH01071 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.5810 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 0.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 0.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 0.2611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5093 0.8152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.2930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -0.0588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -0.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 10 1 0 0 0 0 3 15 1 0 0 0 0 M END > (1913) 1913 > (1913) 2-Amino-5-(trifluoromethoxy)benzoic acid > (1913) 83265-56-9 > (1913) CHB39291 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5239 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 0.7960 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -0.4835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -0.4835 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1914) 1914 > (1914) 4-Bromo-2-fluoro-1-iodobenzene > (1914) 105931-73-5 > (1914) CHB54381 $$$$ -ISIS- 01071015322D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.0969 -1.8704 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7963 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -0.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 -1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -1.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -1.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 3 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 7 8 1 0 0 0 0 1 6 1 0 0 0 0 10 11 1 0 0 0 0 12 13 3 0 0 0 0 11 12 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1915) 1915 > (1915) Tris-(2-cyanoethyl)-phosphine > (1915) 4023-53-4 > (1915) CHO0138 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3319 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -1.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -2.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -1.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -2.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 7 13 1 0 0 0 0 M END > (1916) 1916 > (1916) 3,4-Dimethoxyphenylacetic acid > (1916) 93-40-3 > (1916) CHB15511 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9348 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.3176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 2.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 1.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > (1917) 1917 > (1917) Ethyl pyridine-2-acetate > (1917) 2739-98-2 > (1917) CHH01081 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0473 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 0.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 1.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 1.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 1.4956 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1918) 1918 > (1918) 2-Pyridineacetic acid hydrochloride > (1918) 16179-97-8 > (1918) CHH01091 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.7361 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -0.0539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 0.4668 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1919) 1919 > (1919) 2-Bromo-3-methylpyridine > (1919) 3430-17-9 > (1919) CHH01111 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0868 2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 1.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 M END > (1920) 1920 > (1920) 4'-Ethoxyacetophenone > (1920) 1676-39-7 > (1920) CHB71441 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7885 0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 0.4501 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (1921) 1921 > (1921) 3-Methoxybenzoyl chloride > (1921) 1711-05-3 > (1921) CHB48811 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0815 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 0.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1922) 1922 > (1922) 2,4-Dimethoxybenzoyl chloride > (1922) 39828-35-8 > (1922) CHB48821 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8195 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 1.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 2.3275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1923) 1923 > (1923) 4-Methoxyphenylacetyl chloride > (1923) 4693-91-8 > (1923) CHB48831 $$$$ -ISIS- 01071015322D 6 6 0 0 0 0 0 0 0 0999 V2000 0.5601 1.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 1.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0117 2.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (1924) 1924 > (1924) 3-Aminopyrrolidine > (1924) 79286-79-6 > (1924) CHH16000 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9203 1.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 1.4427 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0316 2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 2.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 1.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 1.4427 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4147 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 7 1 0 0 0 0 3 6 1 0 0 0 0 M END > (1925) 1925 > (1925) 3-(Boc-amino)pyrrolidine > (1925) 99724-19-3 > (1925) CHH16011 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8664 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 2.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 1.3275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8664 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 1.8482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 3 6 1 0 0 0 0 1 12 1 0 0 0 0 M END > (1926) 1926 > (1926) 2-Phenylbutyryl chloride > (1926) 36854-57-6 > (1926) CHB48841 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7846 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -1.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1927) 1927 > (1927) 3'-Methylacetophenone > (1927) 585-74-0 > (1927) CHB71451 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0692 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 1.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 2.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 1.5150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1928) 1928 > (1928) 4-Chloro-2-aminobenzonitrile > (1928) 38487-86-4 > (1928) CHB27611 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (1929) 1929 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4053 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 1.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 0.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.9540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 7 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > (1930) 1930 > (1930) 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolinehydrochloride > (1930) 2328-12-3 > (1930) CHH16521 $$$$ -ISIS- 01071015322D 13 14 0 0 0 0 0 0 0 0999 V2000 0.6668 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (1931) 1931 > (1931) 3,4-(Methylenedioxy)phenylacetic acid > (1931) 2861-28-1 > (1931) CHB15521 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.6789 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 M END > (1932) 1932 > (1932) 5-Methoxy-1-indanone > (1932) 5111-70-6 > (1932) CHO0139 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6428 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 1.1305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 1.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 2.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 1.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1933) 1933 > (1933) 4-Hydroxy-2-methylbenzeneboronic acid > (1933) 493035-82-8 > (1933) CBC04600 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5748 1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 0.7998 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 15 16 1 0 0 0 0 5 15 1 0 0 0 0 M END > (1934) 1934 > (1934) 4-Bromomethylbenzophenone > (1934) 32752-54-8 > (1934) CHB86531 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2977 -1.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -0.5230 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2032 -1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -0.0002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5132 -0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 0.5225 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1935) 1935 > (1935) 4,5-Difluoro-2-nitroaniline > (1935) 78056-39-0 > (1935) CHB79641 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.5360 1.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 0.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 0.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 2.1220 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (1936) 1936 > (1936) 2-Bromoaniline > (1936) 615-36-1 > (1936) CHB79651 > (1936) 2811 > (1936) 6.1 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1339 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 0.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.9747 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (1937) 1937 > (1937) 5-Bromo-2-fluoropyridine > (1937) 766-11-0 > (1937) CHH01121 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.0303 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 1.0273 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0825 0.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 1.5501 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8230 2.0729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1938) 1938 > (1938) 3-Fluoro-4-nitrotoluene > (1938) 446-34-4 > (1938) CHB86541 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 2.6033 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -2.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -2.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -2.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 -2.1299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (1939) 1939 > (1939) 2,3-Diamino-6-methoxypyridine HCl > (1939) 28020-38-4 > (1939) CHH01131 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2061 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -0.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1940) 1940 > (1940) 1-Bromo-3,5-dimethyl benzene > (1940) 556-96-7 > (1940) CHB86551 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9171 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1941) 1941 > (1941) 3,5-Dimethyl benzonitrile > (1941) 22445-42-7 > (1941) CHB27621 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.2339 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 1.4063 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 1.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (1942) 1942 > (1942) 4-Iodophenol > (1942) 540-38-5 > (1942) CHB83521 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0358 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 2.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1943) 1943 > (1943) 3,5-Dihydroxybenzyl alcohol > (1943) 29654-55-5 > (1943) CHB63021 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -4.4388 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 0.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 5 10 1 0 0 0 0 M END > (1944) 1944 > (1944) 4-Formylbenzoic Acid > (1944) 619-66-9 > (1944) CHB39041 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5340 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 1.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.5943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 1.6963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.5077 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (1945) 1945 > (1945) 2-Bromo-3',4'-dichloroacetophenone > (1945) 18171-59-0 > (1945) CHB71481 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0208 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 1.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 2.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 3.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1946) 1946 > (1946) 2,4,5-Trimethylbenzoic acid > (1946) 528-90-5 > (1946) CHB39361 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 4.7607 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 0.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -1.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 0.6484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6743 0.3259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 0.9709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 1.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -1.5859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6743 -1.2634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -2.1445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 -1.9084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 3 14 1 0 0 0 0 M END > (1947) 1947 > (1947) 2,6-Bis(trifluoromethyl)benzoic acid > (1947) 24821-22-5 > (1947) CHB39371 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 8.4268 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3943 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0393 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0393 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3943 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 -0.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 1.6089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1948) 1948 > (1948) 2-Fluoro-5-methylbenzoic acid > (1948) 321-12-0 > (1948) CHB39381 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 3.2335 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 2.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 1.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 1.9799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8135 1.3349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 2.6249 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 1.9799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 3.0971 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2335 3.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 3.6557 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 14 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (1949) 1949 > (1949) 2-Nitro-4-trifluoromethylbenzoic acid > (1949) 320-94-5 > (1949) CHB39391 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.5323 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -0.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 -0.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.0016 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1950) 1950 > (1950) 3-Iodo-2-methylbenzoic acid > (1950) 133232-56-1 > (1950) CHB39411 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 4.1301 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 0.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 0.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 2.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 1.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 1.9586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6869 1.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 2.5172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 2.2811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 0.6686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (1951) 1951 > (1951) 4-Amino-3-(trifluoromethyl)benzoic acid > (1951) 400-76-0 > (1951) CHB39421 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.9548 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 0.7594 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8573 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 0.2008 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (1952) 1952 > (1952) 4-Nitroanthranilic Acid > (1952) 619-17-0 > (1952) CHB39431 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.4410 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 0.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 0.8047 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -1.4297 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (1953) 1953 > (1953) 5-Fluoro-2-iodobenzoic acid > (1953) 52548-63-7 > (1953) CHB39441 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 8.5565 0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 0.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2015 0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 2.8727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 0.6383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 12 13 3 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 9 14 1 0 0 0 0 M END > (1954) 1954 > (1954) Methyl 4-chloro-3-(cyanomethyl)benzoate > (1954) 872091-83-3 > (1954) CHB39451 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.8288 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 1.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 0.8203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 1.9375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 3.0547 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (1955) 1955 > (1955) Methyl 2-bromo-4,5-difluorobenzoate > (1955) 878207-28-4 > (1955) CHB39461 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.0891 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -0.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 1.9059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2406 1.5834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 2.2284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.4645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 0.7887 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0566 0.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 1.3473 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1216 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 14 1 0 0 0 0 9 17 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (1956) 1956 > (1956) Methyl 2-nitro-4-(trifluoromethyl)benzoate > (1956) 228418-45-9 > (1956) CHB39471 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5421 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -1.1797 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 1.0547 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1957) 1957 > (1957) Methyl 3,5-dibromobenzoate > (1957) 51329-15-8 > (1957) CHB39481 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6652 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 0.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 1.3589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 0.2418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1958) 1958 > (1958) Methyl 4-chloro-3-fluorobenzoate > (1958) 206362-87-0 > (1958) CHB39491 $$$$ -ISIS- 01071015322D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0050 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 2.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 2.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 0.9785 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3049 0.3978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 0.6432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 1.5591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 12 16 1 0 0 0 0 4 9 1 0 0 0 0 M END > (1959) 1959 > (1959) 3-(3-Trifluoromethylphenoxy)benzaldehyde > (1959) 78725-46-9 > (1959) CHB19041 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1497 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 -0.5410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (1960) 1960 > (1960) 3-Fluoro-4-methylbenzaldehyde > (1960) 177756-62-6 > (1960) CHB19051 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.4248 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 0.0215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (1961) 1961 > (1961) 5-Fluoro-2-methylbenzaldehyde > (1961) 22062-53-9 > (1961) CHB19061 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5483 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -0.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 -0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 0.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1962) 1962 > (1962) 2,4-Dimethoxybenzonitrile > (1962) 4107-65-7 > (1962) CHB27631 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.1151 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1963) 1963 > (1963) 2,6-Dimethyl-4-hydroxybenzonitrile > (1963) 58537-99-8 > (1963) CHB27641 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.6258 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -0.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 0.9594 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1964) 1964 > (1964) 2-Bromo-4-methylbenzonitrile > (1964) 42872-73-1 > (1964) CHB27651 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.9696 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -0.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 1.0844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1965) 1965 > (1965) 2-Chloro-4-methylbenzonitrile > (1965) 21423-84-7 > (1965) CHB27661 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4682 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -1.2903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -2.4516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 3 0 0 0 0 2 9 1 0 0 0 0 9 10 3 0 0 0 0 4 11 1 0 0 0 0 M END > (1966) 1966 > (1966) 2-Cyano-5-fluorobenzonitrile > (1966) 65610-14-2 > (1966) CHB27671 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.9092 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -0.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -0.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 1.0256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1967) 1967 > (1967) 2-Fluoro-5-methoxybenzonitrile > (1967) 127667-01-0 > (1967) CHB27681 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 5.8974 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 0.7283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 0.3954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5909 1.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 0.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8974 -0.9362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1968) 1968 > (1968) 2-Fluoro-5-nitrobenzonitrile > (1968) 17417-09-3 > (1968) CHB27691 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0762 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1969) 1969 > (1969) 3,5-Dimethyl-4-hydroxybenzonitrile > (1969) 4198-90-7 > (1969) CHB27711 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0224 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -0.6374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -0.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.5158 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1970) 1970 > (1970) 3-Bromo-4-methoxybenzonitrile > (1970) 117572-79-9 > (1970) CHB27721 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.5723 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 0.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 0.4332 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1971) 1971 > (1971) 4-Chloro-3-methylbenzonitrile > (1971) 4387-31-9 > (1971) CHB27731 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5796 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 2.1438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 3.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 3.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 2.1438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 5 11 1 0 0 0 0 M END > (1972) 1972 > (1972) 4-Fluoro-2-methoxybenzonitrile > (1972) 191014-55-8 > (1972) CHB27741 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5135 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.3948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -0.3948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 1.2698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 3 0 0 0 0 3 9 1 0 0 0 0 9 10 3 0 0 0 0 4 11 1 0 0 0 0 M END > (1973) 1973 > (1973) 4-Fluorobenzene-1,3-dinitrile > (1973) 13519-90-9 > (1973) CHB27751 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1217 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -0.2195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1243 0.4463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -0.2195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -0.8853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 3 0 0 0 0 3 9 1 0 0 0 0 9 10 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1974) 1974 > (1974) 4-Trifluoromethylbenzene-1,3-dinitirle > (1974) 1483-43-8 > (1974) CHB27761 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 5.6547 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 -1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 -0.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > (1975) 1975 > (1975) o-Tolunitrile > (1975) 529-19-1 > (1975) CHB27771 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6161 -0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -0.4615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7140 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 0.1635 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7140 2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (1976) 1976 > (1976) 4-Hydroxy-3-nitrobenzaldehyde > (1976) 3011-34-5 > (1976) CHB19031 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.9892 -1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -3.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 0.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 5 7 1 0 0 0 0 9 10 3 0 0 0 0 3 9 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M END > (1977) 1977 > (1977) 1,3,5-Tricyanobenzene > (1977) 88830-25-5 > (1977) CHB27781 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4561 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -3.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 -2.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -2.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -2.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -1.6886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -3.9965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 4 5 1 0 0 0 0 M END > (1978) 1978 > (1978) 2,6-Dichlorophenyl Acetic acid > (1978) 6575-24-2 > (1978) CHB15531 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.3014 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 2.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 2.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 2.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 1.0577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 2.3902 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (1979) 1979 > (1979) 2-Bromo-5-Fluorophenylacetic Acid > (1979) CHB15541 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 9.4529 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8759 -1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4529 -0.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0299 -1.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7219 -1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7219 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -1.2041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2348 -0.6271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -1.7811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -1.5372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7219 -1.8704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 1 0 0 0 0 6 15 1 0 0 0 0 M END > (1980) 1980 > (1980) 2-Fluoro-3-Trifluoromethylphenylacetic Acid > (1980) 194943-83-4 > (1980) CHB15551 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.1294 -2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 -4.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -4.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 -5.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -4.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -4.6464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4619 -4.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -5.2234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (1981) 1981 > (1981) 2-Nitro phenylacetic Acid > (1981) 3740-52-1 > (1981) CHB15561 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 6.9940 -4.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9940 -3.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 -4.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1479 -4.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1479 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -3.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3019 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3019 -4.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8789 -4.8723 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -2.8735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (1982) 1982 > (1982) 3,5-Dibromophenylacetic Acid > (1982) 188347-49-1 > (1982) CHB15571 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.4435 -6.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -6.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -5.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -6.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -6.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -5.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -5.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -5.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -6.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -6.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -5.2067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -6.5392 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1983) 1983 > (1983) 5-Bromo-2-Fluorophenylacetic Acid > (1983) 883514-21-4 > (1983) CHB15581 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.9673 -7.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -7.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -7.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -7.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -7.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -6.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -6.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -6.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -7.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -5.9488 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9673 -5.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -5.3718 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3010 -8.2567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (1984) 1984 > (1984) 2-Fluoro-6-nitrobenzoic acid > (1984) 385-02-4 > (1984) CHB39311 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 8.5809 -6.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -6.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 -6.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2465 -6.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5797 -6.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2465 -7.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 -7.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2478 -7.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2478 -6.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5797 -7.8700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -5.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (1985) 1985 > (1985) 2-Amino-5-chlorobenzoic acid > (1985) 635-21-2 > (1985) CHB39321 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6235 -8.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -8.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -8.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -9.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -9.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -7.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -9.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -7.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -6.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (1986) 1986 > (1986) 2-Methoxybenzoic Acid > (1986) 579-75-9 > (1986) CHB39331 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 7.0346 -8.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 -8.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 -8.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 -8.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0333 -8.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 -9.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 -9.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 -9.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 -8.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0333 -9.9312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.0333 -7.6233 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (1987) 1987 > (1987) 3,5-Dibromobenzoic acid > (1987) 618-58-6 > (1987) CHB39341 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1284 -8.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -8.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -7.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -7.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -8.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -8.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -8.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -7.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -8.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -8.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1265 -7.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -8.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1988) 1988 > (1988) 4-Isopropyl benzoic acid > (1988) 536-66-3 > (1988) CHB39351 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -5.6763 -9.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -9.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -9.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -9.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 -10.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -10.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -9.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -10.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -10.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -9.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -8.5382 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 M END > (1989) 1989 > (1989) 2-Bromoterephthalic Acid > (1989) 586-35-6 > (1989) CHB39511 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 5.3961 -9.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -9.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -9.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -9.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -9.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -10.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -9.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -9.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -11.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -8.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (1990) 1990 > (1990) Methyl 2,4-Dihydroxybenzoate > (1990) 2150-47-2 > (1990) CHB39521 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 9.0114 -11.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0114 -12.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 -12.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -12.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -11.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 -11.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 -12.4142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5884 -12.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5884 -11.0817 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (1991) 1991 > (1991) 2-Chloro-4-Fluorobromobenzene > (1991) 110407-59-5 > (1991) CHB54391 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.8715 -12.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -12.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -11.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -11.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -12.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -12.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -12.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -12.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -11.6150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -12.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -11.6150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2065 -11.0380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -11.6150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (1992) 1992 > (1992) 4-(Difluoromethoxy)benzoyl chloride > (1992) 57320-63-5 > (1992) CHB48851 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5244 -11.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -11.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -11.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -11.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -11.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -10.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -10.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -11.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -10.7355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -11.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -10.1585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -12.4665 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (1993) 1993 > (1993) 2,5-Difluoro-4-Methylbenzoyl chloride > (1993) 103877-56-1 > (1993) CHB48861 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9950 -14.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -13.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -14.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -13.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -13.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -12.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -13.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -14.2597 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3029 -14.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -13.9266 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4180 -13.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (1994) 1994 > (1994) 3-Nitrobenzyl alcohol > (1994) 619-25-0 > (1994) CHB63031 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 4.4257 -13.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -13.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -14.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -14.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -14.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -13.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -13.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -12.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -13.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -13.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2076 -13.2355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -14.3895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 -14.1456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -14.8119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 3 14 1 0 0 0 0 M END > (1995) 1995 > (1995) 2-Bromo-5-(Trifluoromethoxy)benzyl alcohol > (1995) 886763-15-1 > (1995) CHB63041 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 6.4016 -14.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 -14.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -14.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -15.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 -15.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 -13.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -12.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -15.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 3 0 0 0 0 3 8 1 0 0 0 0 1 10 1 0 0 0 0 M END > (1996) 1996 > (1996) 2-Cyanobenzylalcohol > (1996) 89942-45-0 > (1996) CHB63051 $$$$ -ISIS- 01071015322D 18 18 0 0 0 0 0 0 0 0999 V2000 -3.6891 -14.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -15.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -15.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -15.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -16.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -16.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -15.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -14.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -16.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -16.9146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0216 -16.9146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -16.2484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -17.5809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -15.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -16.3376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7802 -16.0045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -16.9146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -16.6707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 4 14 1 0 0 0 0 M END > (1997) 1997 > (1997) 3,5-Bis(Trifluoromethoxy)benzyl alcohol > (1997) CHB63061 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7745 -16.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -15.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -15.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -14.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -15.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -15.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -16.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -14.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -15.0746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9925 -14.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -15.4077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 -15.6516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -15.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 1 13 1 0 0 0 0 M END > (1998) 1998 > (1998) 4-(Trifluoromethoxy)benzyl alcohol > (1998) 1736-74-9 > (1998) CHB63071 $$$$ -ISIS- 01071015322D 18 19 0 0 0 0 0 0 0 0999 V2000 10.1654 -16.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5884 -15.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0114 -16.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 -15.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 -15.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0114 -14.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5884 -15.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7424 -15.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7424 -15.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 -14.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 -15.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 -15.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 -16.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 -16.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5243 -15.7146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -16.8686 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2805 -16.6247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1654 -16.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 14 1 0 0 0 0 1 18 1 0 0 0 0 M END > (1999) 1999 > (1999) 3-(Trifluoromethyl)Benzohydrol > (1999) 728-80-3 > (1999) CHB63081 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2810 -20.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -20.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -21.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -20.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -20.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -20.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -20.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -21.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -21.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -19.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2000) 2000 > (2000) 3'-Aminoacetophenone > (2000) 1999-03-6 > (2000) CHB71431 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5661 -18.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -18.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -17.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -18.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -17.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -17.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -18.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -18.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -18.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -19.3075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -16.9995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2001) 2001 > (2001) 2',5'-Dichloroacetophenone > (2001) 2476-37-1 > (2001) CHB71471 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 4.8325 -18.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -18.7325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4994 -17.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -18.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 -17.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 -17.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -18.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 -18.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 -18.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -17.0016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -19.3095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -18.7325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2002) 2002 > (2002) 2,2-Difluoro-2'-chloroacetophenone > (2002) CHB71491 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.2836 -18.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -17.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -18.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -18.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -17.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -17.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -18.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -18.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -18.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -19.3712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -17.0632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -17.0632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2003) 2003 > (2003) 2',3',5'-Trifluoroacetophenone > (2003) 243459-93-0 > (2003) CHB71511 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 5.3558 -20.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -21.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -19.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -20.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -19.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -19.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 -20.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -21.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -21.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 -19.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -19.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2004) 2004 > (2004) 2',3'-Dimethylacetophenone > (2004) 5306-96-7 > (2004) CHB71521 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 8.6872 -18.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 -19.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 -18.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 -18.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6866 -18.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3529 -18.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6860 -18.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3529 -19.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6866 -19.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6860 -19.8113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 -17.5033 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2005) 2005 > (2005) 2'-Chloro-5'-Fluoroacetophenone > (2005) 2965-16-4 > (2005) CHB71531 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.7489 -20.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 -19.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 -21.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -20.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -19.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -19.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -20.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -21.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -21.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -19.3210 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2006) 2006 > (2006) 3'-Iodo Acetophenone > (2006) 14452-30-3 > (2006) CHB71541 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.0704 -20.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -20.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 -21.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -20.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -20.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -20.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -19.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -19.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -19.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -20.9883 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7624 -21.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -20.6552 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7624 -19.6558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2007) 2007 > (2007) 4'-Fluoro-3'-Nitroacetophenone > (2007) 400-93-1 > (2007) CHB71551 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.8121 -22.4442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 -23.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -23.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 -24.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -24.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -23.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -23.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -23.5982 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8127 -24.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -23.0212 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8108 -23.5982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2008) 2008 > (2008) 5-Fluoro-2-nitroaniline > (2008) 2369-11-1 > (2008) CHB79661 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1221 -22.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -23.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -23.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -23.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -22.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -22.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -22.1994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -23.5319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -23.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -22.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2009) 2009 > (2009) 1,2-Diamino-4,5-difluorobenzene > (2009) 76179-40-3 > (2009) CHB79671 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2069 -21.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -22.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -22.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -23.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -23.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 -22.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -22.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -22.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -23.4527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7833 -23.1196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -24.0297 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -23.7858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2010) 2010 > (2010) 2-(Trifluoromethoxy)aniline > (2010) 1535-75-7 > (2010) CHB79681 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 6.4508 -24.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -24.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 -23.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 -23.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 -24.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 -24.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 -24.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1158 -24.3236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 -23.1696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -23.1696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2011) 2011 > (2011) 2,3,4-Trifluoroaniline > (2011) 3862-73-5 > (2011) CHB79691 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 9.6265 -20.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 -21.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 -21.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 -22.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 -21.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 -21.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 -20.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 -20.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 -22.1027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6265 -22.1027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2012) 2012 > (2012) 2,4-Dichloro-5-Methylaniline > (2012) 17601-75-1 > (2012) CHB79711 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4053 -25.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -25.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -26.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -26.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -26.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -25.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -25.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -26.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -26.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2013) 2013 > (2013) 2-Amino-4-Fluoroaniline > (2013) 367-31-7 > (2013) CHB79721 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 4.3252 -24.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -25.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -25.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -26.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -26.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -25.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -25.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -25.6196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3265 -24.9533 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -26.2858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -25.6196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -25.6196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2014) 2014 > (2014) 2-Chloro-5-(Trifluoromethyl)aniline > (2014) 121-50-6 > (2014) CHB79731 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 7.8354 -26.9725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -26.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -25.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 -25.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5664 -25.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5664 -26.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 -26.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1433 -26.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8354 -25.6400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2015) 2015 > (2015) 2-Chloro-5-methylaniline > (2015) 95-81-8 > (2015) CHB79741 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3257 -23.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -24.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -24.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -25.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -24.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -24.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -23.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -25.0316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -25.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -25.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 3 0 0 0 0 3 9 1 0 0 0 0 M END > (2016) 2016 > (2016) 2-Cyano-4-Fluoroaniline > (2016) 61272-77-3 > (2016) CHB79751 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 6.8171 -20.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -21.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8171 -21.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -22.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -22.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -21.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -21.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 -21.7446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8184 -21.0783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 -22.4108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -21.7446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4834 -21.7446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2017) 2017 > (2017) 2-Fluoro-5-(Trifluoromethyl)aniline > (2017) 535-52-4 > (2017) CHB79761 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 9.6062 -22.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 -22.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 -21.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7602 -21.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3371 -21.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3371 -22.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7602 -22.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9141 -22.6883 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6062 -21.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2018) 2018 > (2018) 2-Methyl-5-Chloroaniline > (2018) 95-79-4 > (2018) CHB79771 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -5.2144 -25.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -24.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -24.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -23.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -24.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -24.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -25.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 -25.2195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 -23.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2019) 2019 > (2019) 2-Methyl-5-Fluoroaniline > (2019) 367-29-3 > (2019) CHB79781 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 6.6430 -25.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -25.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -25.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 -24.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -23.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -23.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 -24.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 -23.3158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2200 -23.6489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 -22.9826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 -22.7388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -24.4697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6443 -25.1360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -24.4697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -23.8035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2020) 2020 > (2020) 3',5'-Bis-(Trifluoromethyl)aniline > (2020) 328-74-5 > (2020) CHB79791 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -5.7261 -0.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 -0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -0.8132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0611 -0.1469 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.8132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -1.4794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 M END > (2021) 2021 > (2021) 4-(Trifluoromethyl)aniline > (2021) 455-14-1 > (2021) CHB79811 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2113 1.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.2847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1218 -0.8617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 0.2923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -0.6178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -0.2847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2022) 2022 > (2022) 4-Chloro-2-(Trifluoromethyl)aniline > (2022) 445-03-4 > (2022) CHB79821 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 4.3762 0.6053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -0.7272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2023) 2023 > (2023) 4-Fluoro-2-Methylaniline > (2023) 452-71-1 > (2023) CHB79831 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9579 -6.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -5.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -5.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -4.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -4.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -5.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -5.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -4.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -5.3052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 -5.3052 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2024) 2024 > (2024) 5-Bromo-2,3-Diaminoaniline > (2024) CHB79841 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2025) 2025 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2026) 2026 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8407 -2.5899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -3.7439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5057 -4.4101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -3.0776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -3.7439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -2.5899 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2027) 2027 > (2027) 2-Fluoro-3-(Trifluoromethyl)benzylamine > (2027) 239135-49-0 > (2027) CHB58181 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.0947 2.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 1.5999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4297 2.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 0.9336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 1.5999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 1.5999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2028) 2028 > (2028) 2-Fluoro-5-(Trifluoromethyl)Benzylamine > (2028) 199296-61-2 > (2028) CHB58191 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2029) 2029 > (2029) 4-Fluoro-3-Methylbenzylamine > (2029) 261951-68-2 > (2029) CHB58211 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2030) 2030 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 8.4510 -2.4461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1173 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4498 -3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1173 -3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1160 -3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4498 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2031) 2031 > (2031) 2,3-Dimethylbenzyl Amine > (2031) 51586-20-0 > (2031) CHB58231 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 13.3752 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7083 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3752 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7089 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3758 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7089 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7096 0.8393 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3764 0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 1.4163 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3746 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7083 1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2032) 2032 > (2032) 2-Methyl-5-nitrophenol > (2032) 5428-54-6 > (2032) CHB83531 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2033) 2033 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -3.4833 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -4.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -4.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -4.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 -5.3335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -6.4875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -5.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2034) 2034 > (2034) 2,4-Dichloro-6-Methylphenol > (2034) 1570-65-6 > (2034) CHB83551 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 6.0498 -5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -5.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2038 -5.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2038 -5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -6.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -6.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 -6.2225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -4.8900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2035) 2035 > (2035) 2-Bromo-5-Chlorophenol > (2035) 13659-23-9 > (2035) CHB83561 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 13.2101 -3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2101 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6331 -4.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0562 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0562 -3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6331 -3.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4792 -4.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7871 -4.4996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.7871 -3.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2036) 2036 > (2036) 2-Fluoro-4-Aminophenol > (2036) 399-96-2 > (2036) CHB83571 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.9200 -6.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -7.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -6.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -6.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -7.4831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6121 -7.8162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -6.9061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -8.0601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -7.4831 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4970 -8.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -7.1500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4970 -6.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 11 1 0 0 0 0 1 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2037) 2037 > (2037) 2-Nitro-4-Trifluoromethylphenol > (2037) 400-99-7 > (2037) CHB83581 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 6.4598 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -7.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -6.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -6.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -7.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 -7.5563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -6.4023 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -8.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2038) 2038 > (2038) 3-Bromo-2-Chlorophenol > (2038) 66024-94-0 > (2038) CHB83591 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 10.9274 -6.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3504 -7.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -6.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -6.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3504 -5.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9274 -6.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -7.1555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5044 -7.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2039) 2039 > (2039) 3-Chlorophenol > (2039) 108-43-0 > (2039) CHB83611 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.9821 -8.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -8.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -8.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -7.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -7.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -8.5617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -8.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2040) 2040 > (2040) 3-Fluoro-4-Methylphenol > (2040) 452-78-8 > (2040) CHB83621 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.4123 -11.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -11.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -11.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -10.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -10.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -10.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 -10.4515 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 -11.7840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4764 -11.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -12.3610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -12.1171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -11.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2041) 2041 > (2041) 3-Trifluoromethyl-4-Bromophenol > (2041) 320-49-0 > (2041) CHB83631 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.2281 -11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -11.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -12.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -11.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -10.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -12.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -11.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -12.0662 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -10.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2042) 2042 > (2042) 4-Bromo-2-Methoxyphenol > (2042) 7368-78-7 > (2042) CHB83641 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 7.3724 -10.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 -11.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -10.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 -9.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3724 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -11.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -9.7650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -11.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2043) 2043 > (2043) 4-Bromo-3-Methylphenol > (2043) 14472-14-1 > (2043) CHB83651 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 10.5212 -10.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9442 -11.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 -10.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 -10.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9442 -9.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5212 -10.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7902 -11.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7902 -9.8594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0981 -11.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2044) 2044 > (2044) 4-Chloro-3-Methylphenol > (2044) 59-50-7 > (2044) CHB83661 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1786 -9.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -10.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -9.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -8.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -10.0653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9754 -10.3984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -10.6422 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -9.4883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -10.0653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -8.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2045) 2045 > (2045) 4-Fluoro-2-Trifluoromethylphenol > (2045) 130047-19-7 > (2045) CHB83671 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 12.3862 -8.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7193 -8.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3855 -8.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7187 -8.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3855 -9.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7193 -9.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3849 -8.7188 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.7199 -8.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2046) 2046 > (2046) p-Bromophenol > (2046) 106-41-2 > (2046) CHB83681 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1840 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -1.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 0.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -1.5765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 0.6390 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2047) 2047 > (2047) 2,6-Difluorobenzamide > (2047) 18063-03-1 > (2047) CHB86571 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 1.6717 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 13 1 0 0 0 0 M END > (2048) 2048 > (2048) 2-Acetyl-6-methoxynaphthalene > (2048) 3900-45-6 > (2048) CHB86581 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6473 -0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.9887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3120 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2049) 2049 > (2049) 1-Isopropyl-2-methoxybenzene > (2049) 2944-47-0 > (2049) CHB86591 $$$$ -ISIS- 01071015322D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.9284 -1.1927 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.9495 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -1.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.6389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9088 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (2050) 2050 > (2050) Propyl-4-hydroxybenzoate sodium salt > (2050) 35285-69-9 > (2050) CHB85512 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0407 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.6615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 1.0220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -0.8966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 5 12 2 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 2 16 1 0 0 0 0 M END > (2051) 2051 > (2051) Ethyl 2,4,5-trifluorobenzoyl acetate > (2051) 98349-24-7 > (2051) CHB85522 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0379 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.5625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 0.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9972 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2052) 2052 > (2052) 4-Bromoisopropylbenzene > (2052) 586-61-8 > (2052) CHB85532 $$$$ -ISIS- 01071015322D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1162 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -0.4576 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8821 -1.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 0.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -0.7774 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2070 -1.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -0.4576 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 5 8 1 0 0 0 0 2 5 1 0 0 0 0 15 16 1 0 0 0 0 12 15 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > (2053) 2053 > (2053) 3-Nitro-4-methoxybenzyl sulfonylacetic acid > (2053) 592542-51-3 > (2053) CHB85542 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.4385 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -0.4843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -0.4843 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 4 5 1 0 0 0 0 2 13 1 0 0 0 0 M END > (2054) 2054 > (2054) 2-Chloro-N-(2,6-dimethylphenyl)acetamide > (2054) 1131-01-7 > (2054) CHB85552 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 1.1471 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.5932 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -0.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -1.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -1.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2055) 2055 > (2055) 1-Benzyloxy-3-Bromobenzene > (2055) 53087-13-1 > (2055) CHB85562 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.3155 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -1.3282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -0.2497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 0.8289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 0.8289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -0.2497 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3814 -0.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 0.2896 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2056) 2056 > (2056) 2,3,4,5-(Tetrafluoro)nitrobenzene > (2056) 5580-79-0 > (2056) CHB85572 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 5.5342 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4024 -0.6113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 0.4673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 0.4673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 -0.6113 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6002 -1.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 -0.0720 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2057) 2057 > (2057) 2,3,4-Trifluoronitrobenzene > (2057) 771-69-7 > (2057) CHB85582 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0255 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -6.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -6.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -5.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -5.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.9839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -6.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -7.1411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 -6.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9595 -5.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -6.6018 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2058) 2058 > (2058) 2,4,5-Trifluoronitrobenzene > (2058) 2105-61-5 > (2058) CHB85592 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1862 -4.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -3.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -3.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -4.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -4.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -4.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -4.1113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -3.0327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -4.1113 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2522 -4.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -3.5720 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2059) 2059 > (2059) 2,4-Difluoronitrobenzene > (2059) 446-35-5 > (2059) CHB85612 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8725 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -3.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -3.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -4.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -4.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -5.3286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -3.1714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9384 -4.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -3.7107 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2060) 2060 > (2060) 2,5-Difluoronitrobenzene > (2060) 364-74-9 > (2060) CHB85622 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.3762 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -4.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -4.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -4.7661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.6089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -3.6875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4421 -4.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -3.1482 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2061) 2061 > (2061) 2,6-Difluoronitrobenzene > (2061) 601-88-7 > (2061) CHB85632 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.3556 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -4.7036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 -3.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -2.5464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -2.5464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -3.6250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4215 -4.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -3.0857 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2062) 2062 > (2062) 2-Bromo-3,4,5-Trifluoronitrobenzene > (2062) 1020718-01-7 > (2062) CHB85642 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.7825 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -4.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -4.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -4.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -2.7173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -3.7958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8484 -4.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -3.2566 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2063) 2063 > (2063) 2-Bromo-5-Methylnitrobenzene > (2063) 5326-34-1 > (2063) CHB85652 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6993 -4.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -4.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -4.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 -4.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -4.6754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -3.5968 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 -4.6754 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7653 -5.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -4.1361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2064) 2064 > (2064) 2-Chloro-4-Fluoronitrobenzene > (2064) 2106-50-5 > (2064) CHB85662 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2093 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -4.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -4.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -2.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -2.3086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1433 -2.3086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -1.7693 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -3.9265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2752 -4.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -3.3872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2065) 2065 > (2065) 2-(Difluoromethoxy)nitrobenzene > (2065) 22225-77-0 > (2065) CHB85672 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 7.0111 -3.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 -3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9452 -3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2565 -3.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9452 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -2.8407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -3.9193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0770 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.3800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2066) 2066 > (2066) 2-Fluoronitrobenzene > (2066) 1493-27-2 > (2066) CHB85682 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.8800 -3.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -3.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -3.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -3.8373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7228 -4.1487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -3.2980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -4.3766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -3.8373 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4192 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -3.5260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 2 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2067) 2067 > (2067) 2-Methyl-3-(Trifluoromethyl)nitrobenzene > (2067) 6656-49-1 > (2067) CHB85692 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 7.5589 -3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 -4.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -4.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -4.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -4.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 -3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -4.2610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4929 -4.2610 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8043 -3.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8043 -4.8002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2068) 2068 > (2068) 2-Nitro-5-Fluorotoluene > (2068) 446-33-3 > (2068) CHB85712 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7765 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -4.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -4.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -3.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -3.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -3.2662 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -4.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -5.4234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -4.3448 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7105 -3.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -4.8841 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2069) 2069 > (2069) 3,4,5-Trifluoronitrobenzene > (2069) 66684-58-0 > (2069) CHB85722 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 0.9523 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -4.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 -4.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -3.0485 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0183 -3.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 -2.5092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6410 -5.2057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1017 -4.8943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 -5.5170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -5.7449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -4.1271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5091 -3.5044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 -4.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -4.7498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 3 14 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2070) 2070 > (2070) 3,5-Bis(Trifluoromethyl) Nitrobenzene > (2070) 328-75-6 > (2070) CHB85732 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0259 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -4.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -4.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -4.1669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1536 -4.1669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -3.5442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -4.7896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -5.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -3.0883 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0259 -2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -3.0883 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 3 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2071) 2071 > (2071) 3-Amino-5-(Trifluoromethyl)nitrobenzene > (2071) 401-94-5 > (2071) CHB85742 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2828 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -2.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -2.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -4.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.4235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -3.5021 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2169 -4.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -2.9628 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2072) 2072 > (2072) 3-Fluoro-5-Methylnitrobenzene > (2072) 499-08-1 > (2072) CHB85752 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2073) 2073 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2078 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -3.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -3.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -4.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.9860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -3.0646 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -3.0646 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1419 -2.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -3.6039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2074) 2074 > (2074) 4,5-Dichloro-2-Methylnitrobenzene > (2074) 7494-45-3 > (2074) CHB85772 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0414 -4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -4.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -4.2445 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1157 -3.9332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -4.7838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -3.7053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -5.4900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -4.2445 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5807 -3.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -4.5559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2075) 2075 > (2075) 4-Chloro-3-(Trifluoromethyl)nitrobenzene > (2075) 777-37-7 > (2075) CHB85782 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2076) 2076 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0911 -3.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -3.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -3.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -2.9083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8456 -2.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -3.4476 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0251 -1.8298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2077) 2077 > (2077) 4-Fluoro-2-Nitrotoluene > (2077) 446-10-6 > (2077) CHB85812 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0308 -6.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -5.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -5.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -6.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -6.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -6.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -6.2922 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -6.2922 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0968 -6.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -5.7529 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2078) 2078 > (2078) 4-Fluoro-3-Methylnitrobenzene > (2078) 455-88-9 > (2078) CHB85822 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3224 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -1.8410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -1.8410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3499 -2.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -1.2477 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2079) 2079 > (2079) 4-Fluoronitrobenzene > (2079) 350-46-9 > (2079) CHB85832 $$$$ -ISIS- 01071015322D 16 16 0 0 0 0 0 0 0 0999 V2000 1.5775 -5.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -3.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -3.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -5.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.5597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1350 -4.5597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -3.8747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -5.2447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -3.3733 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2900 -3.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.7800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2350 -5.7462 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5775 -6.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -5.7462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 14 1 0 0 0 0 M CHG 4 11 1 13 -1 14 1 16 -1 M END > (2080) 2080 > (2080) 4-Nitro-2-(Trifluoromethyl)nitrobenzne > (2080) 870083-04-8 > (2080) CHB85842 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2969 -4.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -4.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -4.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -4.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 -3.0021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -5.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -4.1885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2694 -4.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -3.5953 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2081) 2081 > (2081) 5-Bromo-2-Fluoronitrobenzene > (2081) 364-73-8 > (2081) CHB85852 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.6425 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -3.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -3.0826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0400 -3.0826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -3.7676 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -2.3976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -4.2690 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.8961 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6150 -1.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -1.3029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2082) 2082 > (2082) 5-Bromo-3-(Trifluoromethyl)nitrobenzene > (2082) 630125-49-4 > (2082) CHB85862 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 3.1113 -1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -2.2388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5088 -2.2388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -2.9238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -1.5538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -3.4253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.0523 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0838 -1.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -0.4591 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2083) 2083 > (2083) 5-Fluoro-3-(Trifluoromethyl)nitrobenzene > (2083) 454-73-9 > (2083) CHB85872 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 5.9153 -1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -2.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -2.0921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9492 -1.7496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -1.4989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -2.6854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 -2.4346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 -1.0646 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2084) 2084 > (2084) 2-Chloro-4-(Trifluoromethoxy)bromobenzene > (2084) 892845-59-9 > (2084) CHB85882 $$$$ -ISIS- 01071015322D 11 10 0 0 0 0 0 0 0 0999 V2000 4.0955 -1.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 -1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 -1.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -1.3724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (2085) 2085 > (2085) 3-Methylphenylhydrazine HCl > (2085) 637-04-7 > (2085) CHB85892 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2086) 2086 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 6.4344 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 -1.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -2.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -2.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -0.7968 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3794 -0.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -0.7968 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4069 -3.1697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 9 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2087) 2087 > (2087) 2-Chloro-5-Nitroanisole > (2087) 1009-36-5 > (2087) CHB85922 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9041 -2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -1.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -1.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -1.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -1.8935 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -0.7071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2088) 2088 > (2088) 2-Fluoro-4-Bromoanisole > (2088) 2357-52-0 > (2088) CHB85932 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8128 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -0.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -1.9052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 0.4677 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2089) 2089 > (2089) 3,5-Difluoro Anisole > (2089) 93343-10-3 > (2089) CHB85942 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.6911 -5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -5.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -5.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -6.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -6.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -5.6562 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -4.4698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -6.8427 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2090) 2090 > (2090) 3,5-Difluoro-4-Bromoanisole > (2090) 202865-61-0 > (2090) CHB85952 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.9078 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (2091) 2091 > (2091) 4-Fluoroanisole > (2091) 459-60-9 > (2091) CHB85962 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1543 -3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -2.5438 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2092) 2092 > (2092) 4-Iodo-2-Methylanisole > (2092) 75581-11-2 > (2092) CHB85972 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.5552 -2.5807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2127 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 -2.5807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2093) 2093 > (2093) 1-(4-Fluorophenyl)-1-Ethanol > (2093) 403-41-8 > (2093) CHB85992 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 3.1650 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -3.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 15 1 0 0 0 0 M END > (2094) 2094 > (2094) 3-Methylbenzophenone > (2094) 643-65-2 > (2094) CHB86012 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8183 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -3.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -2.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.1850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -1.8700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.9250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -3.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 2 0 0 0 0 16 17 1 0 0 0 0 5 16 1 0 0 0 0 M END > (2095) 2095 > (2095) 3-Oxo-3-(2,4,5-Trifluorophenyl)Propionic Acid Ethyl Ester > (2095) 98349-24-7 > (2095) CHB86022 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 2.6893 -2.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -2.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -2.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -2.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -3.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -2.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -3.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -2.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -2.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -3.7787 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -3.7787 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 11 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > (2096) 2096 > (2096) 4,4'-Difluorodiphenyl Ether > (2096) 330-93-8 > (2096) CHB86032 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 4.4421 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -2.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 -2.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -1.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -2.9766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1271 -3.6616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -2.2916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 -2.9766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 -4.1631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (2097) 2097 > (2097) 4-Chloro-2-(Trifluoromethyl)Benzamide > (2097) 886496-79-3 > (2097) CHB86042 $$$$ -ISIS- 01071015322D 15 16 0 0 0 0 0 0 0 0999 V2000 4.0275 -1.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -1.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -3.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -3.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -1.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4004 -3.2364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -3.2364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (2098) 2098 > (2098) 4'-Chloro-4-Amino Diphenyl Ether > (2098) 101-79-1 > (2098) CHB86052 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.5127 -2.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -2.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -2.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -2.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -1.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -2.2757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 10 2 0 0 0 0 1 3 1 0 0 0 0 7 11 1 0 0 0 0 M END > (2099) 2099 > (2099) 4-Fluoro Benzoyl Hydrazine > (2099) 456-06-4 > (2099) CHB86062 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.6511 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -2.8241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9357 -2.2309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -3.4174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -3.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -1.4541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -2.4816 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2100) 2100 > (2100) 4-Fluoro-3-(Trifluoromethyl)benzyl Bromide > (2100) 184970-26-1 > (2100) CHB86072 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.8203 -3.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -3.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -3.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -3.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -2.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -3.0882 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 10 2 0 0 0 0 1 3 1 0 0 0 0 7 11 1 0 0 0 0 M END > (2101) 2101 > (2101) 5-Bromovaleronitrile > (2101) 5414-21-1 > (2101) CHB86112 $$$$ -ISIS- 01071015322D 14 15 0 0 0 0 0 0 0 0999 V2000 2.7463 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 1 14 2 0 0 0 0 M END > (2102) 2102 > (2102) Benzophenone Imine > (2102) 1013-88-3 > (2102) CHB86122 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 4.5032 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.8391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5032 -2.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 -1.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.4323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -1.4966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -1.2459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2103) 2103 > (2103) Ethyl 3-Amino-4,4,4-Trifluorocrotonate > (2103) 372-29-2 > (2103) CHB86132 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 4.5032 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.8391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5032 -2.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 -1.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.4323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -1.4966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -1.2459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2104) 2104 > (2104) Methyl 3-Amino-4,4,4-Trifluorocrotonate > (2104) 107638-19-7 > (2104) CHB86142 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 5.0493 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -2.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 -3.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -3.5366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 4 5 1 0 0 0 0 M END > (2105) 2105 > (2105) N-(3-Fluorophenyl)Acetamide > (2105) 351-28-0 > (2105) CHB86152 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 4.1827 -2.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -3.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -2.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -2.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 4 5 1 0 0 0 0 M END > (2106) 2106 > (2106) N-(3-Methylphenyl)Acetamide > (2106) 537-92-8 > (2106) CHB86162 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 1.2919 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -3.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -3.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -4.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -3.9630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -3.9630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2107) 2107 > (2107) 2,5-Dibromopyridine > (2107) 624-28-2 > (2107) CHH01141 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.6429 -2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -2.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -3.2767 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0129 -2.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -3.8700 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9854 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -3.2767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2108) 2108 > (2108) 6-Chloro-2-Cyano-3-Nitropyridine > (2108) 93683-65-9 > (2108) CHH01151 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1925 -3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -3.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 -2.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -2.6589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1586 -3.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -3.2521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -2.0657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 -3.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -3.0014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 1 12 1 0 0 0 0 M END > (2109) 2109 > (2109) 4-(Trifluoromethoxy)phenyl Isothiocyanate > (2109) 64285-95-6 > (2109) CHB69151 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 1.5467 -3.9259 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9209 -4.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -3.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 -3.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -4.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -3.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -3.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -4.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 7 1 0 0 0 0 M END > (2110) 2110 > (2110) 1-Cbz-3-pyrrolidinone > (2110) 130312-02-6 > (2110) CHH16021 $$$$ -ISIS- 01071015322D 8 8 0 0 0 0 0 0 0 0999 V2000 3.5237 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -3.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -3.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -2.7739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -3.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -3.1164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -1.9108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 2 6 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2111) 2111 > (2111) 2-Amino-3-thiophenecarbonitrile > (2111) 4651-82-5 > (2111) CHH17641 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 3.4128 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -2.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -2.3216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8913 -1.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -1.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -2.6227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1924 -3.1443 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -2.9239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -2.1012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 3 6 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 2 10 1 0 0 0 0 M END > (2112) 2112 > (2112) 2-(Trifluoromethyl)phenylglycine > (2112) 240490-00-0 > (2112) CHB86092 $$$$ -ISIS- 01071015322D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4529 -1.7286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -1.6546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (2113) 2113 > (2113) 7-Fluoroisatin > (2113) 317-20-4 > (2113) CHB86172 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8405 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -2.1488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5338 -2.6704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -2.4500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -1.6273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -2.1488 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2114) 2114 > (2114) 3-(Trifluoromethyl)phenylethyl bromide > (2114) 1997-80-4 > (2114) CHB86182 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 4.4906 -8.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -7.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 -7.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 -6.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -6.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -7.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -8.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 -8.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 -6.2215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -8.5306 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2115) 2115 > (2115) 2-Fluorophenethyl bromide > (2115) 91319-54-9 > (2115) CHB86192 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.6239 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -1.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -1.0880 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0216 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -1.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -1.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -0.0448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 M END > (2116) 2116 > (2116) 2-Bromobenzenesulfonamide > (2116) 92748-09-9 > (2116) CHB86212 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2177 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -1.5050 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6154 -0.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -2.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -1.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.0597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 3 0 0 0 0 2 11 1 0 0 0 0 M END > (2117) 2117 > (2117) 2-Cyanobenzenesulfonamide > (2117) 73542-86-6 > (2117) CHB86222 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8027 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -1.8923 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2004 -1.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -1.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 0.5168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -1.2900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2118) 2118 > (2118) 2,4-Difluorobenzenesulfonamide > (2118) 13656-60-5 > (2118) CHB86232 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.9149 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.2513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -1.7728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -2.8160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2119) 2119 > (2119) N-methyl-2-bromo-4-fluorobenzamide > (2119) 923138-87-8 > (2119) CHB86242 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.0326 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -2.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -1.3222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -1.8438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4416 -1.2415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -1.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -2.4460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2120) 2120 > (2120) 4-(Trifluoromethyl)benzamide > (2120) 1891-90-3 > (2120) CHB86252 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.2176 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 1.2884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -0.7901 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -0.2705 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2121) 2121 > (2121) 3-Bromo-5-fluorobenzyl chloride > (2121) CHB00431 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.7728 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 0.2177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2122) 2122 > (2122) 4-Methylbenzyl chloride > (2122) 104-82-5 > (2122) CHB00441 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1656 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -0.6669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7656 -0.0669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -0.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -1.2669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 0.8919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2123) 2123 > (2123) 2-(Trifluoromethyl)benzyl chloride > (2123) 21742-00-7 > (2123) CHB00451 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2020 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.1866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1980 -0.4134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.1866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.7866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2124) 2124 > (2124) 4-(Trifluoromethyl)benzyl chloride > (2124) 939-99-1 > (2124) CHB00461 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6814 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -0.6678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2814 -1.2678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -0.0678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -0.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -0.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 0.8911 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2125) 2125 > (2125) 5-Fluoro-2-(trifluoromethyl)benzyl bromide > (2125) 239135-48-9 > (2125) CHB00471 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7113 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.3072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (2126) 2126 > (2126) 4-Chlorobenzyl cyanide > (2126) 140-53-4 > (2126) CHB09161 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 4.0852 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -0.3159 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1852 -0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 0.2037 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4852 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.7233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2127) 2127 > (2127) 3-Nitrobenzyl cyanide > (2127) 621-50-1 > (2127) CHB09171 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.8093 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 -0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 -1.3002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 0.4998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -0.7002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 1 10 1 0 0 0 0 M END > (2128) 2128 > (2128) 3,5-Dichlorobenzyl cyanide > (2128) 52516-37-7 > (2128) CHB09181 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.7270 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -0.5009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5270 -1.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.0991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.5009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 0.5384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 4 12 1 0 0 0 0 13 14 3 0 0 0 0 1 13 1 0 0 0 0 M END > (2129) 2129 > (2129) 3-Fluoro-5-(trifluoromethyl)benzyl cyanide > (2129) 239087-09-3 > (2129) CHB09191 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2989 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -0.7482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 0.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 0.8107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 4 11 2 0 0 0 0 6 12 1 0 0 0 0 2 4 1 0 0 0 0 M END > (2130) 2130 > (2130) 2-Chlorobenzoylacetonitrile > (2130) 40018-25-5 > (2130) CHB09211 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.4908 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2131) 2131 > (2131) 3-Methylphenylacetic acid > (2131) 621-36-3 > (2131) CHB15591 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 5.8440 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 -0.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -0.7178 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2132) 2132 > (2132) 4-(Bromomethyl)phenylacetic acid > (2132) 13737-36-5 > (2132) CHB15611 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5364 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 -1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 1.3376 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2133) 2133 > (2133) 2-(Chloromethyl)phenylacetic acid > (2133) 95335-46-9 > (2133) CHB15621 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7544 -0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 0.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -0.4365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 0.7635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2134) 2134 > (2134) 4-Chloro-3-fluorophenylacetic acid > (2134) 865451-00-9 > (2134) CHB15631 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2232 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 -0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -1.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 0.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2135) 2135 > (2135) 4-Chloro-2-fluorophenylacetic acid > (2135) 194240-75-0 > (2135) CHB15641 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.9636 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 0.9207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -1.1578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2136) 2136 > (2136) 2-Chloro-6-fluorophenylacetic acid > (2136) 37777-76-7 > (2136) CHB15651 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 3.6986 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 0.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -0.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -0.2927 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1398 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.0073 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1398 0.9073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2137) 2137 > (2137) 4-Chloro-3-nitrophenylacetic acid > (2137) 37777-68-7 > (2137) CHB15661 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3895 -0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -0.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 0.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -0.6865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 2 11 1 0 0 0 0 5 13 1 0 0 0 0 M END > (2138) 2138 > (2138) 5-Fluoro-2-methoxyphenylacetic acid > (2138) 383134-85-8 > (2138) CHB15671 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 4.6971 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -0.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -0.3197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7991 0.1999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -0.8393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -0.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.9197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 1 0 0 0 0 6 15 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2139) 2139 > (2139) 2-Fluoro-3-(trifluoromethyl)phenylacetic acid > (2139) 178748-05-5 > (2139) CHB15681 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 2.3092 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 0.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 -0.4661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6073 -0.9857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 0.0536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 -0.7661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 0.7339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 11 1 0 0 0 0 6 15 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2140) 2140 > (2140) 2-Fluoro-5-(trifluoromethyl)phenylacetic acid > (2140) 220227-66-7 > (2140) CHB15691 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 2.4283 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (2141) 2141 > (2141) 2,4,6-Trimethylphenylacetic acid > (2141) 52629-46-6 > (2141) CHB15711 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0368 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -1.2562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2142) 2142 > (2142) 2-Fluorophenylpropionic acid > (2142) 1643-26-1 > (2142) CHB18401 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 4.7695 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9518 -1.1133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -0.8937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -0.0741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 8 12 1 0 0 0 0 3 6 1 0 0 0 0 M END > (2143) 2143 > (2143) 3-(Trifluoromethyl)phenylpropionic acid > (2143) 585-50-2 > (2143) CHB18402 $$$$ -ISIS- 01071015322D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1520 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.0321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4520 0.5679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -0.0321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.6321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 9 12 1 0 0 0 0 3 6 1 0 0 0 0 M END > (2144) 2144 > (2144) 4-(Trifluoromethyl)phenylpropionic acid > (2144) 53473-36-2 > (2144) CHB18403 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 1.9570 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 0.5806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 M END > (2145) 2145 > (2145) 2-Fluorobenzaldehyde > (2145) 446-52-6 > (2145) CHB19071 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 3.8723 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -0.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -0.9322 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (2146) 2146 > (2146) 3-Fluorobenzaldehyde > (2146) 456-48-4 > (2146) CHB19081 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 3.7152 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -0.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -0.2480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (2147) 2147 > (2147) 4-Fluorobenzaldehyde > (2147) 459-57-4 > (2147) CHB19091 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2070 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -1.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 M END > (2148) 2148 > (2148) 2-Hydroxybenzaldehyde > (2148) 90-02-8 > (2148) CHB19111 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 4.6673 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -0.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -0.2506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2673 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2149) 2149 > (2149) 4-tert-Butylbenzaldehyde > (2149) 939-97-9 > (2149) CHB19121 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6720 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -0.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -0.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2150) 2150 > (2150) 4-Acetoxybenzaldehyde > (2150) 878-00-2 > (2150) CHB19131 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.0338 0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 -0.7723 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2151) 2151 > (2151) 3-Bromo-2-hydroxybenzaldehyde > (2151) 1829-34-1 > (2151) CHB19141 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.6542 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -0.4109 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2152) 2152 > (2152) 4-Bromo-2-methylbenzaldehyde > (2152) 24078-12-4 > (2152) CHB19151 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1651 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 0.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 1.8306 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2153) 2153 > (2153) 3-Bromo-4-methoxybenzaldehyde > (2153) 34841-06-0 > (2153) CHB19161 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3380 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.3252 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2154) 2154 > (2154) 2-Bromo-5-methoxybenzaldehyde > (2154) 7507-86-0 > (2154) CHB19171 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.0598 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 0.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.6813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2155) 2155 > (2155) 4-Fluoro-3-methylbenzaldehyde > (2155) 135427-08-6 > (2155) CHB19181 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.2456 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 -0.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2156) 2156 > (2156) 4-Hydroxy-2-methylbenzaldehyde > (2156) 41438-18-0 > (2156) CHB19191 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1851 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 -0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -0.3575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4851 -0.3575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -0.8772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 1.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 9 1 0 0 0 0 13 14 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2157) 2157 > (2157) 3-Methoxy-4-(difluoromethoxy)benzaldehyde > (2157) 162401-70-9 > (2157) CHB19211 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 2.9996 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -0.2972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3800 -0.5972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.0028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.8168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 0.2224 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 3 9 1 0 0 0 0 6 14 1 0 0 0 0 M END > (2158) 2158 > (2158) 5-Bromo-2-(trifluoromethoxy)benzaldehyde > (2158) 923281-52-1 > (2158) CHB19221 $$$$ -ISIS- 01071015322D 17 18 0 0 0 0 0 0 0 0999 V2000 0.5758 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -0.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 3 17 1 0 0 0 0 M END > (2159) 2159 > (2159) 2-Methyl-4-benzyloxybenzaldehyde > (2159) 101093-56-5 > (2159) CHB19231 $$$$ -ISIS- 01071015322D 9 9 0 0 0 0 0 0 0 0999 V2000 3.6137 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -1.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 M END > (2160) 2160 > (2160) 3-Methylbenzonitrile > (2160) 620-22-4 > (2160) CHB27791 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7115 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -0.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -1.9194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6115 -1.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -2.4391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2161) 2161 > (2161) 2-Nitrobenzonitrile > (2161) 612-24-8 > (2161) CHB27811 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4052 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -0.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 0.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2162) 2162 > (2162) 2-(Hydroxymethyl)benzonitrile > (2162) 89942-45-0 > (2162) CHB27821 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1755 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 1.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2163) 2163 > (2163) 3,4-Diaminobenzonitrile > (2163) 17626-40-3 > (2163) CHB27831 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4364 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -0.2879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2164) 2164 > (2164) 2,3-Dimethylbenzonitrile > (2164) 5724-56-1 > (2164) CHB27841 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6124 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 0.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2165) 2165 > (2165) 2,5-Dimethoxybenzonitrile > (2165) 5312-97-0 > (2165) CHB27851 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0542 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.6331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 1.6723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 1.6723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2166) 2166 > (2166) 2-Amino-3-fluorobenzonitrile > (2166) 115661-37-5 > (2166) CHB27861 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3995 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 1.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 1.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.9366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -0.1026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 1.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2167) 2167 > (2167) 3-Amino-5-fluorobenzonitrile > (2167) 210992-28-2 > (2167) CHB27871 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9150 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -0.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 0.0502 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1634 -0.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 0.3502 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1634 1.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2168) 2168 > (2168) 4-Amino-3-nitrobenzonitrile > (2168) 6393-40-4 > (2168) CHB27881 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3166 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -0.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 0.6563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -0.5437 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2169) 2169 > (2169) 5-Bromo-2-chlorobenzonitrile > (2169) 57381-44-9 > (2169) CHB27891 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4460 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -0.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -0.1786 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2170) 2170 > (2170) 4-Bromo-2-methoxybenzonitrile > (2170) 330793-38-9 > (2170) CHB27911 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4882 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 0.7357 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2171) 2171 > (2171) 2-Chloro-4-methoxybenzonitrile > (2171) 127666-99-3 > (2171) CHB27921 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.3852 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.3911 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 0.3911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2172) 2172 > (2172) 3-Chloro-2-(bromomethyl)benzonitrile > (2172) 77533-18-7 > (2172) CHB27931 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 2.7583 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -0.5857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 0.4536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2173) 2173 > (2173) 3-Fluoro-2-methylbenzonitrile > (2173) 185147-06-2 > (2173) CHB27941 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0820 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -0.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 0.7661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2174) 2174 > (2174) 2-Fluoro-4-methoxybenzonitrile > (2174) 94610-82-9 > (2174) CHB27951 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.5395 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 1.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 0.0806 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4395 -0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 0.6002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7395 0.0806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 9 1 0 0 0 0 6 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2175) 2175 > (2175) 5-Fluoro-2-nitrobenzonitrile > (2175) 50594-78-0 > (2175) CHB27961 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4898 0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -0.3857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3898 -0.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 0.1339 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2898 -1.4249 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 9 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2176) 2176 > (2176) 4-Fluoro-2-nitrobenzonitrile > (2176) 80517-21-1 > (2176) CHB27971 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1958 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 0.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 1.1411 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 1.1411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2177) 2177 > (2177) 3-Fluoro-2-(bromomethyl)benzonitrile > (2177) 635723-84-1 > (2177) CHB27981 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.1792 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 1.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.2706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3792 0.8706 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.3294 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.2706 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.7687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2178) 2178 > (2178) 3-Fluoro-5-(trichloromethyl)benzonitrile > (2178) CHB27991 $$$$ -ISIS- 01071015322D 16 17 0 0 0 0 0 0 0 0999 V2000 4.5219 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 1.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -0.1267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 3 16 1 0 0 0 0 M END > (2179) 2179 > (2179) 2-Fluoro-6-phenyloxybenzonitrile > (2179) 175204-06-5 > (2179) CHB28011 $$$$ -ISIS- 01071015322D 13 13 0 0 0 0 0 0 0 0999 V2000 4.6439 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 2.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 0.5267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2439 -0.0733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 1.1267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 0.5267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -0.5126 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 9 1 0 0 0 0 5 13 1 0 0 0 0 M END > (2180) 2180 > (2180) 4-Chloro-2-(trifluoromethyl)benzonitrile > (2180) 320-41-2 > (2180) CHB28021 $$$$ -ISIS- 01071015322D 14 14 0 0 0 0 0 0 0 0999 V2000 5.3844 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 0.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.6929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0863 1.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 0.1733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.9929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 1.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 M END > (2181) 2181 > (2181) 4-Amino-3-(trifluoromethoxy)benzonitrile > (2181) 175278-23-6 > (2181) CHB28031 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7648 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -0.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -0.1071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 1.0929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 1.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2182) 2182 > (2182) 4-Amino-2,5-difluorobenzonitrile > (2182) 112279-61-5 > (2182) CHB28041 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9870 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.2009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 0.9991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 0.9991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2183) 2183 > (2183) 4-Chloro-2,5-difluorobenzonitrile > (2183) 135748-35-5 > (2183) CHB28051 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.4178 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 -0.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 0.6946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -1.3838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2184) 2184 > (2184) 2,5-Difluoro-4-methoxybenzonitrile > (2184) 1007605-44-8 > (2184) CHB28061 $$$$ -ISIS- 01071015322D 12 11 0 0 0 0 0 0 0 0999 V2000 2.7583 0.4562 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6583 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -0.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 0.4562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4583 -1.1026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 0.9759 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (2185) 2185 > (2185) Sodium 2,5-difluorobenzoate > (2185) 522651-42-9 > (2185) CHB38662 $$$$ -ISIS- 01071015322D 14 13 0 0 0 0 0 0 0 0999 V2000 3.7592 0.2813 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.7200 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 0.5813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6415 0.2813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9415 -0.2383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.0187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (2186) 2186 > (2186) Sodium 3-(trifluoromethyl)benzoate > (2186) 69226-41-1 > (2186) CHB38663 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2187) 2187 $$$$ -ISIS- 01071015322D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2188) 2188 $$$$ -ISIS- 01071015322D 15 14 0 0 0 0 0 0 0 0999 V2000 2.7395 -0.6455 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6395 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -0.6455 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2395 -1.1651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -1.1651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -0.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 0.9134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 0.9134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (2189) 2189 > (2189) Sodium 2,3,4,5,6-pentafluorobenzoate > (2189) 4830-57-3 > (2189) CHB38666 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.2318 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 0.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -0.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 0.6608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2190) 2190 > (2190) 3-Aminobenzoic acid > (2190) 99-05-8 > (2190) CHB39531 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 3.9114 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 -0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 0.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2191) 2191 > (2191) 3-Methylbenzoic acid > (2191) 99-04-7 > (2191) CHB39541 $$$$ -ISIS- 01071015322D 10 10 0 0 0 0 0 0 0 0999 V2000 4.4311 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2192) 2192 > (2192) 4-Methylbenzoic acid > (2192) 99-94-5 > (2192) CHB39551 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 3.0273 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 1.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -0.6642 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5077 -0.3642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 -0.9642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -1.1838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8273 0.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -0.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 14 1 0 0 0 0 M END > (2193) 2193 > (2193) 3.5-Bis(trifluoromethyl)benzoic acid > (2193) 725-89-3 > (2193) CHB39561 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 2.1958 0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 1.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 0.5197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5958 -0.0803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 1.1197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 0.5197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.5589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2762 1.2589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 2.0786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 1.8589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 3 14 1 0 0 0 0 M END > (2194) 2194 > (2194) 2,4-Bis(trifluoromethyl)benzoic acid > (2194) 32890-87-2 > (2194) CHB39571 $$$$ -ISIS- 01071015322D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0439 1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 0.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 0.1143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2439 0.7143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.4857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 0.1143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 0.1143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6439 0.7143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 0.1143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -0.4857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 3 14 1 0 0 0 0 M END > (2195) 2195 > (2195) 2,5-Bis(trifluoromethyl)benzoic acid > (2195) 42580-42-7 > (2195) CHB39581 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7335 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 0.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 0.1529 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 1.1921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2196) 2196 > (2196) 3-Amino-4-bromobenzoic acid > (2196) 2840-29-1 > (2196) CHB39591 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.1302 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 0.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 0.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -0.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 0.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2197) 2197 > (2197) 2-Amino-5-methylbenzoic acid > (2197) 2941-78-8 > (2197) CHB39611 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2318 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 1.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2198) 2198 > (2198) 3-Amino-2-methylbenzoic acid > (2198) 52130-17-3 > (2198) CHB39621 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2523 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.4767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -0.6017 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2199) 2199 > (2199) 5-Bromo-2-chlorobenzoic acid > (2199) 21739- 92-4 > (2199) CHB39631 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.5023 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 1.0696 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -1.0088 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2200) 2200 > (2200) 5-Bromo-2-iodobenzoic acid > (2200) 21740-00-1 > (2200) CHB39641 $$$$ -ISIS- 01071015322D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2648 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -1.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -0.6529 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2201) 2201 > (2201) 4-Bromo-2-methoxybenzoic acid > (2201) 72135-36-5 > (2201) CHB39651 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.8999 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 0.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 0.6921 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2202) 2202 > (2202) 2-Bromo-4-methylbenzoic acid > (2202) 7697-27-0 > (2202) CHB39661 $$$$ -ISIS- 01071015322D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7039 0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -0.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 0.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 1.1069 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -0.9715 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2203) 2203 > (2203) 5-Chloro-2-iodobenzoic acid > (2203) 13421-00-6 > (2203) CHB39671 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 4.3802 0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -0.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 1.1799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2204) 2204 > (2204) 2-Chloro-5-methylbenzoic acid > (2204) 6342-60-5 > (2204) CHB39681 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 5.5052 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4052 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3052 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4052 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 0.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 1.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 1.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2205) 2205 > (2205) 2-Chloro-6-methylbenzoic acid > (2205) 21327-86-6 > (2205) CHB39691 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8497 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 -0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 0.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -1.4562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 1.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 3 0 0 0 0 4 11 1 0 0 0 0 M END > (2206) 2206 > (2206) 3-Cyano-5-fluorobenzoic acid > (2206) 327056-74-6 > (2206) CHB39711 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6208 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 0.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 1.4421 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 0.4029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2207) 2207 > (2207) 4-Fluoro-2-iodobenzoic acid > (2207) 56096-89-0 > (2207) CHB39721 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 4.5364 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 1.1165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2208) 2208 > (2208) 2-Fluoro-6-methylbenzoic acid > (2208) 90259-27-1 > (2208) CHB39731 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 6.3378 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 0.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 -0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 1.2075 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9378 1.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 1.7272 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5378 -0.8709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2209) 2209 > (2209) 3-Fluoro-5-nitrobenzoic acid > (2209) 14027-75-9 > (2209) CHB39741 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 4.0854 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -0.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 -0.3619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7854 -0.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 0.1577 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8854 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2210) 2210 > (2210) 3-Methyl-4-nitrobenzoic acid > (2210) 3113-71-1 > (2210) CHB39751 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 2.8833 -0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -0.5017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2833 -1.1017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 0.0983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -0.5017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 0.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 4 14 1 0 0 0 0 M END > (2211) 2211 > (2211) 3-Amino-4-(trifluoromethyl)benzoic acid > (2211) 125483-00-3 > (2211) CHB39761 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8815 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2600 0.1554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 1.1946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 0.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -0.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (2212) 2212 > (2212) 4-Bromo-3-(trifluoromethyl)benzoic acid > (2212) 161622-14-6 > (2212) CHB39771 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 2.6020 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -0.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -0.0419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0020 -0.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 0.5581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.0419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 0.9973 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1020 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 0.9973 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (2213) 2213 > (2213) 3-Nitro-4-(trifluoromethyl)benzoic acid > (2213) 320-38-7 > (2213) CHB39781 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 5.1044 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4044 -0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4044 0.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.3967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 0.3575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 -0.6818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2214) 2214 > (2214) 2-Amino-4,5-difluorobenzoic acid > (2214) 83506-93-8 > (2214) CHB39791 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 4.2919 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 0.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 1.8821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 0.8429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -0.1963 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2215) 2215 > (2215) 2-Bromo-4,5-difluorobenzoic acid > (2215) 64695-84-7 > (2215) CHB39811 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 3.8948 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 1.7246 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4948 1.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 2.2443 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0948 -0.3538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3948 -0.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -0.3538 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2948 -0.3538 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 13 1 0 0 0 0 3 16 1 0 0 0 0 M CHG 4 10 1 12 -1 13 1 15 -1 M END > (2216) 2216 > (2216) 2-Bromo-3,5-dinitrobenzoic acid > (2216) 116529-60-3 > (2216) CHB39821 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.3895 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 0.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -0.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 1.3569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.7215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 1.3569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2217) 2217 > (2217) 2,6-Dichloro-3-fluorobenzoic acid > (2217) 178817-78-0 > (2217) CHB39831 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2218) 2218 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8250 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 0.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 1.0671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 1.0671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2219) 2219 > (2219) 2,3-Difluoro-4-hydroxybenzoic acid > (2219) 175968-39-5 > (2219) CHB39851 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.2770 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 1.2884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 1.2884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 0.2491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -0.7901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -0.7901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > (2220) 2220 > (2220) Pentafluorobenzoic acid > (2220) 602-94-8 > (2220) CHB39861 $$$$ -ISIS- 01071015332D 14 13 0 0 0 0 0 0 0 0999 V2000 3.6957 1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 2.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 2.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 1.1260 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > (2221) 2221 > (2221) 11-Bromoundecanoic acid > (2221) 2834-05-1 > (2221) CHB39871 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5125 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 0.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2222) 2222 > (2222) 2,4-Dihydroxybenzoic acid > (2222) 89-86-1 > (2222) CHB39881 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.9980 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -0.0448 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2223) 2223 > (2223) 4-Methylbenzoyl chloride > (2223) 874-60-2 > (2223) CHB48861 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.8730 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2224) 2224 > (2224) 2,4-Dimethylbenzoyl chloride > (2224) 21900-42-5 > (2224) CHB48871 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 2.0439 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 0.1018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -0.4178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4439 -1.0178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.1822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -0.4178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 0.6214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1243 0.3214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.1411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 0.9214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 3 14 1 0 0 0 0 M END > (2225) 2225 > (2225) 2,4-Bis(trifluoromethyl)benzoyl chloride > (2225) 53130-43-1 > (2225) CHB48881 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 5.1192 0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 0.6010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 0.3010 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0407 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.6010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0407 1.5010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2226) 2226 > (2226) 4-Chloro-3-nitrobenzoyl chloride > (2226) 38818-50-7 > (2226) CHB48891 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1033 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -0.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 1.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 1.5227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2227) 2227 > (2227) 2-Fluoro-5-methylbenzoyl chloride > (2227) 21900-39-0 > (2227) CHB48911 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6252 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 0.4390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 -0.0806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2228) 2228 > (2228) 4-Fluoro-3-methylbenzoyl chloride > (2228) 455-84-5 > (2228) CHB48921 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1021 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 0.6437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 1.1634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -0.9151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 0.1241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2229) 2229 > (2229) 4-Chloro-2,5-difluorobenzoyl chloride > (2229) 132794-08-2 > (2229) CHB48931 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0002 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -0.9580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 0.6009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 0.6009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -0.4384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -1.4776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -1.4776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > (2230) 2230 > (2230) Pentafluorobenzoyl chloride > (2230) 2251-50-5 > (2230) CHB48941 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1953 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 -0.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -0.4599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8561 -0.9795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -0.1599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 0.0597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 1 7 1 0 0 0 0 M END > (2231) 2231 > (2231) (Trifluoromethoxy)benzene > (2231) 456-55-3 > (2231) CHB54411 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8658 -0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 0.3919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -0.6473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2232) 2232 > (2232) 1,2-Dichlorobenzene > (2232) 95-50-1 > (2232) CHB54421 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8842 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.2386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -1.2386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2233) 2233 > (2233) 1,3-Dichlorobenzene > (2233) 541-73-1 > (2233) CHB54431 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.3220 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.3598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -0.6794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2234) 2234 > (2234) 1,2-Difluorobenzene > (2234) 367-11-3 > (2234) CHB54441 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.4625 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2235) 2235 > (2235) 1,4-Dimethylbenzene > (2235) 106-42-3 > (2235) CHB54451 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.3218 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2236) 2236 > (2236) 1-Bromo-4-fluorobenzene > (2236) 460-00-4 > (2236) CHB54461 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7779 0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.1761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -0.1761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2237) 2237 > (2237) 1-Chloro-3-fluorobenzene > (2237) 625-98-9 > (2237) CHB54471 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3530 -0.1267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2470 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.4733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -0.7267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.1267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 0.9125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2238) 2238 > (2238) 2-Bromobenzotrifluoride > (2238) 392-83-6 > (2238) CHB54481 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8771 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -0.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 -0.0849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9013 0.4347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -0.6045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.2151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.3849 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 7 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2239) 2239 > (2239) 1-Bromo-3-(trifluoromethoxy)benzene > (2239) 2252-44-0 > (2239) CHB54491 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8469 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 -0.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -0.6455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0531 -1.1651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -0.6455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 0.9134 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2240) 2240 > (2240) 1-Bromo-2-(difluoromethoxy)benzene > (2240) 175278-33-8 > (2240) CHB54511 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3321 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2241) 2241 > (2241) 1,3,4-Trimethylbenzene > (2241) 95-63-6 > (2241) CHB54521 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1635 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -1.5236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2242) 2242 > (2242) 1-Bromo-2,3-dimethylbenzene > (2242) 576-23-8 > (2242) CHB54531 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7154 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -0.9635 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2243) 2243 > (2243) 1-Bromo-2,5-dimethylbenzene > (2243) 553-94-6 > (2243) CHB54541 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4062 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -1.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -0.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2244) 2244 > (2244) 1-Bromo-2,6-dimethylbenzene > (2244) 576-22-7 > (2244) CHB54551 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.6186 1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 0.3002 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9403 -0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 0.6002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1382 0.3002 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1382 -0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 0.6002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1382 1.5002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 10 1 0 0 0 0 1 13 1 0 0 0 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END > (2245) 2245 > (2245) 1-Bromo-2,4-dinitrobenzene > (2245) 584-48-5 > (2245) CHB54561 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3317 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 2.8263 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2683 3.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 1.7871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8317 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 2.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 0.7478 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 1 15 1 0 0 0 0 M END > (2246) 2246 > (2246) 1-Bromo-3,5-di-tert-butylbenzene > (2246) 22385-77-9 > (2246) CHB54571 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0591 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 0.0250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 0.0250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 1.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2247) 2247 > (2247) 1-Chloro-2,4-difluorobenzene > (2247) 1435-44-5 > (2247) CHB54581 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.0936 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 0.3974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 2.4759 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 1.4366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2248) 2248 > (2248) 1-Chloro-3,5-difluorobenzene > (2248) 1435-43-4 > (2248) CHB54591 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0719 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 -0.7267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 0.3125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9719 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 0.8321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2249) 2249 > (2249) 2-Chloro-5-fluoronitrobenzene > (2249) 345-17-5 > (2249) CHB54611 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6532 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 0.9975 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 2.0367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 0.9975 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5532 0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 1.5171 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2250) 2250 > (2250) 3-Chloro-4-fluoronitrobenzene > (2250) 350-30-1 > (2250) CHB54621 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5701 -0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 0.9108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 0.9108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -0.1284 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4701 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 0.3912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2251) 2251 > (2251) 3-Chloro-2-fluoronitrobenzene > (2251) 2106-49-2 > (2251) CHB54631 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8246 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 0.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 1.2123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7558 1.5123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 0.9123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 1.7319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 -0.3465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 0.6927 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7246 1.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 0.1731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 13 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (2252) 2252 > (2252) 3-Chloro-4-(trifluoromethoxy)nitrobenzene > (2252) 158579-81-8 > (2252) CHB54641 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1013 0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 -0.1903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 1.8882 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.8490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0013 0.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 1.3686 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2253) 2253 > (2253) 2-Bromo-5-chloronitrobenzene > (2253) 41513-04-6 > (2253) CHB54651 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.2451 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 0.2466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 1.2858 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 0.2466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1451 -0.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 0.7662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2254) 2254 > (2254) 3-Bromo-4-chloronitrobenzene > (2254) 16588-26-4 > (2254) CHB54661 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2937 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 -0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 0.4063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6063 -0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 0.9259 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2255) 2255 > (2255) 3,5-Dimethylnitrobenzene > (2255) 99-12-7 > (2255) CHB54671 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9843 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 0.7388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5157 0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 1.2584 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5157 -0.3004 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8157 0.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.8200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2843 -1.3397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 1 13 1 0 0 0 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END > (2256) 2256 > (2256) 1-Fluoro-3,4-dinitrobenzene > (2256) 364-53-4 > (2256) CHB54681 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4898 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -0.7580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 1.3205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 0.2813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 0.2813 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3898 0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -0.2384 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2257) 2257 > (2257) 4,5-Dichloro-2-fluoronitrobenzene > (2257) 2339-78-8 > (2257) CHB54691 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1770 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 1.3688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2258) 2258 > (2258) 1,3-Dimethyl-4-fluorobenzene > (2258) 452-65-3 > (2258) CHB54711 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4480 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 0.0365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2259) 2259 > (2259) 1,2-Dimethyl-4-fluorobenzene > (2259) 452-64-2 > (2259) CHB54721 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8653 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 0.9661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4653 1.4857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.6661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 1.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -0.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6347 -0.6732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -0.0732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.5268 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -1.1124 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 11 1 0 0 0 0 1 15 1 0 0 0 0 M END > (2260) 2260 > (2260) 1-Bromo-3,5-bis(trifluoromethyl)benzene > (2260) 328-70-1 > (2260) CHB54731 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6360 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 0.0929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9620 0.3929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -0.5071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 0.9929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -0.8071 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 7 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2261) 2261 > (2261) 1-Bromo-3-fluoro-4-(difluoromethoxy)benzene > (2261) 147992-27-6 > (2261) CHB54741 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2298 -0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -0.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.4723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3683 -0.1723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.9919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 0.0473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 0.4277 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 -0.7723 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 7 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2262) 2262 > (2262) 1-Bromo-2-iodo-5-(trifluoromethoxy)benzene > (2262) 883546-30-3 > (2262) CHB54751 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2451 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.5010 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.5010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 0.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2263) 2263 > (2263) 1-Bromo-4-chloro-2-iodobenzene > (2263) 148836-41-3 > (2263) CHB54761 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3548 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -0.6589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2433 -0.3589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -1.1786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -0.1393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.2411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -0.9589 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 7 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2264) 2264 > (2264) 1-Bromo-2-chloro-5-(trifluoromethoxy)benzene > (2264) 468075-00-5 > (2264) CHB54771 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5711 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.8196 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 0.3804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -0.8196 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2265) 2265 > (2265) 1-Bromo-2-fluoro-5-iodobenzene > (2265) 811842-30-5 > (2265) CHB54781 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8826 0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -0.7884 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -0.7884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 0.4116 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2266) 2266 > (2266) 1-Bromo-2-fluoro-4-iodobenzene > (2266) 136434-77-0 > (2266) CHB54791 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5532 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -0.6169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 0.4223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 0.4223 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -0.6169 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2267) 2267 > (2267) 1-Bromo-3-chloro-2,4-difluorobenzene > (2267) 201849-13-0 > (2267) CHB54811 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1380 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.0071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -1.0713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -0.0321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.0321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2268) 2268 > (2268) 1-Bromo-4-chloro-2,6-difluorobenzene > (2268) 883546-16-5 > (2268) CHB54821 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7942 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 1.1634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -0.9151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 0.1241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.1241 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2269) 2269 > (2269) 1-Bromo-4-chloro-3,5-difluorobenzene > (2269) 176673-72-6 > (2269) CHB54831 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3439 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.2804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 1.3196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 0.2804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -0.7588 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2270) 2270 > (2270) 1-Bromo-2-chloro-3,5-difluorobenzene > (2270) 187929-82-4 > (2270) CHB54841 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7167 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 1.1634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 0.1241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.1241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 -0.9151 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2271) 2271 > (2271) 1-Bromo-2,5-dichloro-3-fluorobenzene > (2271) 202865-57-4 > (2271) CHB54851 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0827 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 -0.7312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6808 -0.4312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 -1.3312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -1.6312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 7 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2272) 2272 > (2272) 1-Bromo-3-methyl-4-(difluoromethoxy)benzene > (2272) 888327-32-0 > (2272) CHB54861 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3729 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 0.0277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9710 0.3277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -0.4919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 -0.2723 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 0.9277 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2273) 2273 > (2273) 1-Bromo-2-iodo-4-(trifluoromethoxy)benzene > (2273) CHB54871 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6395 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.2031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -1.2424 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2274) 2274 > (2274) 1-Bromo-3,5-dimethyl-2-fluorobenzene > (2274) 344-16-1 > (2274) CHB54881 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2755 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -0.8125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -2.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.8125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2275) 2275 > (2275) 1-Bromo-3,5-diethyl-4-iodobenzene > (2275) 942475-12-9 > (2275) CHB54891 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7755 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.2187 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -0.2187 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2276) 2276 > (2276) 1-Bromo-3,5-dimethyl-4-iodobenzene > (2276) 260355-37-1 > (2276) CHB54911 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1882 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -0.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 0.4802 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -0.7198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 -0.7198 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2277) 2277 > (2277) 1-Chloro-5-fluoro-2-iodobenzene > (2277) 101335-11-9 > (2277) CHB54921 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6960 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.4314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.6078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -1.4707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -0.4314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5960 0.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.9510 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2278) 2278 > (2278) 3,5-Dichloro-4-fluoronitrobenzene > (2278) 3107-19-5 > (2278) CHB54931 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6342 0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 0.3873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -0.8127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2279) 2279 > (2279) 2,5-Dichloro-1,4-dimethylbenzene > (2279) 1124-05-6 > (2279) CHB54941 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9942 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 -0.2821 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 0.7571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -1.3213 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -0.2821 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2280) 2280 > (2280) 1-Bromo-2,6-difluoro-4-iodobenzene > (2280) 155906-10-8 > (2280) CHB54951 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7221 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 -0.1259 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3779 0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -0.6455 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4779 0.9134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -1.1651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.1259 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2281) 2281 > (2281) 1-Bromo-3,5-difluoro-4-nitrobenzene > (2281) 147808-42-2 > (2281) CHB54961 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.1303 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 0.3911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (2282) 2282 > (2282) 2-Fluorotoluene > (2282) 95-52-3 > (2282) CHB54971 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.8238 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 -0.6946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 0.5054 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2283) 2283 > (2283) 4-Bromo-3-fluorotoluene > (2283) 452-74-4 > (2283) CHB54981 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4959 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -0.5938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2284) 2284 > (2284) 4-Fluorotoluene > (2284) 352-32-9 > (2284) CHB54991 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5233 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.3995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9017 0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2285) 2285 > (2285) 4-tert-butyloxytoluene > (2285) 15359-98-5 > (2285) CHB55011 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.5134 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -2.9708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4134 -3.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -2.4512 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2286) 2286 > (2286) 4-Nitrotoluene > (2286) 99-99-0 > (2286) CHB55021 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.7856 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -1.1197 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -1.1197 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2287) 2287 > (2287) 2,4-Dibromotoluene > (2287) 69321-60-4 > (2287) CHB55031 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2288) 2288 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8575 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -0.9010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -0.9010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2289) 2289 > (2289) 2-Bromo-4-fluorotoluene > (2289) 1422-53-3 > (2289) CHB55051 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0086 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -0.8821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 0.3179 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2290) 2290 > (2290) 2-Bromo-5-fluorotoluene > (2290) 452-63-1 > (2290) CHB55061 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0288 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -1.5401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.5384 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2291) 2291 > (2291) 3-Bromo-5-fluorotoluene > (2291) 202865-83-6 > (2291) CHB55071 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0065 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -0.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 0.3564 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2292) 2292 > (2292) 2-Bromo-5-methoxytoluene > (2292) 27060-75-9 > (2292) CHB55081 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3404 -0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -0.9261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -0.9261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2293) 2293 > (2293) 2-Chloro-4-fluorotoluene > (2293) 452-73-3 > (2293) CHB55091 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0876 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -0.2656 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8876 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -0.7852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9876 0.7736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2294) 2294 > (2294) 4-Chloro-3-nitrotoluene > (2294) 89-60-1 > (2294) CHB55111 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3385 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.7580 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 1.3205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2295) 2295 > (2295) 2-Chloro-6-iodotoluene > (2295) 42048-11-3 > (2295) CHB55121 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5772 2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 2.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 2.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 1.7438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 2.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.7438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2296) 2296 > (2296) 4-Bromo-5-chloro-2-fluorotoluene > (2296) 201849-17-4 > (2296) CHB55131 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4780 1.1866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8780 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 1.7866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.5866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 1.1866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.2259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2297) 2297 > (2297) 2-Chlorobenzotrifluoride > (2297) 88-16-4 > (2297) CHB55141 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0439 0.7491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4439 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 0.1491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.3491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 0.7491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 0.7491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2298) 2298 > (2298) 4-Chlorobenzotrifluoride > (2298) 98-56-6 > (2298) CHB55151 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2280 1.0920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6280 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 1.6920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.4920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 1.0920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 2.1312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2299) 2299 > (2299) 2-Fluorobenzotrifluoride > (2299) 392-85-8 > (2299) CHB55161 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9064 0.4991 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3064 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 -0.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 1.0991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 0.4991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 0.4991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2300) 2300 > (2300) 4-Fluorobenzotrifluoride > (2300) 402-44-8 > (2300) CHB55171 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5046 1.5151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9849 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 2.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 0.9955 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 2.0347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 1.2151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 1.5151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2301) 2301 > (2301) 3-Fluorobenzotrifluoride > (2301) 401-80-9 > (2301) CHB55181 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.6502 0.4991 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0502 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -0.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 1.0991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 0.4991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 0.4991 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2302) 2302 > (2302) 4-Iodobenzotrifluoride > (2302) 455-13-0 > (2302) CHB55191 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 2.8360 0.1251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3164 0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -0.3945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 0.6447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -0.1749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 0.1251 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7576 -0.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.4251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2303) 2303 > (2303) 3-Nitrobenzotrifluoride > (2303) 98-46-4 > (2303) CHB55211 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 2.0751 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -0.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2751 0.3179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -0.8821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -0.2821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -0.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6751 0.3179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -0.2821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -0.8821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2304) 2304 > (2304) 1,4-Bis(trifluoromethyl)benzene > (2304) 433-19-2 > (2304) CHB55221 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.4322 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 0.1401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4266 0.6597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -0.3795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -0.1599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 0.1401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2519 0.6597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -0.1599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -0.3795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2305) 2305 > (2305) 1,3-Bis(trifluoromethyl)benzene > (2305) 402-31-3 > (2305) CHB55231 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0792 -0.1571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5208 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -0.1571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 0.4429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -0.7571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.1571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 0.8821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2306) 2306 > (2306) 3,4-Dichlorobenzotrifluoride > (2306) 328-84-7 > (2306) CHB55241 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0186 0.2795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5814 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 0.2795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 0.8795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -0.3205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 0.2795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 1.3187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2307) 2307 > (2307) 3,4-Difluorobenzotrifluoride > (2307) 32137-19-2 > (2307) CHB55251 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4415 0.3161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0781 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 0.0161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 0.8357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.2036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 1.5161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 0.3161 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (2308) 2308 > (2308) 5-Bromo-2-chlorobenzotrifluoride > (2308) 445-01-2 > (2308) CHB55261 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0811 0.4670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4811 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 0.4670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 1.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 -0.1330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 0.4670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 1.5062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2309) 2309 > (2309) 2-Bromo-4-fluorobenzotrifluoride > (2309) 393-37-3 > (2309) CHB55271 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0395 -0.4348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5591 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.7348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 0.0848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -0.9544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -0.4348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 0.7652 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2310) 2310 > (2310) 2-Bromo-5-fluorobenzotrifluoride > (2310) 40161-55-5 > (2310) CHB55281 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2809 -0.5330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3191 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.5330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -1.1330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 0.5062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -0.5330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2311) 2311 > (2311) 4-Bromo-2-fluorobenzotrifluoride > (2311) 142808-15-9 > (2311) CHB55291 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.6181 -0.1223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1377 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -0.4223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 0.3973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -0.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 1.0777 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 3 13 1 0 0 0 0 M END > (2312) 2312 > (2312) 2-Bromo-5-methoxybenzotrifluoride > (2312) 261952-20-9 > (2312) CHB55311 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.6254 0.0831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2254 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 0.0831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 0.6831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -0.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 1.1223 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5254 1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 1.1223 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0254 0.0831 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 5 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2313) 2313 > (2313) 4-Bromo-2-nitrobenzotrifluoride > (2313) 251115-21-6 > (2313) CHB55321 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1485 0.3002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6289 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 0.0002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -0.2194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 0.8198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 0.3002 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0701 -0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 0.6002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0701 1.5002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2314) 2314 > (2314) 4-Bromo-3-nitrobenzotrifluoride > (2314) 349-03-1 > (2314) CHB55331 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3246 0.1152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2754 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 0.1152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 0.7152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -0.4848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 1.1544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5754 1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 1.1544 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4754 -0.9240 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 6 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2315) 2315 > (2315) 5-Bromo-2-nitrobenzotrifluoride > (2315) 344-38-7 > (2315) CHB55341 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4610 0.3938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9414 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 0.6938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -0.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.9134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 0.3938 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6174 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 0.0938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4610 -0.8062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 3 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2316) 2316 > (2316) 2-Bromo-5-nitrobenzotrifluoride > (2316) 367-67-9 > (2316) CHB55351 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.9156 -0.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3156 -0.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -0.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -0.0411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -0.6411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 0.5589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 0.9982 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4156 1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 0.9982 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1156 -1.0803 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2317) 2317 > (2317) 3-Bromo-5-nitrobenzotrifluoride > (2317) 630125-49-4 > (2317) CHB55361 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2423 -0.1990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7227 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -0.4990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -0.7186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 0.3207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -0.1990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8362 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 0.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8362 1.0010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2318) 2318 > (2318) 4-Chloro-3-nitrobenzotrifluoride > (2318) 121-17-5 > (2318) CHB55371 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8673 0.0502 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3477 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -0.2498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -0.4694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 0.5698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 0.0502 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2112 -0.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 0.3502 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2112 1.2502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2319) 2319 > (2319) 4-Fluoro-3-nitrobenzotrifluoride > (2319) 367-86-2 > (2319) CHB55381 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7814 0.2714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3814 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 0.2714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 0.8714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -0.3286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 1.3107 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6814 1.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 1.3107 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5814 -0.7678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 6 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2320) 2320 > (2320) 5-Fluoro-2-nitrobenzotrifluoride > (2320) 393-09-9 > (2320) CHB55391 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8673 1.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3477 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.5929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 1.6321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 1.1125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2112 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 0.8125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8673 -0.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 3 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2321) 2321 > (2321) 2-Fluoro-5-nitrobenzotrifluoride > (2321) 400-74-8 > (2321) CHB55411 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.5860 0.7260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0664 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 0.2064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.2456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 0.7260 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4924 1.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 0.4260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5860 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 3 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2322) 2322 > (2322) 2-Methyl-5-nitrobenzotrifluoride > (2322) 89976-12-5 > (2322) CHB55421 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.5792 -0.0444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0208 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.6444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -0.0444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 0.5556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.9949 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5792 0.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 1.5145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2208 -1.0836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -0.0444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 6 14 1 0 0 0 0 5 15 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2323) 2323 > (2323) 4,5-Dichloro-2-nitrobenzotrifluoride > (2323) 50594-31-5 > (2323) CHB55431 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 2.0939 -0.5411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4939 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 0.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 -0.5411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -1.1411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.4982 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1939 1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 0.4982 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3061 -0.5411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -1.5803 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 11 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2324) 2324 > (2324) 3-Bromo-4-fluoro-6-nitrobenzotrifluoride > (2324) CHB55441 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7234 -0.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 0.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.1187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9139 0.1813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.7187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 9 1 0 0 0 0 M END > (2325) 2325 > (2325) 4-(Difluoromethoxy)benzylamine > (2325) 177842-14-7 > (2325) CHB58261 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 3.5229 -0.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2326) 2326 > (2326) 4-Phenyloxybenzyl amine > (2326) 107622-80-0 > (2326) CHB58271 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4154 0.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -0.7107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 0.3286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2327) 2327 > (2327) 2,3-Dichlorobenzyl amine > (2327) 39226-95-4 > (2327) CHB58281 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1985 -0.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -1.1482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -0.1089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2328) 2328 > (2328) 2-Chloro-3-fluorobenzyl amine > (2328) 72235-54-2 > (2328) CHB58291 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2329) 2329 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5788 -0.3634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -0.6634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 0.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2330) 2330 > (2330) 2-Amino-5-fluorobenzyl Amine > (2330) 771572-99-7 > (2330) CHB58321 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.6575 0.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 -0.1223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2406 0.3973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -0.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -0.4223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 1.0777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2331) 2331 > (2331) 4-Fluoro-3-(trifluoromethyl)benzyl amine > (2331) 67515-74-6 > (2331) CHB58331 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2332) 2332 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2329 -0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 M END > (2333) 2333 > (2333) Phenethylamine > (2333) 51-63-8 > (2333) CHB62211 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1154 1.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 1.1741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2334) 2334 > (2334) 4-Chlorophenethylamine > (2334) 156-41-2 > (2334) CHB62221 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4474 0.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 0.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2335) 2335 > (2335) 3-Methoxyphenethylamine > (2335) 2093-67-0 > (2335) CHB62231 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0257 0.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2336) 2336 > (2336) 4-Methylphenethylamine > (2336) 3261-62-9 > (2336) CHB62241 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8656 1.6821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -0.3963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2656 0.2037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -0.3963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -0.9963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2337) 2337 > (2337) {2-[2-(Trifluoromethyl)phenyl]ethyl}amine > (2337) 774-18-5 > (2337) CHB62251 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8548 0.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 0.1401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9629 -0.3795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -0.1599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 0.6597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2338) 2338 > (2338) 3-(Trifluoromethyl)phenethylamine > (2338) 52516-30-0 > (2338) CHB62261 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1985 0.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 0.7235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1015 1.3235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 0.7235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 0.1235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2339) 2339 > (2339) {2-[4-(Trifluoromethyl)phenyl]ethyl}amine > (2339) 23357-47-3 > (2339) CHB62271 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3367 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2340) 2340 > (2340) 2,5-Dichlorophenethylamine > (2340) 56133-86-9 > (2340) CHB62281 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6985 0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 0.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 0.9063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9388 0.6063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 1.5063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2341) 2341 > (2341) 3-(Difluoromethoxy)benzyl amine > (2341) 244022-71-7 > (2341) CHB58251 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5042 0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.2062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2342) 2342 > (2342) 4-Fluorophenethyl alcohol > (2342) 7589-27-7 > (2342) CHB63091 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7436 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2343) 2343 > (2343) 4-Methylphenethyl alcohol > (2343) 699-02-5 > (2343) CHB63111 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7596 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -0.8912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5384 -1.4108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.1912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -0.3715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -0.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2344) 2344 > (2344) 3-(Trifluoromethyl)phenethyl alcohol > (2344) 455-01-6 > (2344) CHB63121 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6334 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.5302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -0.3302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -1.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2345) 2345 > (2345) 2,5-Dichlorophenethyl alcohol > (2345) 1875-87-2 > (2345) CHB63131 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2448 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2346) 2346 > (2346) 2-Aminobenzyl alcohol > (2346) 5344-90-1 > (2346) CHB63141 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0821 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2347) 2347 > (2347) 4-Butoxybenzyl alcohol > (2347) 6214-45-5 > (2347) CHB63151 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0156 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -0.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -0.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.5607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6156 -1.0803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -0.5607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2348) 2348 > (2348) 2-(Difluoromethoxy)benzyl alcohol > (2348) 72768-94-6 > (2348) CHB63161 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8327 -0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -0.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2349) 2349 > (2349) 3,4-Dimethylbenzyl alcohol > (2349) 6966-10-5 > (2349) CHB63171 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9398 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.1921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2350) 2350 > (2350) 4-Chloro-2-fluorobenzyl alcohol > (2350) 56456-49-6 > (2350) CHB63181 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9523 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -1.5705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 0.5080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -0.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2351) 2351 > (2351) 3-Chloro-5-fluorobenzyl alcohol > (2351) 79944-64-2 > (2351) CHB63191 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9264 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 0.4001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2352) 2352 > (2352) 2-Fluoro-5-methylbenzyl alcohol > (2352) 64977-30-6 > (2352) CHB63211 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6231 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -0.2098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2353) 2353 > (2353) 5-Fluoro-2-methoxybenzyl alcohol > (2353) 426831-32-5 > (2353) CHB63221 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0169 0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -0.0946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7831 0.5054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -0.6946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -0.0946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -0.0946 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2354) 2354 > (2354) 2-Bromo-5-(trifluoromethyl)benzyl alcohol > (2354) 875664-30-5 > (2354) CHB63231 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5667 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 0.2006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2355) 2355 > (2355) 4-Fluoro-2-methylbenzyl alcohol > (2355) 80141-91-9 > (2355) CHB63241 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4096 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.3349 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.1900 -0.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 0.0349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 0.3349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6685 -0.1847 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.0349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 0.8545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2356) 2356 > (2356) 3-(Trifluoromethyl)benzenesulfonyl chloride > (2356) 777-44-6 > (2356) CHB66441 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4173 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -0.7733 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.0173 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -1.3733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 1.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 1.9267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4023 1.4070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 2.2267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 2.4463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2357) 2357 > (2357) 4-(Trifluoromethoxy)benzenesulfonyl chloride > (2357) 94108-56-2 > (2357) CHB66451 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0571 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.3107 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8767 0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 0.8303 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.2482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3429 -1.2482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -1.7678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2358) 2358 > (2358) 3-(Difluoromethoxy)benzenesulfonyl chloride > (2358) 351003-38-8 > (2358) CHB66461 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0472 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -0.7510 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5528 -0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -1.3510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.0490 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 1.0490 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2359) 2359 > (2359) 3,5-Dibromobenzenesulfonyl chloride > (2359) 39213-20-2 > (2359) CHB66471 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4314 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -0.8448 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.2118 -1.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -0.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -1.3644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 0.1944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 0.1944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2360) 2360 > (2360) 2,5-Difluorobenzenesulfonyl chloride > (2360) 26120-86-5 > (2360) CHB66481 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.4369 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.5618 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.1631 -0.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -0.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -1.1618 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 13 14 1 0 0 0 0 3 13 1 0 0 0 0 M END > (2361) 2361 > (2361) 3,4-Dimethoxybenzenesulfonyl chloride > (2361) 23095-31-0 > (2361) CHB66491 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9795 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 0.7457 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.7599 1.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 1.2653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -0.2936 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8205 0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.8132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8795 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 11 1 0 0 0 0 2 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2362) 2362 > (2362) 2-Methyl-5-nitrobenzenesulfonyl chloride > (2362) 121-02-8 > (2362) CHB66511 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6281 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 1.5084 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.2579 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 1.6805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 0.3337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0919 0.0644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 0.5389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -0.2172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 1.3729 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 4 15 1 0 0 0 0 M END > (2363) 2363 > (2363) 4-Bromo-2-(trifluoromethyl)benzenesulfonyl chloride > (2363) 176225-10-8 > (2363) CHB66521 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3005 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 0.8116 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2995 0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 1.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.8116 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -0.2276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 1.8509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 0.8116 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2364) 2364 > (2364) 4-Bromo-3,5-difluorobenzenesulfonyl chloride > (2364) 518057-63-1 > (2364) CHB66531 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3037 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -0.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 1 7 1 0 0 0 0 M END > (2365) 2365 > (2365) Phenyl isocyanate > (2365) 103-71-9 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5426 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -1.6659 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 -1.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -1.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2366) 2366 > (2366) 2-Bromophenyl isocyanate > (2366) 627-18-9 > (2366) CHB68341 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3643 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 0.1779 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2367) 2367 > (2367) 2-Chlorophenyl isocyanate > (2367) 3320-83-0 > (2367) CHB68351 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6352 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -0.0946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7648 -0.6946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 0.5054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -0.0946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -0.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 1 12 1 0 0 0 0 M END > (2368) 2368 > (2368) 4-(Trifluoromethyl)benzyl isocyanate > (2368) 102422-55-9 > (2368) CHB68361 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8117 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 -0.7284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2369) 2369 > (2369) 2,6-Dimethylphenyl isocyanate > (2369) 28556-81-2 > (2369) CHB68371 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0919 -0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 -1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 0.1373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -1.0627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -1.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2370) 2370 > (2370) 3,4-Dichlorophenyl isocyanate > (2370) 102-36-3 > (2370) CHB68381 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3372 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 0.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -0.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -0.8573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2371) 2371 > (2371) Benzoyl isothiocyanate > (2371) 532-55-8 > (2371) CHB69131 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8776 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -1.0384 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 0.1616 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -1.0384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -0.4384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2372) 2372 > (2372) 2,5-Dibromophenyl isothiocyanate > (2372) 98041-67-9 > (2372) CHB69141 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8856 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 1.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 0.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 0.3741 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4144 -0.2259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 0.3741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 0.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 7 12 1 0 0 0 0 M END > (2373) 2373 > (2373) trans-4-(Trifluoromethyl)cinnamic acid > (2373) 16642-92-5 > (2373) CHB70312 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.4291 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 1.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.9572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5082 1.4768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 0.6572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 0.4376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 6 12 1 0 0 0 0 M END > (2374) 2374 > (2374) trans-3-(Trifluoromethoxy)cinnamic acid > (2374) 168833-80-5 > (2374) CHB70313 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4843 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 0.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 1.3054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.4946 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > (2375) 2375 > (2375) trans-4-Bromo-2-fluorocinnamic acid > (2375) 575469-65-7 > (2375) CHB70314 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6874 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2376) 2376 > (2376) 4'-Methylacetophenone > (2376) 122-00-9 > (2376) CHB71561 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9501 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -0.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2377) 2377 > (2377) 4'-Ethoxyacetophenone > (2377) 100-06-1 > (2377) CHB71571 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0817 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 0.5392 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4953 1.1162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 0.5392 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -0.0379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2378) 2378 > (2378) 2'-(Trifluoromethyl)propiophenone > (2378) 16185-96-9 > (2378) CHB71591 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0339 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -0.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2379) 2379 > (2379) 2',3'-Dimethylacetophenone > (2379) 2142-71-4 > (2379) CHB71611 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.1799 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -1.1557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6797 -0.8672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -1.4443 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -1.6555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.1563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5512 0.4208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -0.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.7333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 14 1 0 0 0 0 M END > (2380) 2380 > (2380) 3',5'-Bis(trifluoromethyl)acetophenone > (2380) 30071-93-3 > (2380) CHB71621 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7037 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 0.2886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9922 -0.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 0.5771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 0.7883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 0.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2381) 2381 > (2381) 2,2,2-Chlorodifluoroacetophenone > (2381) 384-67-8 > (2381) CHB71631 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8744 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 1.6185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 0.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (2382) 2382 > (2382) 4'-Amino-3'-fluoroacetophenone > (2382) 73792-22-0 > (2382) CHB71641 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0775 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -0.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -0.0690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -1.0685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (2383) 2383 > (2383) 4'-Chloro-3'-fluoroacetophenone > (2383) 151945-84-5 > (2383) CHB71651 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3036 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -1.1622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -0.1628 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2384) 2384 > (2384) 2'-Bromo-4'-fluoroacetophenone > (2384) 1006-39-9 > (2384) CHB71661 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7662 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -0.2878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.2878 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2385) 2385 > (2385) 2'-Bromo-3'-fluoroacetophenone > (2385) 53631-18-8 > (2385) CHB71671 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0853 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -1.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -0.9061 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9137 -1.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -0.6175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0853 0.2480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 10 1 0 0 0 0 5 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2386) 2386 > (2386) 2'-Fluoro-5'-nitroacetophenone > (2386) 79110-05-7 > (2386) CHB71681 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2161 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 0.3745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -0.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.6245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2387) 2387 > (2387) 2',4',5'-Trifluoroacetophenone > (2387) 129322-83-4 > (2387) CHB71691 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6401 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.6784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (2388) 2388 > (2388) 5'-Fluoro-2'-methylacetophenone > (2388) 29427-49-4 > (2388) CHB71711 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7501 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -1.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -0.8362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 0.1633 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (2389) 2389 > (2389) 2-Bromo-4'-chloroacetophenone > (2389) 825-40-1 > (2389) CHB71721 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3126 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -1.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -0.5863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -1.5858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2390) 2390 > (2390) 2-Bromo-2',4'-dichloroacetophenone > (2390) 2631-72-3 > (2390) CHB71731 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8276 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -0.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.5858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -1.5858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2391) 2391 > (2391) 2-Chloro-2',5'-difluoroacetophenone > (2391) 60468-36-2 > (2391) CHB71741 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0505 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -1.2214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1597 -0.7217 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -0.9329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -1.7212 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -1.2214 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 10 1 0 0 0 0 2 15 1 0 0 0 0 M END > (2392) 2392 > (2392) 2-Bromo-4'-(trifluoromethoxy)acetophenone > (2392) 103962-10-3 > (2392) CHB71751 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3125 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -1.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2393) 2393 > (2393) Benzophenone > (2393) 119-61-9 > (2393) CHB71761 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.5284 1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 0.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 1.2243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 15 1 0 0 0 0 M END > (2394) 2394 > (2394) 3-Bromobenzophenone > (2394) 1016-77-9 > (2394) CHB71771 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0625 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 15 1 0 0 0 0 M END > (2395) 2395 > (2395) 2-Fluorobenzophenone > (2395) 342-24-5 > (2395) CHB71781 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 0.2942 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -1.0531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 15 1 0 0 0 0 M END > (2396) 2396 > (2396) 4-Fluorobenzophenone > (2396) 345-83-5 > (2396) CHB71791 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7216 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 0.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (2397) 2397 > (2397) Thiophenol > (2397) 108-98-5 > (2397) CHB78261 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7516 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (2398) 2398 > (2398) 3-Methylaniline > (2398) 108-44-1 > (2398) CHB79431 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6356 0.7435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -0.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2399) 2399 > (2399) 2-Methoxyaniline > (2399) 90-04-0 > (2399) CHB79871 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4991 0.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -0.0862 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3647 0.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -0.5859 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2400) 2400 > (2400) 2-Nitroaniline > (2400) 88-74-4 > (2400) CHB79941 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1915 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 -0.4924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8282 0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.9921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2401) 2401 > (2401) 3-Nitroaniline > (2401) 99-09-2 > (2401) CHB79951 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.1605 -0.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 0.3060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (2402) 2402 > (2402) 2-Fluoroaniline > (2402) 348-54-9 > (2402) CHB79961 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.2780 -0.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -0.7168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (2403) 2403 > (2403) 3-Fluoroaniline > (2403) 372-19-0 > (2403) CHB79971 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -3.2083 0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 0.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (2404) 2404 > (2404) 4-Fluoroaniline > (2404) 371-40-4 > (2404) CHB79981 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1833 -0.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (2405) 2405 > (2405) 2-Methylaniline > (2405) 95-53-4 > (2405) CHB79991 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0327 -0.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 -0.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 M END > (2406) 2406 > (2406) 3-Methoxyaniline > (2406) 536-90-3 > (2406) CHB80011 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6387 -0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 -1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2407) 2407 > (2407) 2-Ethoxyaniline > (2407) 94-70-2 > (2407) CHB80021 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7312 -1.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -1.1563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5770 -0.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -1.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -1.7333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2408) 2408 > (2408) N-methyl-4-(trifluoromethyl)aniline > (2408) 22864-65-9 > (2408) CHB80031 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7464 -1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -1.1463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0408 -1.6460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.8578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -0.6465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 8 1 0 0 0 0 M END > (2409) 2409 > (2409) 3-(Trifluoromethoxy)aniline > (2409) 1535-73-5 > (2409) CHB80041 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2313 -1.3009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 0.6981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.3014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2410) 2410 > (2410) 2,3-Dichloroaniline > (2410) 608-27-5 > (2410) CHB80051 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6245 0.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -0.6008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -0.6008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2411) 2411 > (2411) 2,4-Dichloroaniline > (2411) 554-00-7 > (2411) CHB80061 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2230 -0.5863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.5858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2412) 2412 > (2412) 2,6-Dichloroaniline > (2412) 608-31-1 > (2412) CHB80071 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.4682 0.4028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 1.5569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 0.4028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2413) 2413 > (2413) 3,4-Dichloroaniline > (2413) 95-76-1 > (2413) CHB80081 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3499 0.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -0.5233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 1.4757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2414) 2414 > (2414) 3,5-Dichloroaniline > (2414) 626-43-7 > (2414) CHB80091 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6842 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -0.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -0.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2415) 2415 > (2415) 2,4-Difluoroaniline > (2415) 367-25-9 > (2415) CHB80111 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5224 -0.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -0.5034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 0.6507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2416) 2416 > (2416) 2,5-Difluoroaniline > (2416) 367-30-6 > (2416) CHB80121 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3092 -0.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 0.3069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.8472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2417) 2417 > (2417) 3,4-Difluoroaniline > (2417) 3863-11-4 > (2417) CHB80131 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1378 -1.5111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2418) 2418 > (2418) 2,3-Dimethylaniline > (2418) 87-59-2 > (2418) CHB80141 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1891 0.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2419) 2419 > (2419) 2,4-Dimethylaniline > (2419) 95-68-1 > (2419) CHB80151 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8083 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2420) 2420 > (2420) 2,6-Dimethylaniline > (2420) 87-62-7 > (2420) CHB80161 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3526 0.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2421) 2421 > (2421) 2,6-Diethylaniline > (2421) 579-66-8 > (2421) CHB80171 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1598 -2.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -0.2393 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6595 -0.5278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.0492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 0.2605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -1.2388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5714 -1.8158 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -1.2388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -0.6617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2422) 2422 > (2422) 3,5-Bis(trifluoromethyl)aniline > (2422) 75462-59-8 > (2422) CHB80181 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 0.7984 -1.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 -0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 0.0257 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -0.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -1.1284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (2423) 2423 > (2423) 4-Bromo-3-ethoxyaniline hydrochloride > (2423) 125756-95-8 > (2423) CHB80191 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7882 -0.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -0.0972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 1.0569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2424) 2424 > (2424) 4-Bromo-3-chloroaniline > (2424) 21402-26-6 > (2424) CHB80211 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8745 0.1158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.0383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -1.0383 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2425) 2425 > (2425) 2-Bromo-4-chloroaniline > (2425) 873-38-1 > (2425) CHB80221 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1967 -1.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -0.0514 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8230 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.5511 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9574 0.9481 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2426) 2426 > (2426) 4-Bromo-3-nitroaniline > (2426) 53324-38-2 > (2426) CHB80231 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.6089 -0.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 0.8694 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -0.2847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (2427) 2427 > (2427) 5-Chloro-2-iodoaniline > (2427) 6828-35-9 > (2427) CHB80241 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1474 -0.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 0.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 0.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 0.9944 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -0.1597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (2428) 2428 > (2428) 5-Fluoro-2-iodoaniline > (2428) 255724-71-1 > (2428) CHB80251 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3120 -0.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.5569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2429) 2429 > (2429) 4-Chloro-3-methylaniline > (2429) 7149-75-9 > (2429) CHB80261 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1870 0.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.1269 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2430) 2430 > (2430) 3-Chloro-4-methylaniline > (2430) 95-74-9 > (2430) CHB80271 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9350 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.1497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2431) 2431 > (2431) 2-Chloro-3-methoxyaniline > (2431) 113206-03-4 > (2431) CHB80281 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8766 0.4028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 1.5569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2432) 2432 > (2432) 2-Fluoro-5-methylaniline > (2432) 452-84-6 > (2432) CHB80291 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 3.9967 -2.3159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -1.1618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2433) 2433 > (2433) 4-Fluoro-3-methylaniline > (2433) 452-69-7 > (2433) CHB80311 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3615 -0.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 0.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2434) 2434 > (2434) 3-Fluoro-5-methylaniline > (2434) 52215-41-5 > (2434) CHB80321 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1654 -0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 0.0111 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1458 0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 -0.4886 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0113 1.0106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2435) 2435 > (2435) 4-Fluoro-3-nitroaniline > (2435) 364-76-1 > (2435) CHB80331 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7602 0.6946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -0.3049 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2595 0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 -0.8046 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3373 -0.3049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2436) 2436 > (2436) 2-Fluoro-5-nitroaniline > (2436) 369-36-8 > (2436) CHB80341 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3866 -0.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 0.1986 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2522 0.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -0.3011 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7675 1.1981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2437) 2437 > (2437) 4-Fluoro-2-nitroaniline > (2437) 364-78-3 > (2437) CHB80351 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6505 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -0.7333 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2438) 2438 > (2438) 4-Iodo-2-methylaniline > (2438) 13194-68-8 > (2438) CHB80361 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2439) 2439 > (2439) 3-Methoxy-2-methylaniline > (2439) 19500-02-8 > (2439) CHB80371 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6772 0.7128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 1.7122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2440) 2440 > (2440) 3-Fluoro-4-methoxyaniline > (2440) 22510-10-7 > (2440) CHB80381 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8195 1.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 0.1492 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2441) 2441 > (2441) 4-Bromo-2-methoxyaniline > (2441) 59557-91-4 > (2441) CHB80391 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9584 0.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 0.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 1.9310 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2442) 2442 > (2442) 3-Bromo-4-methoxyaniline > (2442) 19056-41-8 > (2442) CHB80411 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3452 0.4028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 1.5569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2443) 2443 > (2443) 4-Bromo-3-methoxyaniline > (2443) 19056-40-7 > (2443) CHB80421 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.8020 1.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.5075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0709 -0.0695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 1.0846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 0.5075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 1.5070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2444) 2444 > (2444) 2-Fluoro-3-(trifluoromethyl)aniline > (2444) 123973-25-1 > (2444) CHB80431 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1199 1.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 0.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 0.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 0.1416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4084 -0.3582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 0.6413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.1470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 0.1416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2445) 2445 > (2445) 4-Fluoro-2-(trifluoromethyl)aniline > (2445) 393-39-5 > (2445) CHB80441 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8716 -0.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -0.2022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4159 0.2976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.7019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -0.4907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 0.9519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2446) 2446 > (2446) 4-Chloro-3-(trifluoromethyl)aniline > (2446) 320-51-4 > (2446) CHB80451 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5906 -0.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.6800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7176 -1.2570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -0.6800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 0.3195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 8 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2447) 2447 > (2447) 2-Chloro-4-(trifluoromethyl)aniline > (2447) 39885-50-2 > (2447) CHB80461 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9966 -1.1709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.1709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2909 -0.6712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.6707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -1.4595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -0.0168 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2448) 2448 > (2448) 4-Bromo-3-(trifluoromethyl)aniline > (2448) 393-36-2 > (2448) CHB80471 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4312 1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.1013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3000 0.6783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.4758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 0.1013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 0.1013 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2449) 2449 > (2449) 2-Iodo-5-(trifluoromethyl)aniline > (2449) 105202-02-6 > (2449) CHB80481 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.7259 1.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 0.0314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4374 -0.4683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 0.5312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -0.2571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 0.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2731 -0.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 0.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2450) 2450 > (2450) 4-Nitro-2-(trifluoromethyl)aniline > (2450) 121-01-7 > (2450) CHB80491 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3529 -0.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 1.8543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0124 2.1429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 2.3541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 1.5658 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 0.3551 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6667 -0.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 0.8549 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (2451) 2451 > (2451) 3-Nitro-4-(trifluoromethoxy)aniline > (2451) 2822-50-6 > (2451) CHB80511 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6720 2.7764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 1.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 1.9108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1163 1.4111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 2.4106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 2.1994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 1.6223 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 8 1 0 0 0 0 5 13 1 0 0 0 0 M END > (2452) 2452 > (2452) 4-Bromo-2-(trifluoromethoxy)aniline > (2452) 175278-09-8 > (2452) CHB80521 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.3972 0.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 1.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 1.3236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1870 0.8239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 1.8234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 1.0351 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 2.1892 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2453) 2453 > (2453) 3-Bromo-4-(trifluoromethoxy)aniline > (2453) 191602-54-7 > (2453) CHB80531 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6651 -0.3634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 0.6361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2004 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 0.1364 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8192 1.6356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -0.3634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2454) 2454 > (2454) 2,4-Difluoro-6-nitroaniline > (2454) 364-30-7 > (2454) CHB80541 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1977 1.3432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 0.3438 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 0.8435 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9564 -0.6557 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 0.3438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2455) 2455 > (2455) 2,4-Difluoro-5-nitroaniline > (2455) 123344-02-5 > (2455) CHB80551 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.6297 1.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 1.1855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 0.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 0.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6297 0.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6297 -0.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 0.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 4 9 1 11 -1 12 1 14 -1 M END > (2456) 2456 > (2456) 2,4-Dinitro-5-fluoroaniline > (2456) 367-81-7 > (2456) CHB80561 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0345 1.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 1.2020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.0480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 0.0480 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2457) 2457 > (2457) 2-Bromo-4,5-difluoroaniline > (2457) 64695-79-0 > (2457) CHB80571 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0959 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 1.6870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 0.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -0.3120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2458) 2458 > (2458) 2-Bromo-4,6-dichloroaniline > (2458) 697-86-9 > (2458) CHB80581 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5305 1.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 0.1190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2459) 2459 > (2459) 3-Chloro-2,6-dimethylaniline > (2459) 26829-77-6 > (2459) CHB80591 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6255 1.0533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -0.1008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2460) 2460 > (2460) 4-Chloro-2,5-dimethylaniline > (2460) 20782-94-9 > (2460) CHB80611 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3785 -1.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.6670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6670 1.1667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 0.3784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.9555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -0.3325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3526 0.2445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -0.9096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.3325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.3320 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 3 16 1 0 0 0 0 M END > (2461) 2461 > (2461) 2-Bromo-3,5-bis(trifluoromethyl)aniline > (2461) 174824-16-9 > (2461) CHB80621 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.3049 1.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -0.5934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5935 -1.0931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 -0.3048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -0.8819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 0.4061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4262 0.9832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 0.4061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -0.1709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.5934 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 M END > (2462) 2462 > (2462) 4-Bromo-3,5-bis(trifluoromethyl)aniline > (2462) 268733-18-2 > (2462) CHB80631 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2782 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.7757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.3784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.3784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2463) 2463 > (2463) 4-Fluorobenzene-1,2-diamine > (2463) 367-31-7 > (2463) CHB80641 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.4030 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 1.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 0.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.4108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8845 -0.0889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 0.6994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 0.9106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2464) 2464 > (2464) 4-(Trifluoromethoxy)benzene-1,2-diamine > (2464) 658-89-9 > (2464) CHB80651 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2724 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 0.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -0.0201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0151 0.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -0.3087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.5199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2465) 2465 > (2465) 4-(Trifluoromethoxy)benzene-1,3-diamine > (2465) 873055-90-4 > (2465) CHB80661 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1543 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 0.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -0.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 1.1670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0199 1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.1670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8855 0.1675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1740 -0.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.6672 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 4 9 1 11 -1 12 1 14 -1 M END > (2466) 2466 > (2466) 4,5-Dinitrobenzene-1,2-diamine > (2466) 32690-28-1 > (2466) CHB80671 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.4666 1.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.2182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 1.2188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.2193 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2467) 2467 > (2467) 2-Bromo-4-chloro-6-fluoroaniline > (2467) 195191-47-0 > (2467) CHB80681 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6816 0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.6497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 1.6497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 0.6503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2468) 2468 > (2468) 4-Bromo-3-chloro-2-fluoroaniline > (2468) 115843-99-7 > (2468) CHB80691 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8111 0.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 1.4799 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0544 1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 0.9801 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9652 2.4793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 0.4804 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2469) 2469 > (2469) 2-Bromo-4-chloro-6-nitroaniline > (2469) 927-25-8 > (2469) CHB80711 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3725 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 1.6245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 -0.3745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2470) 2470 > (2470) 3-Bromo-5-fluoro-4-methylaniline > (2470) 207110-35-8 > (2470) CHB80721 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3852 1.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 0.9450 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6345 0.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 1.4447 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9623 0.9450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -0.0545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2471) 2471 > (2471) 4-Chloro-2-fluoro-5-nitroaniline > (2471) 86988-02-5 > (2471) CHB80731 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.6167 1.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 0.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 0.6877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1705 0.1880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 1.1874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 0.9762 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.3992 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6167 -0.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 0.6877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6172 2.1303 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 8 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 7 13 1 0 0 0 0 3 16 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (2472) 2472 > (2472) 2-Bromo-6-nitro-4-(trifluoromethoxy)aniline > (2472) 113170-71-1 > (2472) CHB80741 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0063 -0.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 1.6043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 1.6043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 0.6049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 -0.3946 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (2473) 2473 > (2473) 6-Bromo-2,3,4-trifluoroaniline > (2473) 122375-82-0 > (2473) CHB80751 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0951 -0.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 0.6674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9607 1.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.1676 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0590 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 1.6668 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2474) 2474 > (2474) 4-Bromo-2-methyl-6-nitroaniline > (2474) 77811-44-0 > (2474) CHB80761 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1147 0.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 0.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 1.4682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.5307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2475) 2475 > (2475) 3,5-Difluoro-4-methoxyaniline > (2475) 363-47-3 > (2475) CHB80771 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.5236 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 0.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -0.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2476) 2476 > (2476) 2-Aminophenol > (2476) 95-55-6 > (2476) CHB83691 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.1671 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -0.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2477) 2477 > (2477) 3-Aminophenol > (2477) 591-27-5 > (2477) CHB83711 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0130 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 0.3421 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2478) 2478 > (2478) 3-Bromophenol > (2478) 591-20-8 > (2478) CHB83721 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.7600 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 1.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 1.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2479) 2479 > (2479) 4-Chlorophenol > (2479) 106-48-9 > (2479) CHB83731 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.2048 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 0.4688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 0.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2480) 2480 > (2480) 4-Fluorophenol > (2480) 371-41-5 > (2480) CHB83741 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.9923 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -0.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2481) 2481 > (2481) 2-Methylphenol > (2481) 95-48-7 > (2481) CHB83751 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0497 -0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 -0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2482) 2482 > (2482) 3-Methoxyphenol > (2482) 150-19-6 > (2482) CHB83761 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6953 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 -0.9924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0359 -1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -0.4927 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9838 0.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2483) 2483 > (2483) 3-Nitrophenol > (2483) 554-84-7 > (2483) CHB83771 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4870 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 0.8200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5067 1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 0.3202 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0900 0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2484) 2484 > (2484) 4-Nitrophenol > (2484) 100-02-7 > (2484) CHB83781 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6888 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0423 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2485) 2485 > (2485) 4-Tert-butylphenol > (2485) 98-54-4 > (2485) CHB83791 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8566 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2486) 2486 > (2486) 2,5-Dimethylphenol > (2486) 95-87-4 > (2486) CHB83811 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6220 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 0.9341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 2.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2487) 2487 > (2487) 2-Amino-4-fluorophenol > (2487) 399-97-3 > (2487) CHB83831 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.1745 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 0.9617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 2.1158 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2488) 2488 > (2488) 4-Bromo-3-chlorophenol > (2488) 13631-21-5 > (2488) CHB83841 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.6804 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 1.3033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 0.1492 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2489) 2489 > (2489) 5-Bromo-2-fluorophenol > (2489) 112204-58-7 > (2489) CHB83851 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3309 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 1.8970 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2490) 2490 > (2490) 2-Bromo-5-methylphenol > (2490) 14847-51-9 > (2490) CHB83861 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2995 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 0.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2491) 2491 > (2491) 4-Bromo-2-methylphenol > (2491) 2362-12-1 > (2491) CHB83871 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8360 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 1.0388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8556 1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.5391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8360 2.0383 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 1.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2492) 2492 > (2492) 2-Bromo-4-nitrophenol > (2492) 5847-59-6 > (2492) CHB83881 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0224 1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 1.5387 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8683 1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 2.0385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8879 2.5382 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 0.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2493) 2493 > (2493) 4-Bromo-2-nitrophenol > (2493) 7693-52-9 > (2493) CHB83891 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4362 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.1841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7444 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 2.1836 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 1.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2494) 2494 > (2494) 2-Bromo-4-tert-butylphenol > (2494) 2198-66-5 > (2494) CHB83911 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3565 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 0.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 0.8679 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 2.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2495) 2495 > (2495) 2-Chloro-4-methoxyphenol > (2495) 18113-03-6 > (2495) CHB83921 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.6983 1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.8733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2496) 2496 > (2496) 3-Chloro-4-methylphenol > (2496) 615-62-3 > (2496) CHB83931 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.5799 1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 1.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 1.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 1.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2498) 2498 > (2498) 2,3-Dimethylquinone > (2498) 526-86-3 > (2498) CHB83951 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 3.6692 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6496 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 0.2503 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5151 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2499) 2499 > (2499) 3,5-Dimethyl-4-nitrophenol > (2499) 5344-97-8 > (2499) CHB83961 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 3.6692 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 1.5938 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6496 2.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 1.0940 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5151 2.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2500) 2500 > (2500) 2,5-Dimethyl-4-nitrophenol > (2500) 3139-05-7 > (2500) CHB83971 $$$$ -ISIS- 01071015332D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4049 0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 1.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4049 0.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 1.7059 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4823 1.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 1.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 2.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 0.8403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 2.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 12 13 1 0 0 0 0 7 12 1 0 0 0 0 14 15 1 0 0 0 0 8 14 1 0 0 0 0 M END > (2501) 2501 > (2501) Triethyl 2-fluoro-2-phosphonoacetate > (2501) 2356-16-3 > (2501) CHB85513 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.2873 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 0.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -0.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.0533 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2502) 2502 > (2502) Ethyl 4-bromophenylacetate > (2502) 14062-25-0 > (2502) CHB85514 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7839 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 1.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 1.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (2503) 2503 > (2503) Methyl 2-aminobenzoate > (2503) 134-20-3 > (2503) CHB85515 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.6276 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 0.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 2.1114 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6276 2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 2.6111 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6276 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 9 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2504) 2504 > (2504) Methyl 2-nitrobenzoate > (2504) 606-27-9 > (2504) CHB85516 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 4.0597 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 0.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.1691 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2505) 2505 > (2505) Methyl 3-(bromomethyl)benzoate > (2505) 1129-28-8 > (2505) CHB85517 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8823 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 0.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 1.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 1.0235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5742 0.4465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 1.0235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 1.6006 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 9 14 1 0 0 0 0 M END > (2506) 2506 > (2506) Methyl 4-(trichloromethyl)benzoate > (2506) 14815-87-3 > (2506) CHB85518 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7982 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 1.0644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2969 1.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 0.7759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2984 1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 11 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2507) 2507 > (2507) Methyl 3-nitrophenylacetate > (2507) 10268-12-9 > (2507) CHB85519 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9714 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 1.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2508) 2508 > (2508) Methyl 2,3-dimethylbenzoate > (2508) 15012-36-9 > (2508) CHB85520 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8287 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 1.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 2.4284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2509) 2509 > (2509) Methyl 2-amino-3-fluorobenzoate > (2509) 144851-82-1 > (2509) CHB85523 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6678 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 1.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 2.5620 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 0.5630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2510) 2510 > (2510) Methyl 5-bromo-2-iodobenzoate > (2510) 181765-86-6 > (2510) CHB85524 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.9578 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 0.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -0.0222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2511) 2511 > (2511) Methyl 2-fluoro-4-hydroxybenzoate > (2511) 197507-22-5 > (2511) CHB85525 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2512) 2512 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1140 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 0.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.5847 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2513) 2513 > (2513) Methyl 2-fluoro-4-hydroxybenzoate > (2513) CHB85525 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0089 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 1.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 1.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.1784 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 1.1790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2514) 2514 > (2514) Methyl 4-fluoro-3-iodobenzoate > (2514) CHB85526 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9072 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 1.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 2.1472 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2515) 2515 > (2515) Methyl 3-iodo-4-methylbenzoate > (2515) 90347-66-3 > (2515) CHB85527 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2516) 2516 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6339 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 1.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 2.5574 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6339 2.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 3.0572 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3650 0.5585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 1.5579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 9 15 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2517) 2517 > (2517) Methyl 4,5-difluoro-2-nitrobenzoate > (2517) 1015433-96-1 > (2517) CHB85529 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6339 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 1.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.7818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 1.7813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 2.7807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 2.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 2.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 4 13 1 0 0 0 0 9 15 1 0 0 0 0 M END > (2518) 2518 > (2518) Methyl 3-methoxy-2,4,5-trifluorobenzoate > (2518) 11281-65-5 > (2518) CHB85530 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9682 1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 2.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 4 5 1 0 0 0 0 M END > (2519) 2519 > (2519) m-Tolyl acetate > (2519) 122-46-3 > (2519) CHB85533 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9039 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 0.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 1.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 1.6691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.3806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1919 1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2520) 2520 > (2520) tert-Butyl 3-(chloromethyl)benzoate > (2520) 220510-74-7 > (2520) CHB85534 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 1.8378 2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 1.7077 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3211 1.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 1.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 1 4 1 0 0 0 0 3 7 1 0 0 0 0 M END > (2521) 2521 > (2521) 1,3-Propanesultone > (2521) 1120-71-4 > (2521) CHB85535 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9399 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (2522) 2522 > (2522) 4-Chloroanisole > (2522) 623-12-1 > (2522) CHB85963 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6138 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 0.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 1.8997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (2523) 2523 > (2523) 2-Fluoroanisole > (2523) 321-28-8 > (2523) CHB85964 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.4694 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 0.9090 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5841 0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 1.4088 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2524) 2524 > (2524) 4-Nitroanisole > (2524) 100-17-4 > (2524) CHB85965 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2126 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 0.0064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -1.1835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2525) 2525 > (2525) 3,4-Difluoroanisole > (2525) 115144-40-6 > (2525) CHB85966 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1676 0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 1.8430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -0.2180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2526) 2526 > (2526) 2,6-Difluoroanisole > (2526) 437-82-1 > (2526) CHB85967 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1684 0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 0.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 1.6962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 0.5063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2527) 2527 > (2527) 3-Bromo-4-chloroanisole > (2527) 2732-80-1 > (2527) CHB85968 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1259 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 1.5712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 0.3813 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2528) 2528 > (2528) 5-Bromo-2-fluoroanisole > (2528) 103291-07-2 > (2528) CHB85969 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1475 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 0.7811 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1222 0.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 1.2963 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0399 1.8116 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2529) 2529 > (2529) 2-Bromo-4-nitroanisole > (2529) 5197-28-4 > (2529) CHB85973 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3547 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 0.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 2.0712 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.8813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2530) 2530 > (2530) 5-Chloro-2-iodoanisole > (2530) 755027-21-5 > (2530) CHB85974 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 3.3965 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 1.9603 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6117 2.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 1.9603 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5041 -0.1006 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 9 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2531) 2531 > (2531) 2-Iodo-5-nitroanisole > (2531) 5458-84-4 > (2531) CHB85975 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 5.1077 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 0.9375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1330 0.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 1.4527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2153 1.9680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 -0.0930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 8 12 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2532) 2532 > (2532) 2,6-Difluoro-4-nitroanisole > (2532) 392-25-6 > (2532) CHB85976 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0416 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 1.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 0.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 0.6414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8543 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 0.3440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 6 14 1 0 0 0 0 M END > (2533) 2533 > (2533) 4-Fluoro-2-tert-butyloxyanisole > (2533) CHB85977 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5926 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 1.5481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2534) 2534 > (2534) 1,4-Dimethoxy-2-fluorobenzene > (2534) 82830-49-7 > (2534) CHB85978 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.9411 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 0.1114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 0.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 2 8 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2535) 2535 > (2535) 1,2-Dimethoxy-4-fluorobenzene > (2535) 398-62-9 > (2535) CHB85979 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7619 0.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -0.0779 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2492 -0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -0.0779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3568 1.9830 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 10 1 0 0 0 0 5 13 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2536) 2536 > (2536) 2-Bromo-5-nitrophenyl ethyl ether > (2536) 423165-33-7 > (2536) CHB85982 $$$$ -ISIS- 01071015332D 17 18 0 0 0 0 0 0 0 0999 V2000 3.3828 0.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 0.3866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6194 -0.1286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 0.0892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 0.9019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 14 1 0 0 0 0 M END > (2537) 2537 > (2537) 3-(Trifluoromethyl)diphenylether > (2537) 330-58-5 > (2537) CHB85983 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 2.8702 0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.6563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6525 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -0.2362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 0.9537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 1.5487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2538) 2538 > (2538) 2,3,4-Trifluorophenyl-tert-butyl-ether > (2538) CHB85984 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 2.3702 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.3180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3398 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 0.0205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 1.8053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2539) 2539 > (2539) 3,5-Difluorophenyl tert-butyl ether > (2539) CHB85985 $$$$ -ISIS- 01071015332D 22 24 0 0 0 0 0 0 0 0999 V2000 3.4430 0.4552 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7405 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 2.5161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -0.5753 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -0.5753 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 1 9 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 1 16 1 0 0 0 0 M END > (2540) 2540 > (2540) Tri(3-fluorophenyl)phosphine > (2540) 23039-94-3 > (2540) CHB86272 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 2.9306 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 1.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 0.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 1.0851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6636 1.6004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.3826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 0.5699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2541) 2541 > (2541) 2-(Trifluoromethyl)acetamide > (2541) 460-75-3 > (2541) CHB86282 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1103 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 1.4236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 1.1261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8738 0.6109 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 1.6413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 0.8286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 0.2337 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2542) 2542 > (2542) 4-(Trifluoromethylthio)bromobenzene > (2542) 333-47-1 > (2542) CHB86292 $$$$ -ISIS- 01071015332D 5 4 0 0 0 0 0 0 0 0999 V2000 3.6650 0.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 M END > (2543) 2543 > (2543) N-Methylpropargylamine > (2543) 35161-71-8 > (2543) CHB86312 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7612 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.1841 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0515 0.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 1.4816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 0.8866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5246 0.3714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 0.5892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 1.4019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 1 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2544) 2544 > (2544) 3-(Trifluoromethyl)benzylsulfonamide > (2544) 919353-96-1 > (2544) CHB86322 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8250 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -0.1996 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0427 -0.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 0.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -0.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.1996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4233 -0.7149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.4971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 0.3156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2545) 2545 > (2545) 3-(Trifluoromethyl)benzenesulfonamide > (2545) 672-58-2 > (2545) CHB86342 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9843 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 1.8117 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 0.2660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3894 -0.2492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.2660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2546) 2546 > (2546) 1-(Difluoromethoxy)-2-iodobenzene > (2546) CHB86352 $$$$ -ISIS- 01071015332D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3125 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 1.3032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 1.3032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 1 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 1 15 1 0 0 0 0 M END > (2547) 2547 > (2547) 4,4'-Methylenebis(2,6-dimethylaniline) > (2547) 4073-98-7 > (2547) CHB86362 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 3.2462 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.8247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2548) 2548 > (2548) 1-Aminonaphthalene > (2548) 134-32-7 > (2548) CHB86372 $$$$ -ISIS- 01071015332D 10 11 0 0 0 0 0 0 0 0999 V2000 4.0043 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 0.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.0556 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2549) 2549 > (2549) 4-Bromo-1,2-(methylenedioxy)benzene > (2549) 2635-13-4 > (2549) CHB86382 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 1.6715 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 1.6684 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2550) 2550 > (2550) 1-Fluoronaphthalene > (2550) 321-38-0 > (2550) CHB86392 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1409 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -0.5312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9232 -1.0465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.8287 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 -0.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2551) 2551 > (2551) 2,2,2-Trifluoroethanol > (2551) 75-89-8 > (2551) CHB86412 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3972 0.4450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8023 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 1.0399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.4450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -0.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2552) 2552 > (2552) Benzotrichloride > (2552) 98-07-7 > (2552) CHB86422 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7978 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 1.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 0.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.8228 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2553) 2553 > (2553) 2-Fluorobenzhydrazide > (2553) 446-24-2 > (2553) CHB95001 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0615 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 0.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -0.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 2.0103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2554) 2554 > (2554) 3-Fluorobenzhydrazide > (2554) 499-55-8 > (2554) CHB95002 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9266 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 0.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.5151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 2.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 0.9999 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2555) 2555 > (2555) 4-Iodobenzhydrazide > (2555) 39115-95-2 > (2555) CHB95003 $$$$ -ISIS- 01071015332D 13 14 0 0 0 0 0 0 0 0999 V2000 2.6931 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 2.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 1.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 0.5745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 0.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (2556) 2556 > (2556) 3,4-Methylenedioxybenzhydrazide > (2556) 22026-39-7 > (2556) CHB95004 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.5947 0.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -0.1367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 1.4090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 1 3 1 0 0 0 0 M END > (2557) 2557 > (2557) 2-Fluorophenylhydrazine > (2557) 2368-80-1 > (2557) CHB95005 $$$$ -ISIS- 01071015332D 11 10 0 0 0 0 0 0 0 0999 V2000 1.3821 0.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 0.3614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 0.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 1.3919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (2558) 2558 > (2558) 4-Fluorophenylhydrazine hydrochloride > (2558) 823-85-8 > (2558) CHB95006 $$$$ -ISIS- 01071015332D 11 10 0 0 0 0 0 0 0 0999 V2000 1.7596 0.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 0.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 1.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 0.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -0.4833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (2559) 2559 > (2559) 2-Methylphenylhydrazine hydrochloride > (2559) 635-26-7 > (2559) CHB95007 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 2.1483 0.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 1.3590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -0.1867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 1.8742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 1.8742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2560) 2560 > (2560) 3,5-Difluorophenylhydrazine hydrochloride > (2560) 502496-27-7 > (2560) CHB95008 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4446 0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 0.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 0.9137 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 1.9442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -0.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2561) 2561 > (2561) 2,4-Difluorophenylhydrazine hydrochloride > (2561) 51523-79-6 > (2561) CHB95009 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 2.7213 1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 2.2567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 1.2262 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 0.1958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2562) 2562 > (2562) 4-Bromo-2-fluorophenylhydrazine hydrochloride > (2562) 502496-24-4 > (2562) CHB95101 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 2.5144 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 0.7422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 2.2879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 1.2575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 0.2270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2563) 2563 > (2563) 4-Chloro-2-fluorophenylhydrazine hydrochloride > (2563) 64172-78-7 > (2563) CHB95102 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 2.4382 0.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 1.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 2.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 0.8419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 2.0317 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.1393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2564) 2564 > (2564) 2-Chloro-5-fluorophenylhydrazine hydrochloride > (2564) 502496-25-5 > (2564) CHB95103 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 2.6519 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (2565) 2565 > (2565) 4-Methylpyridine > (2565) 108-89-4 > (2565) CHH01171 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 3.6342 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 1.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 1.0862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 3 8 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2566) 2566 > (2566) 4-Pyridineacetic acid hydrochloride > (2566) 6622-91-9 > (2566) CHH01181 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 2.3961 -0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 -0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -0.3710 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2567) 2567 > (2567) 2-Bromo-4-methylpyridine > (2567) 4926-28-7 > (2567) CHH01191 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7780 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 1.1164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.6012 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6957 1.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.0860 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3730 0.6012 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2568) 2568 > (2568) 2-Bromo-5-nitropyridine > (2568) 4487-59-6 > (2568) CHH01211 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1258 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 0.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7207 -0.6574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 0.5324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -0.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2569) 2569 > (2569) 5-Bromo-2-(trifluoromethyl)pyridine > (2569) 436799-32-5 > (2569) CHH01221 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6343 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.7811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 0.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 1.8116 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2570) 2570 > (2570) 3-Bromopyridine-4-carboxylic acid > (2570) 13959-02-9 > (2570) CHH01231 $$$$ -ISIS- 01071015332D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6725 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 0.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -0.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 M END > (2571) 2571 > (2571) 2,2-Bispyridine > (2571) 366-18-7 > (2571) CHH01241 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0411 0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 0.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 1.3449 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2572) 2572 > (2572) 3-Bromo-2,6-dimethylpyridine > (2572) 3430-31-7 > (2572) CHH01251 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8183 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 -0.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0082 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -0.5466 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.0314 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 0.9991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2573) 2573 > (2573) 2,6-Dibromo-3-nitropyridine > (2573) 55304-80-8 > (2573) CHH01261 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.2385 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 1.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2574) 2574 > (2574) 3-Amino-6-bromo-2-methoxypyridine > (2574) 89466-18-2 > (2574) CHH01271 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.9994 0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 0.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 0.7262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -0.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 1.7567 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2575) 2575 > (2575) 3-Amino-4-bromo-2,6-dichloropyridine > (2575) CHH01281 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8300 0.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 1.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 0.5947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3174 1.1897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 0.5947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -0.0002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 M END > (2576) 2576 > (2576) 5-(Trifluoromethyl)uracil > (2576) 54-20-6 > (2576) CHH06111 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8823 1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 1.3074 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2577) 2577 > (2577) 5-Chlorofuran-2-carboxylic acid > (2577) 618-30-4 > (2577) CHH12200 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.4657 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (2578) 2578 > (2578) 2-Methylfuran > (2578) 534-22-5 > (2578) CHH12300 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 1.2662 1.7172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 0.8835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 0.7598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1517 0.1649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 1.3547 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 0.7598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 1.7726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 4 6 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 10 1 0 0 0 0 2 14 1 0 0 0 0 M END > (2579) 2579 > (2579) 2-Amino-6-(trifluoromethyl)benzothiazole > (2579) 777-12-8 > (2579) CHHZ17200 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7472 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 0.8987 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 1.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 0.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -0.2912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2580) 2580 > (2580) 2-Chloro-5-methoxyphenylboronic acid > (2580) 89694-46-2 > (2580) CBC04700 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 2.1570 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -0.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -0.2890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 4 6 1 0 0 0 0 M END > (2581) 2581 > (2581) Ethyl fluoroacetate > (2581) 459-72-3 > (2581) CHO0150 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 1.2787 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -0.3201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5761 -0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > (2582) 2582 > (2582) 3-Methyl-2-butanone > (2582) 563-80-4 > (2582) CHO0151 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6424 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 0.1248 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2374 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 0.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.6401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9120 0.9376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 1.1553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 0.3426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 7 1 0 0 0 0 M END > (2583) 2583 > (2583) N-Trifluoroacetylmorpholine > (2583) 360-95-2 > (2583) CHHZ19300 $$$$ -ISIS- 01071015332D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.6622 0.1176 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -1.2761 0.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 0.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -0.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 1.0385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2584) 2584 > (2584) 3-Chloropropyltriethoxysilane > (2584) 5089-70-3 > (2584) CHS001 $$$$ -ISIS- 01071015332D 11 10 0 0 0 0 0 0 0 0999 V2000 2.3732 -1.2187 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.0662 -1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -0.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -1.2187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2585) 2585 > (2585) 3-Chloropropyltrimethoxysilane > (2585) 2530-87-2 > (2585) CHS002 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 2.3091 1.0864 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.3091 1.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 0.1655 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2586) 2586 > (2586) 3-Chloropropylmethyldiethoxysilane > (2586) 13501-76-3 > (2586) CHS003 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7139 -0.3298 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.7139 0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 -0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.2507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 7 1 0 0 0 0 M END > (2587) 2587 > (2587) 3-Chloropropylmethyldimethoxysilane > (2587) 18171-19-2 > (2587) CHS004 $$$$ -ISIS- 01071015332D 14 13 0 0 0 0 0 0 0 0999 V2000 1.7644 0.8825 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.7644 0.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -0.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 0.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 1.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 M END > (2588) 2588 > (2588) Methyltriacetoxysilane > (2588) 4253-34-3 > (2588) CHS005 $$$$ -ISIS- 01071015332D 15 14 0 0 0 0 0 0 0 0999 V2000 1.7957 -0.0238 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.7957 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -1.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -0.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -1.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 14 15 1 0 0 0 0 1 14 1 0 0 0 0 M END > (2589) 2589 > (2589) Ethyltriacetoxysilane > (2589) 17689-77-9 > (2589) CHS006 $$$$ -ISIS- 01071015332D 16 15 0 0 0 0 0 0 0 0999 V2000 1.3125 0.7575 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.3125 0.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 0.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 -0.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 2.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 11 1 0 0 0 0 1 10 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 14 1 0 0 0 0 M END > (2590) 2590 > (2590) n-Propyltriacetoxysilane > (2590) 17865-07-5 > (2590) CHS007 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7119 0.0327 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.3258 0.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 0.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2591) 2591 > (2591) n-Propyltrimethoxysilane > (2591) 1067-25-0 > (2591) CHS008 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 2.1394 0.5571 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.1394 1.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 1.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 0.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -0.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2592) 2592 > (2592) n-Propyltriethoxysilane > (2592) 2550-02-9 > (2592) CHS009 $$$$ -ISIS- 01071015332D 15 14 0 0 0 0 0 0 0 0999 V2000 3.4388 -0.7500 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.1318 -1.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -0.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2593) 2593 > (2593) n-Octyltrimethoxysilane > (2593) 3069-40-7 > (2593) CHS010 $$$$ -ISIS- 01071015332D 18 17 0 0 0 0 0 0 0 0999 V2000 2.2200 0.8776 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.5270 1.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2594) 2594 > (2594) n-Octyltriethoxysilane > (2594) 2943-75-1 > (2594) CHS011 $$$$ -ISIS- 01071015332D 19 18 0 0 0 0 0 0 0 0999 V2000 7.2209 0.0313 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 6.9140 -0.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 0.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2209 1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 -0.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2843 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2595) 2595 > (2595) n-Dodecyltrimethoxysilane > (2595) 18536-91-9 > (2595) CHS012 $$$$ -ISIS- 01071015332D 11 10 0 0 0 0 0 0 0 0999 V2000 3.3732 -0.8750 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.0662 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -0.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2596) 2596 > (2596) 3-Aminopropyltrimethoxysilane > (2596) 13822-56-5 > (2596) CHS013 $$$$ -ISIS- 01071015332D 14 13 0 0 0 0 0 0 0 0999 V2000 2.4824 -1.3491 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.8684 -1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -0.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2597) 2597 > (2597) 3-Aminopropyltriethoxysilane > (2597) 919-30-2 > (2597) CHS014 $$$$ -ISIS- 01071015332D 14 13 0 0 0 0 0 0 0 0999 V2000 3.9207 -1.1875 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.6138 -1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -0.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 12 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2598) 2598 > (2598) N-(2-Aminoethyl)-3-aminopropyltrimethoxysilane > (2598) 1760-24-3 > (2598) CHS015 $$$$ -ISIS- 01071015332D 17 16 0 0 0 0 0 0 0 0999 V2000 1.1756 0.2213 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.4825 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 0.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 -0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 0.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -0.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 15 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2599) 2599 > (2599) N-(2-Aminoethyl)-3-aminopropyltriethoxysilane > (2599) 5089-72-5 > (2599) CHS016 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 3.3665 -1.5113 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.8982 -1.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -0.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 -1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -1.2043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 11 1 0 0 0 0 1 7 1 0 0 0 0 M END > (2600) 2600 > (2600) N-(2-Aminoethyl)-3-aminopropylmethyldimethoxysilane > (2600) 3069-29-2 > (2600) CHS017 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 1.5435 -0.7537 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.5435 -0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -0.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 -1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2601) 2601 > (2601) 3-Aminopropylmethyldiethoxysilane > (2601) 3179-76-8 > (2601) CHS018 $$$$ -ISIS- 01071015332D 17 16 0 0 0 0 0 0 0 0999 V2000 0.8519 -0.6896 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.3836 -0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -1.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -1.7530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 13 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2602) 2602 > (2602) 3-Ureidopropyltriethoxysilane > (2602) 23779-32-0 > (2602) CHS019 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 2.5144 -0.3179 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.5144 0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -0.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 -0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 12 13 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2603) 2603 > (2603) Tetraethylorthosilicate > (2603) 78-10-4 > (2603) CHS020 $$$$ -ISIS- 01071015332D 16 15 0 0 0 0 0 0 0 0999 V2000 0.1166 -0.1313 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.1904 0.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -0.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 -0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2604) 2604 > (2604) 3-Methacryloxypropyltrimethoxysilane > (2604) 2530-85-0 > (2604) CHS021 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7784 0.3750 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 0.4714 -0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2755 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 10 11 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2605) 2605 > (2605) 3-(2,3-Epoxypropoxy)-propyltrimethoxysilane > (2605) 2530-83-8 > (2605) CHS022 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 1.8125 -0.4063 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.8125 -1.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -0.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2606) 2606 > (2606) Vinyltrimethoxysilane > (2606) 2768-02-7 > (2606) CHS023 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 1.3930 0.6096 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.9247 0.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 0.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 2 0 0 0 0 1 11 1 0 0 0 0 M END > (2607) 2607 > (2607) Vinyltriethoxysilane > (2607) 78-08-0 > (2607) CHS024 $$$$ -ISIS- 01071015332D 18 17 0 0 0 0 0 0 0 0999 V2000 1.6250 -0.4046 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.0933 -0.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 -0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -0.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 4 5 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 1 7 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 1 12 1 0 0 0 0 17 18 2 0 0 0 0 1 17 1 0 0 0 0 M END > (2608) 2608 > (2608) Vinyltri(2-methoxyethoxy)silane > (2608) 1067-53-4 > (2608) CHS025 $$$$ -ISIS- 01071015332D 30 29 0 0 0 0 0 0 0 0999 V2000 2.5946 -1.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -0.5030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -0.5030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 0.5604 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.8224 1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 0.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 0.5604 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.1682 -0.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 0.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 8 12 1 0 0 0 0 16 17 1 0 0 0 0 15 16 1 0 0 0 0 8 15 1 0 0 0 0 7 8 1 0 0 0 0 3 5 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 22 23 1 0 0 0 0 21 22 1 0 0 0 0 26 27 1 0 0 0 0 25 26 1 0 0 0 0 21 25 1 0 0 0 0 29 30 1 0 0 0 0 28 29 1 0 0 0 0 21 28 1 0 0 0 0 20 21 1 0 0 0 0 4 18 1 0 0 0 0 M END > (2609) 2609 > (2609) Bis[3-(triethoxysilyl)propyl]tetrasulfide > (2609) 40372-72-3 > (2609) CHS026 $$$$ -ISIS- 01071015332D 28 27 0 0 0 0 0 0 0 0999 V2000 1.7029 -1.9563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -2.2633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -1.9563 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.9555 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -3.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -3.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -2.2633 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.6683 -1.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -2.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -2.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 14 15 1 0 0 0 0 13 14 1 0 0 0 0 6 13 1 0 0 0 0 5 6 1 0 0 0 0 1 3 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 20 21 1 0 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 23 24 1 0 0 0 0 19 23 1 0 0 0 0 27 28 1 0 0 0 0 26 27 1 0 0 0 0 19 26 1 0 0 0 0 18 19 1 0 0 0 0 2 16 1 0 0 0 0 M END > (2610) 2610 > (2610) Bis[3-(triethoxysilyl)propyl]disulfide > (2610) 56706-10-6 > (2610) CHS027 $$$$ -ISIS- 01071015332D 16 15 0 0 0 0 0 0 0 0999 V2000 1.9362 -0.7474 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 2.2432 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -0.7474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -1.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 13 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2611) 2611 > (2611) 3-Thiocyanatopropyltriethoxysilane > (2611) 34708-08-2 > (2611) CHS028 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8894 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 0.5439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -0.9814 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2612) 2612 > (2612) 3-Fluoro-4-methoxybenzyl bromide > (2612) 331-61-3 > (2612) CHB00481 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5251 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 0.9502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 -0.5752 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 3 0 0 0 0 5 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2613) 2613 > (2613) 4-Cyano-3-fluorobenzyl bromide > (2613) 222978-03-2 > (2613) CHB00511 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4002 -0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -0.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 0.2282 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 3 0 0 0 0 4 9 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2614) 2614 > (2614) 3-Cyano-4-fluorobenzyl bromide > (2614) CHB00491 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.4423 1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 1.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 2.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -0.0100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5549 0.5816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -0.0100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -0.6015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2615) 2615 > (2615) 2-(Trifluoromethyl)phenylacetamide > (2615) 34779-65-2 > (2615) CHB86262 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1461 -1.6182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -1.6182 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2616) 2616 > (2616) N-(3-Chlorophenyl)-N-ethylamine > (2616) 15258-44-3 > (2616) CHB86291 $$$$ -ISIS- 01071015332D 16 17 0 0 0 0 0 0 0 0999 V2000 1.6753 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -1.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 -3.0662 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 4 8 1 0 0 0 0 1 16 1 0 0 0 0 M END > (2617) 2617 > (2617) 3-Benzoylbenzyl bromide > (2617) 22071-24-5 > (2617) CHB00391 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.8271 -2.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -2.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -2.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -2.0894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 3 0 0 0 0 1 9 1 0 0 0 0 M END > (2618) 2618 > (2618) 3-Methylbenzyl cyanide > (2618) 2947-60-6 > (2618) CHB09151 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3826 -2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -1.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -2.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > (2619) 2619 > (2619) p-Hydroxybenzaldehyde > (2619) 123-08-0 > (2619) CHB18951 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7285 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -2.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -2.0071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6436 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -1.7061 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2620) 2620 > (2620) 3-Nitrobenzonitrile > (2620) 619-24-9 > (2620) CHB27561 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2722 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -2.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -1.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -1.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2621) 2621 > (2621) 2,3-Diaminobenzoic acid > (2621) 603-81-6 > (2621) CHB38871 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1744 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -2.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -2.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -2.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -2.0238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2622) 2622 > (2622) 4-Chlorobenzoic acid > (2622) 74-11-3 > (2622) CHB38881 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1843 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -2.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -2.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -1.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -2.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.3044 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5111 -1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -0.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.3469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -3.3894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 M END > (2623) 2623 > (2623) 2,4-Dichloro-5-sulfamoyl benzoic acid > (2623) 2736-23-4 > (2623) CHB38911 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2624) 2624 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 2.0759 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 -2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -2.0041 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4617 -2.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -1.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -1.7032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -3.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 M END > (2625) 2625 > (2625) 4-Chloro-3-sulfamoyl benzoic acid > (2625) 1205-30-7 > (2625) CHB38921 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.0618 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -2.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 -1.1794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2626) 2626 > (2626) 3-Fluorobenzoic acid > (2626) 445-38-9 > (2626) CHB38931 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.7355 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -2.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -3.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -1.7419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2627) 2627 > (2627) 2-Fluorobenzoic acid > (2627) 445-29-4 > (2627) CHB38941 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3500 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -1.3363 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2628) 2628 > (2628) 4-Bromobenzoic acid > (2628) 586-76-5 > (2628) CHB38951 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 3.4592 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -0.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 0.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -2.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 13 1 0 0 0 0 M END > (2629) 2629 > (2629) 1,3,5-Benzenetricarboxylic acid > (2629) 554-95-0 > (2629) CHB38961 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.1531 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -0.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 -2.3465 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (2630) 2630 > (2630) 5-Iodo-2-methylbenzoic acid > (2630) 54811-38-0 > (2630) CHB38971 $$$$ -ISIS- 01071015332D 16 17 0 0 0 0 0 0 0 0999 V2000 5.8338 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -2.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 -2.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2631) 2631 > (2631) 3-Phenoxybenzoic acid > (2631) 3739-38-6 > (2631) CHB38981 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1530 -2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -2.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -1.2807 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4798 -1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 -0.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -2.3231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -3.3656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 M END > (2632) 2632 > (2632) 2-Fluoro-4-chloro-5-sulfamoyl benzoic acid > (2632) 4793-22-0 > (2632) CHB38991 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8704 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -2.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -1.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -1.4758 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9136 -1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -0.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -1.7768 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2633) 2633 > (2633) 3-Chlorosulfony benzoic acid > (2633) 4025-64-3 > (2633) CHB39011 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2260 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -1.2738 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8278 -1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -1.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -1.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2634) 2634 > (2634) 4-Carboxybenzenesulfonamide > (2634) 138-41-0 > (2634) CHB39021 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2308 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -0.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -1.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -0.9088 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2635) 2635 > (2635) 4-(Bromomethyl)benzoic acid > (2635) 6232-88-8 > (2635) CHB39031 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 1.9968 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -2.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -1.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -3.1287 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2978 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -3.1287 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8024 -2.0863 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1034 -1.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -2.6075 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2006 -3.1287 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 M CHG 4 10 1 12 -1 13 1 15 -1 M END > (2636) 2636 > (2636) 4-Chloro-3,5-dinitrobenzoic acid > (2636) 118-97-8 > (2636) CHB39061 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 3.4255 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -2.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -3.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -2.5435 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5104 -3.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -2.2425 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4255 -1.3397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 10 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2637) 2637 > (2637) 2-Chloro-5-nitrobenzoic acid > (2637) 2516-96-3 > (2637) CHB39071 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 3.7447 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -2.4497 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6598 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -2.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6598 -1.2460 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2638) 2638 > (2638) 4-Chloro-3-nitrobenzoic acid > (2638) 96-99-1 > (2638) CHB39081 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 3.7135 -1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -1.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -1.8247 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6286 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -1.5238 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6286 -0.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2639) 2639 > (2639) 4-Hydroxy-3-nitrobenzoic acid > (2639) 616-82-0 > (2639) CHB39091 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 3.6323 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 -2.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 -1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -1.1063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0398 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 -2.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -3.1912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (2640) 2640 > (2640) 4-Hydroxy-3-aminobenzoic acid HCl > (2640) 1571-65-9 > (2640) CHB39111 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.6119 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 -3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -3.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -2.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -2.8469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -1.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2641) 2641 > (2641) 3-Amino-4-chlorobenzoic acid > (2641) 2840-28-0 > (2641) CHB39121 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9910 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -2.7188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -0.6339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2642) 2642 > (2642) 2-Chloro-5-aminobenzoic acid > (2642) 89-54-3 > (2642) CHB39131 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 6.6666 -2.3196 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.6241 -2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -2.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 -2.0186 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5392 -2.3196 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5392 -2.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -2.0186 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 4 1 1 10 -1 11 1 13 -1 M END > (2643) 2643 > (2643) Sodium 3-nitrobenzoate > (2643) 827-95-2 > (2643) CHB39141 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0108 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -3.0837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -3.0837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2644) 2644 > (2644) 1,4-Difluorobenzene > (2644) 540-36-3 > (2644) CHB54341 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.2027 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -1.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2645) 2645 > (2645) 3,4-Dibromo toluene > (2645) CHB54371 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2685 -1.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 -0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2646) 2646 > (2646) 3-Methylbenzyl amine > (2646) 100-81-2 > (2646) CHB58161 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4918 0.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 0.0668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 1.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2647) 2647 > (2647) 2-Amino-5-Fluorobenzylamine > (2647) CHB58171 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2048 2.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -0.0772 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5841 0.5435 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -0.0772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -0.6979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2648) 2648 > (2648) 2-(Trifluoromethyl)phenethylamine > (2648) CHB58241 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8958 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 0.6887 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0352 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.1511 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2062 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2649) 2649 > (2649) 2-Nitrobenzyl alcohol > (2649) 612-25-0 > (2649) CHB62961 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9081 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 0.5653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8851 0.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 1.1028 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2184 1.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2650) 2650 > (2650) 4-Nitrobenzyl alcohol > (2650) 619-73-8 > (2650) CHB62971 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7730 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 0.4208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3772 -0.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 0.7312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3105 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2651) 2651 > (2651) 3-Nitrobenzyl alcohol > (2651) 619-25-0 > (2651) CHB62981 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3949 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 2.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2652) 2652 > (2652) 2-Aminobenzyl alcohol > (2652) 5344-90-1 > (2652) CHB62991 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8204 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -0.6971 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4969 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -1.3737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 2.0091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -0.0206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2653) 2653 > (2653) 2,4-Difluorobenzenesulfonyl chloride > (2653) 13918-92-8 > (2653) CHB66361 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7779 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -1.8792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5303 -2.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.4651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -0.7074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2654) 2654 > (2654) 2-Fluoro-5-Methylbenzenesulfonyl chloride > (2654) 870704-14-6 > (2654) CHB66371 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9227 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.0008 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5993 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.6773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.0289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7563 -2.6148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 -2.3672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 -1.4430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -2.0289 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 11 1 0 0 0 0 3 15 1 0 0 0 0 M END > (2655) 2655 > (2655) 3-Bromo-5-(Trifluoromethyl)benzenesulfonyl chloride > (2655) 351003-46-8 > (2655) CHB66381 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2872 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 1.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -0.9784 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9638 -0.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -0.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -1.6549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 1.7278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 1.0513 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2656) 2656 > (2656) 3-Chloro-4-Fluorobenzenesulfonyl Chloride > (2656) 91170-93-3 > (2656) CHB66391 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7247 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 1.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.1775 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4013 -0.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -0.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.8541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 1.8522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (2657) 2657 > (2657) 3-Chloro-4-Methylbenzenesulfonyl chloride > (2657) 42413-03-6 > (2657) CHB66411 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8152 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 0.6939 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.1386 0.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 0.6939 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 0.6939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8448 0.0174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 0.6939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 1.3705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2658) 2658 > (2658) 4-(Trifluoromethyl)benzenesulfonyl Chloride > (2658) 2991-42-6 > (2658) CHB66421 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0639 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 -0.0865 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3874 -0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -0.0865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2659) 2659 > (2659) 4-Methylbenzenesulfonyl chloride > (2659) 98-59-9 > (2659) CHB66431 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3337 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -1.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -1.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2660) 2660 > (2660) 4'-Hydroxyacetophenone > (2660) 99-93-4 > (2660) CHB71381 $$$$ -ISIS- 01071015332D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6451 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -1.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (2661) 2661 > (2661) 3,4-(Methylenedioxy)-acetophenone > (2661) CHB71461 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4219 -1.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -0.0698 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2874 0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -0.5695 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7322 0.9296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -1.0692 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2662) 2662 > (2662) 2-Bromo-4-chloro-6-nitroaniline > (2662) 927-25-8 > (2662) CHB79561 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2990 0.6007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.3987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7220 0.1783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -0.3987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.9757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2663) 2663 > (2663) 2-Trifluoromethylaniline > (2663) 88-17-5 > (2663) CHB79571 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7487 1.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 4 8 1 0 0 0 0 M END > (2664) 2664 > (2664) 3-Ethylaniline > (2664) 587-02-0 > (2664) CHB79581 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6621 0.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -0.3195 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -0.3195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2665) 2665 > (2665) 2-Chloro-4-iodoaniline > (2665) 42016-93-3 > (2665) CHB79611 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2635 1.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 2.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.6966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (2666) 2666 > (2666) 5-Fluoro-3-Methylaniline > (2666) CHB79851 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4597 -1.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -2.0145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -0.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2667) 2667 > (2667) 2-Amino-5-Fluorobenzylamine > (2667) CHB79861 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4342 1.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 0.3513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1262 -0.2257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 0.9283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 0.3513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.3507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2668) 2668 > (2668) 2-Fluoro-3-(Trifluoromethyl)benzylamine > (2668) 239135-49-0 > (2668) CHB79881 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1540 -0.2118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.2112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4620 -0.6342 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.7882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -1.2112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -1.2112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 4 13 1 0 0 0 0 M END > (2669) 2669 > (2669) 2-Fluoro-5-(Trifluoromethyl)Benzylamine > (2669) 199296-61-2 > (2669) CHB79891 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1910 0.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 1.1654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2670) 2670 > (2670) 4-Fluoro-3-Methylbenzylamine > (2670) 261951-68-2 > (2670) CHB79911 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1413 0.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -0.3432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 1.6557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (2671) 2671 > (2671) 6-Chloro-2-Fluorobenzylamine > (2671) CHB79921 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9037 1.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2672) 2672 > (2672) 2,3-Dimethylbenzyl Amine > (2672) 51586-20-0 > (2672) CHB79931 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3744 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -0.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 2 7 1 0 0 0 0 1 14 1 0 0 0 0 M END > (2673) 2673 > (2673) 2-Benzylphenol > (2673) 28994-41-4 > (2673) CHB83441 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2518 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 2.0105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 1.0111 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 0.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2674) 2674 > (2674) 2-Amino-4-bromo-6-fluorophenol > (2674) CHB83471 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.4946 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 0.9139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2364 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 1.4136 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3601 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2675) 2675 > (2675) 2-Amino-5-nitrophenol > (2675) 121-88-0 > (2675) CHB83541 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0926 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -1.4682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 0.5307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -0.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -0.4687 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2271 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -0.9685 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2676) 2676 > (2676) 4,5-Dichloro-2-Fluoronitrobenzene > (2676) CHB85762 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0814 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.1411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 1.1411 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9469 0.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 1.6409 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2677) 2677 > (2677) 4-Fluoro-2-Methylnitrobenzene > (2677) CHB85792 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 -2.9483 1.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.7256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 1.7262 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 1.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 0.7268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (2678) 2678 > (2678) 4-Bromo-2-Fluorophenylhydrazine HCl > (2678) CHB85912 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9736 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -0.1087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (2679) 2679 > (2679) 4-Fluorostyrene > (2679) 405-99-2 > (2679) CHB86082 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2829 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 1.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 0.8064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3137 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 1 3 1 0 0 0 0 M END > (2680) 2680 > (2680) 1-(4-Isopropylphenyl)hydrazine > (2680) 63693-65-2 > (2680) CHB86281 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7025 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.8550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4140 1.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 3 5 1 0 0 0 0 M END > (2681) 2681 > (2681) (R)-(-)-2-Phenylglycinol > (2681) 56613-80-0 > (2681) CHB86561 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0043 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2682) 2682 > (2682) Pyridine-2,3-dicarboxylic acid > (2682) 89-00-9 > (2682) CHH00731 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4807 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 0.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 -0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2683) 2683 > (2683) 6-Hydroxy-2-pyridine carboxylic acid > (2683) 19621-92-2 > (2683) CHH00741 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4287 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -0.0046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0698 -0.2931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -0.5043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 0.4951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -0.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -0.2931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 1 12 1 0 0 0 0 M END > (2684) 2684 > (2684) 4-(Trifluoromethoxy)phenyl Isothiocyanate > (2684) 64285-95-6 > (2684) CHH01161 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.4374 2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 2.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.1057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (2685) 2685 > (2685) N,N'-Dimethylethylenediamine > (2685) 110-70-3 > (2685) CHO0089 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 0.5667 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -0.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 1.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 5 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2686) 2686 > (2686) Methyl Propionylacetate > (2686) 30414-53-0 > (2686) CHO0096 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 1.3905 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 1.3825 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.6017 1.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 1.6710 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.3825 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 1 4 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2687) 2687 > (2687) 3-Chloropropanesulfonylchloride > (2687) 1633-82-5 > (2687) CHO0097 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.4060 -0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 -0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -0.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 -0.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2688) 2688 > (2688) N,N'-Dimethyl-1,3-propanediamine > (2688) 111-33-1 > (2688) CHO0098 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9888 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 1.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 6 1 0 0 0 0 M END > (2689) 2689 > (2689) N-(2-Hydroxyethyl)-1,3-propanediamine > (2689) 4461-39-6 > (2689) CHO0099 $$$$ -ISIS- 01071015332D 8 5 0 0 0 0 0 0 0 0999 V2000 2.4533 1.1057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 1.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 1.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 1.1057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 1.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.3943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 M END > (2690) 2690 > (2690) 1,2-Dimethylhydrazine dihydrochloride > (2690) 306-37-6 > (2690) CHO0100 $$$$ -ISIS- 01071015332D 12 14 0 0 0 0 0 0 0 0999 V2000 1.2059 1.2252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3811 1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 1.2257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7082 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 0.7255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3600 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 1.7249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4944 1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 1.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (2691) 2691 > (2691) 1,3-Dimethyladamantane > (2691) 702-79-4 > (2691) CHO0104 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2692) 2692 > (2692) (¡À)-2-Azabicyclo[2,2,1]hept-5-en-3-one > (2692) 49805-30-3 > (2692) CHO0107 $$$$ -ISIS- 01071015332D 9 7 0 0 0 0 0 0 0 0999 V2000 5.3066 1.6128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 0.3473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 1.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.9801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 -0.2854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 5 1 0 0 0 0 8 9 1 0 0 0 0 M END > (2693) 2693 > (2693) Bis(2-chlorolethyl)amine hydro-chloride > (2693) 821-48-7 > (2693) CHO0126 $$$$ -ISIS- 01071015332D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8672 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 1.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 0.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4999 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 0.0177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 1.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -0.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -0.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 0.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 12 1 0 0 0 0 M END > (2694) 2694 > (2694) N-Cbz-L-histidine > (2694) 14997-58-1 > (2694) CHO0140 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2695) 2695 > (2695) Boc-Asp(oBzl)-oPn > (2695) 26048-69-1 > (2695) CHO0141 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 4.9322 -3.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -3.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7721 -3.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -3.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -2.6838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -2.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -1.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > (2696) 2696 > (2696) D-Cycloserine > (2696) 68-41-7 > (2696) CHO0142 $$$$ -ISIS- 01071015332D 4 3 0 0 0 0 0 0 0 0999 V2000 9.9027 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2680 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2680 -1.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1721 -0.8050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > (2697) 2697 > (2697) Thioacetamide > (2697) 62-55-5 > (2697) CHO0143 $$$$ -ISIS- 01071015332D 22 27 0 0 0 0 0 0 0 0999 V2000 1.0431 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 9 18 1 0 0 0 0 17 19 1 0 0 0 0 1 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 8 20 2 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 10 21 1 0 0 0 0 M END > (2698) 2698 > (2698) Benzo[ghi]perylene > (2698) 191-24-2 > (2698) CHB86652 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2699) 2699 > (2699) 191-24-2 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 4.3474 -4.5281 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7135 -4.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -4.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -3.7962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7135 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -3.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -3.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -4.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -4.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -5.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -4.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 -4.8941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6148 -4.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8827 -5.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 -5.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2700) 2700 > (2700) 1-Boc-4-methylpiperidine-4-carboxylic acid > (2700) 189321-63-9 > (2700) CHH01132 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.5159 -1.6216 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.0517 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -1.0029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0517 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -2.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -1.9310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5990 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -2.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -2.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2701) 2701 > (2701) 1-Boc-4-methylpiperidine-4-carboxylic acid > (2701) 189321-63-9 > (2701) CHH01132 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4986 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -3.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -4.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -3.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -2.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -3.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -4.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 2 5 1 0 0 0 0 16 17 1 0 0 0 0 11 16 1 0 0 0 0 M END > (2702) 2702 > (2702) ETHANETHIOIC ACID, [[(PHENYLMETHOXY)CARBONYL]AMINO]-, O-ETHYL ESTER > (2702) 91641-80-4 > (2702) CHB85528 $$$$ -ISIS- 01071015332D 12 13 0 0 0 0 0 0 0 0999 V2000 0.5524 -5.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -4.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -4.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 -6.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -6.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -6.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -4.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 4 6 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 M END > (2703) 2703 > (2703) Benzotriazole-5-carboxylic acid > (2703) 23814-12-2 > (2703) CHB38201 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 5.8654 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 -4.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -5.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -4.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -5.9312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8934 -6.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -5.4725 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2704) 2704 > (2704) 3-NITROPHENYLACETIC ACID > (2704) 1877-73-2 > (2704) CHB38202 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 5.8654 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 -4.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -5.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -4.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -5.9312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8934 -6.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -5.4725 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 11 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2705) 2705 > (2705) 3-NITROPHENYLACETIC ACID > (2705) 1877-73-2 > (2705) CHO0144 $$$$ -ISIS- 01071015332D 6 0 0 0 0 0 0 0 0 0999 V2000 1.3290 -4.8986 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -5.6930 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.8704 -4.1042 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 2.2463 -4.8986 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 1.3290 -6.4874 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 1.3290 -3.3098 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 M CHG 6 1 5 2 -2 3 -2 4 -2 5 -2 6 -2 M END > (2706) 2706 > (2706) vanadium pentoxide > (2706) 1314-62-1 > (2706) CHO0145 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8560 -1.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -1.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -1.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -1.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -1.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 0.2520 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (2707) 2707 > (2707) Methyl 3-iodo-4-methoxybenzoate > (2707) 35387-93-0 > (2707) CHB85501 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2708) 2708 > (2708) 3140-93-0 $$$$ -ISIS- 01071015332D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2976 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -0.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 13 16 1 0 0 0 0 M END > (2709) 2709 > (2709) 4'-AMINOBENZANILIDE > (2709) 17625-83-1 > (2709) CHB85502 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 0.2894 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -1.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -2.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -0.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -0.9623 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (2710) 2710 > (2710) 3-BROMO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-OL > (2710) 54738-73-7 > (2710) CHH06001 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.7876 -4.1445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -4.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -1.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2711) 2711 > (2711) 4-Aminoguinoline > (2711) 578-68-7 > (2711) CHH16501 $$$$ -ISIS- 01071015332D 18 19 0 0 0 0 0 0 0 0999 V2000 0.9774 -3.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.0733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1270 -3.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -3.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 -4.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -3.8736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2982 -4.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -4.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -4.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -3.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -3.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 7 11 1 0 0 0 0 3 8 1 0 0 0 0 2 18 1 0 0 0 0 M END > (2712) 2712 > (2712) 2-AMINO-3-(3-BENZYL-3H-IMIDAZOL-4-YL)-PROPIONIC ACID > (2712) 3617-60-5 > (2712) CHH06002 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2713) 2713 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1850 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -1.5391 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -3.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 1 3 1 0 0 0 0 1 11 2 0 0 0 0 M END > (2714) 2714 > (2714) 5-Amino-2-chloroacetophenone > (2714) 99914-14-4 > (2714) CHB79001 $$$$ -ISIS- 01071015332D 27 28 0 0 0 0 0 0 0 0999 V2000 1.8611 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -3.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -3.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -3.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -3.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -3.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -3.2410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3563 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -3.2410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -3.2410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -2.7608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -3.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -3.0009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6135 -3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -2.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -2.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -3.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 -3.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 6 11 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 9 16 1 0 0 0 0 22 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 4 27 1 0 0 0 0 M END > (2715) 2715 > (2715) L-Alanine 7-amido-4-methylcoumarin trifluoroacetate > (2715) 96594-10-4 > (2715) CHB85503 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 5.4582 -6.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -6.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -6.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -6.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -5.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -6.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -6.6748 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4038 -7.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -6.3782 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4310 -7.2678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2716) 2716 > (2716) 2-fluoro-3-nitrobenzaldehyde > (2716) 96516-29-9 > (2716) CHB54212 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9468 -3.5861 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.9468 -4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -4.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -3.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -4.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -3.5861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2717) 2717 > (2717) chlorotriethylsilane > (2717) 994-30-9 > (2717) CHS029 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3285 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -3.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2718) 2718 > (2718) p-hydroxybenzoic acid > (2718) 99-96-7 > (2718) CHB38202 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0454 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -5.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -4.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -4.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -3.7939 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2719) 2719 > (2719) 3-Bromo-4-methoxybenzoic acid > (2719) 99-58-1 > (2719) CHB38203 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0985 -5.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -4.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -4.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -5.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -5.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -5.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 -5.0514 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6243 -4.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 -5.7251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0985 -3.7040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2720) 2720 > (2720) 2-Amino-4-nitrophenol > (2720) 99-57-0 > (2720) CHB79002 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0367 -1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -1.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 0.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -1.0903 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2532 -0.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -1.6569 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2721) 2721 > (2721) 4-NITRO-1,2-PHENYLENEDIAMINE > (2721) 99-56-9 > (2721) CHB79003 $$$$ -ISIS- 01071015332D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4636 -5.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -5.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -4.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -4.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -5.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -6.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -6.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -6.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -6.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -5.2222 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1721 -4.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -5.2222 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4636 -4.0890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -6.3554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 9 14 1 0 0 0 0 7 8 1 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > (2722) 2722 > (2722) 2,6-Difluoro-N-(2-nitrophenyl)benzenamine > (2722) 1033225-43-2 > (2722) CHB85536 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8311 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -3.1522 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5136 -3.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -3.1522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -3.1522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2723) 2723 > (2723) 4-Chlorobenzenesulfonyl chloride > (2723) 98-60-2 > (2723) CHB66201 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1603 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -6.4154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9531 -5.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -6.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -7.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -7.4506 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -5.3803 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -6.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2724) 2724 > (2724) 2,6-Dibromo-4-tert-butylphenol > (2724) 98-22-6 > (2724) CHB54213 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1211 -1.7555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5300 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -2.3465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.1644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -2.0967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -1.7555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2725) 2725 > (2725) 3-Chlorobenzotrifluoride > (2725) 98-15-7 > (2725) CHB54222 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1085 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -3.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -3.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -2.4533 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5908 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -3.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -2.4533 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 M END > (2726) 2726 > (2726) Benzenesulfonyl Chloride > (2726) 98-09-9 > (2726) CHB66222 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4530 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -5.3177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4530 -4.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -5.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -6.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -7.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -6.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -7.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -6.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -5.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 9 14 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 M END > (2727) 2727 > (2727) Amino-naphthalen-1-yl-acetic acid > (2727) 97611-60-4 > (2727) CHB85504 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 5.7696 -6.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -6.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -5.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -6.4782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 -6.1286 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.8800 -6.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 -6.1286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 2 6 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2728) 2728 > (2728) 2,5-DIMETHYL-3-THIOPHENESULFONYL CHLORIDE > (2728) 97272-04-3 > (2728) CHB66232 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 8.3051 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 -3.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 -4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6548 -3.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6548 -2.3521 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.2604 -2.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 -2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 -1.7465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -3.5634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2071 -2.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -4.1690 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2561 -4.7747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > (2729) 2729 > (2729) 4-Chloro-3-nitrobenzenesulfonyl chloride > (2729) 97-08-5 > (2729) CHB66233 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.9442 1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 2.6468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 1.4355 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2730) 2730 > (2730) 2-Bromo-3-Chloropyridine > (2730) 96424-68-9 > (2730) CHH00101 $$$$ -ISIS- 01071015332D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5332 -8.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -8.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -9.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -9.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -9.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -7.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -9.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -9.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -9.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -8.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -9.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -9.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -9.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -9.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -9.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -9.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 5 15 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > (2731) 2731 > (2731) Benzophenone-4,4-Dicarboxylic acid > (2731) 964-68-1 > (2731) CHB85505 $$$$ -ISIS- 01071015332D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2403 -1.6712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 -1.6712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6407 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 0.2693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8457 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -0.7009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3199 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 5 12 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 3 16 1 0 0 0 0 M END > (2732) 2732 > (2732) 2,4,6-Tri-tert-butylaniline > (2732) 961-38-6 > (2732) CHB81301 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 5.4997 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -1.4985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.9529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -4.4073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3394 -2.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2733) 2733 > (2733) 3,4,5-Trifluorophenol > (2733) 99627-05-1 > (2733) CHB83111 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0032 -7.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -7.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -7.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -6.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -6.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -5.9196 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -7.0133 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8383 -6.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -7.5601 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3718 -8.1070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 9 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2734) 2734 > (2734) 2-CHLORO-4-NITRO-6-BROMOANILINE > (2734) 99-29-6 > (2734) CHB82901 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2735) 2735 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.5345 -4.9944 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9458 -4.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -4.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -4.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -5.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -5.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -4.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -4.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2736) 2736 > (2736) N-Methyl-4-piperidone > (2736) 1445-73-4 > (2736) CHH19601 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4913 -8.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -7.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -7.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -7.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -8.5677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -8.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -7.9755 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7158 -8.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -7.3416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4137 -6.6871 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 1 6 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 3 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2737) 2737 > (2737) 4-Bromo-5-nitro-2-thiophenecarboxaldehyde > (2737) 41498-07-1 > (2737) CHH19001 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 5.1207 1.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 1.6563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8869 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 1.6563 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2419 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2738) 2738 > (2738) 4-Dimethylaminopiperidine > (2738) 50533-97-6 > (2738) CHH19002 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 5.2655 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 -6.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -6.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -6.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -7.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 -6.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -5.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -6.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3767 -7.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -6.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4324 -6.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -6.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 5 10 1 0 0 0 0 9 13 1 0 0 0 0 M END > (2739) 2739 > (2739) Methyl 4-isocyanatobenzoate > (2739) 23138-53-6 > (2739) CHB85506 $$$$ -ISIS- 01071015332D 16 15 0 0 0 0 0 0 0 0999 V2000 1.9207 -3.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -3.3676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0509 -3.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -2.8654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1088 -3.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -4.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -3.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -3.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -3.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -2.3632 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -2.8654 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -4.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -4.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -4.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -4.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 5 11 1 1 0 0 0 2 12 1 1 0 0 0 13 14 1 0 0 0 0 8 13 1 0 0 0 0 15 16 1 0 0 0 0 10 15 1 0 0 0 0 M END > (2740) 2740 > (2740) meso-2,5-dibromoadipic acid diethyl ester > (2740) 869-10-3 > (2740) CHO0011 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1010 -9.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -9.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -8.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -8.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 -9.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -9.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -9.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -9.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -8.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 -7.4584 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -9.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2741) 2741 > (2741) 4-Hydroxy-3-iodobenzoic acid > (2741) 37470-46-5 > (2741) CHB48101 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 6.4612 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3515 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3515 -3.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 -3.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -2.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -3.7029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 -1.7384 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2742) 2742 > (2742) 3-Bromobenzamide > (2742) 22726-00-7 > (2742) CHB54032 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2743) 2743 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2744) 2744 > (2744) 22726-00-7 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4681 -1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -0.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -1.4217 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 9 12 1 0 0 0 0 M END > (2745) 2745 > (2745) Ethyl 4-hydroxy-3-iodobenzoate > (2745) 15126-07-5 > (2745) CHB54033 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.1997 -4.6797 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3025 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -4.6797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8047 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -3.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 -4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -5.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -4.9696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9961 -4.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 3 7 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2746) 2746 > (2746) 1-Boc-3-piperidinecarboxaldehyde > (2746) 118156-93-7 > (2746) CHO0146 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.1345 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -2.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -2.2794 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.9576 -2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -2.2794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 9 12 1 0 0 0 0 3 6 1 0 0 0 0 5 16 1 0 0 0 0 M END > (2747) 2747 > (2747) 3-(4-Chlorosulfonylphenyl)propionic acid methyl ester > (2747) 374537-95-8 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 5.1055 -4.0082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3358 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -4.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 -2.6751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0083 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 -3.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 -5.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 -5.7857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (2748) 2748 > (2748) 8-Oxa-3-azabicyclo octane HCl > (2748) 54745-74-3 > (2748) CHO0147 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6087 -4.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -4.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -4.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -3.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -3.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -4.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -4.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 -2.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 3 0 0 0 0 6 11 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2749) 2749 > (2749) (2-CYANOPHENYL)ACETIC ACID > (2749) 18698-99-2 > (2749) CHB85507 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 3.6108 -8.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -8.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -7.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -7.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -8.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -8.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -8.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -8.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -7.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 2 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 M END > (2750) 2750 > (2750) 5-Hydroxymethylfurfural > (2750) 67-47-0 > (2750) CHO0148 $$$$ -ISIS- 01071015332D 13 9 0 0 0 0 0 0 0 0999 V2000 7.2369 -2.7735 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4401 -2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2369 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 -1.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2369 -1.3656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0497 -3.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 -3.4774 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 -3.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -3.4774 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (2751) 2751 > (2751) Triethylamine Trihydrofluoride > (2751) 73602-61-6 > (2751) CHO0149 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3120 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -0.7120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4777 -1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.1953 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6103 0.3213 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (2752) 2752 > (2752) 1-Fluoro-3-nitrobenzene > (2752) 402-67-5 > (2752) CHB53901 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4154 -6.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -6.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -6.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -6.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -6.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -6.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -6.7040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -5.4773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2753) 2753 > (2753) 2',4'-Dichloroacetophenone > (2753) 2234-16-4 > (2753) CHB46001 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.8190 -4.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -4.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -4.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -4.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -5.0930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -3.1335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -4.1132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9705 -4.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -3.6234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2754) 2754 > (2754) 2,5-Dichloronitrobenzene > (2754) 89-61-2 > (2754) CHB53902 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.3083 -9.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -9.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -9.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -9.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -10.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -10.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -8.5162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -8.5162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -9.8822 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1253 -10.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -9.1992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2755) 2755 > (2755) 2,3-Dichloronitrobenzene > (2755) 3209-22-1 > (2755) CHB53903 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 4.3241 -4.5265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7048 -4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 -4.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 -4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 -3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -5.1458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -3.9073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -4.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -4.5265 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2756) 2756 > (2756) 3-Bromobenzotrifluoride > (2756) 401-78-5 > (2756) CHB53904 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 0.4854 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -7.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -7.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -7.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -7.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -7.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -8.4380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0101 -8.1720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -8.8988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -8.7040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -6.5952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -6.5952 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0814 -6.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -6.1344 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0466 -7.5166 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3126 -7.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -7.0559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 2 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 12 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 15 1 0 0 0 0 M CHG 4 12 1 14 -1 15 1 17 -1 M END > (2757) 2757 > (2757) 1,3-Dinitro-2-chloro-5-trifluoromethylbenzene > (2757) 393-75-9 > (2757) CHB53905 $$$$ -ISIS- 01071015332D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2171 -2.5628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0632 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -4.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -4.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -2.2825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -2.8431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -2.0773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -4.5048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7777 -4.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -4.9903 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4647 -3.5338 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7450 -3.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -4.0193 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9041 -4.5048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -2.5628 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 3 18 1 0 0 0 0 M CHG 4 11 1 13 -1 14 1 16 -1 M END > (2758) 2758 > (2758) 2,4-Dichloro-3,5-dinitrobenzotrifluoride > (2758) 29091-09-6 > (2758) CHB53906 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 4.8166 -6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -7.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -7.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -6.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -6.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 -6.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -7.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -6.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -7.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -7.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 M END > (2759) 2759 > (2759) 3,5-Dimethyl-p-anisic acid > (2759) 21553-46-8 > (2759) CHB45001 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5000 -4.6436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -3.6278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6203 -3.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -4.1357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -2.6120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2760) 2760 > (2760) 3-Fluoro-2-nitroaniline > (2760) 567-63-5 > (2760) CHB45002 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4071 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -4.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -4.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -4.7880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -2.0780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -3.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2336 -4.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -2.7555 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2761) 2761 > (2761) 2,6-Difluoronitrobenzene > (2761) 19064-24-5 > (2761) CHB45003 $$$$ -ISIS- 01071015332D 16 17 0 0 0 0 0 0 0 0999 V2000 2.3501 -4.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -4.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -4.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -5.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -4.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -3.8560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -4.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -5.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -4.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -4.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -3.8560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -5.6407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 7 9 1 0 0 0 0 M END > (2762) 2762 > (2762) N-(2,6-Difluorophenyl)-1,2-benzenediamine > (2762) 1033225-44-3 > (2762) CHB85673 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 5.1799 -6.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -5.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -6.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -6.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -7.6453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1799 -8.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -8.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -8.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 4 5 1 0 0 0 0 M END > (2763) 2763 > (2763) 2-Ethylhexyl acetate > (2763) 103-09-3 > (2763) CHO0152 $$$$ -ISIS- 01071015332D 18 17 0 0 0 0 0 0 0 0999 V2000 -1.3236 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -10.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -9.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -10.2367 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2933 -9.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -9.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -9.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -9.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -10.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -10.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 -10.5341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7675 -11.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -10.2367 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3540 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -9.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -11.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -12.0213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 12 1 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2764) 2764 > (2764) N,N-Dimethyl-3-(4-nitrophenoxy)-1-propanamine HCl > (2764) 91430-80-7 > (2764) CHO0153 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6723 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.2742 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.2672 -3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -2.3818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 11 14 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2765) 2765 > (2765) 1-[(chloromethyl)sulfonyl]-Naphthalene > (2765) 87491-79-0 > (2765) CHB85674 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2591 -4.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -4.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -3.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -3.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -4.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -4.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -4.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -4.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2766) 2766 > (2766) 5-Bromovaleryl chloride > (2766) 4509-90-4 > (2766) CHO0154 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2767) 2767 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4633 -0.7138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -1.4893 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.1671 -1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -2.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -2.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -2.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 6 8 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 4 12 1 0 0 0 0 M END > (2768) 2768 > (2768) 4-Acetyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine > (2768) 57756-36-2 > (2768) CHB85675 $$$$ -ISIS- 01071015332D 5 3 0 0 0 0 0 0 0 0999 V2000 0.7082 -7.5233 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.7082 -6.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -5.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -6.8894 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0237 -6.2555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M CHG 2 1 1 4 -1 M END > (2769) 2769 > (2769) Potassium thioacetate > (2769) 10387-40-3 > (2769) CHO0155 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3718 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 -4.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -4.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -3.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -3.6286 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -4.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2770) 2770 > (2770) (3-methyl-4-pyridinyl)boronic acid > (2770) 894808-72-1 > (2770) CHH00102 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 4.8277 -8.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -8.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -8.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -8.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -7.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -7.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -7.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -8.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -7.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -8.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -8.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2771) 2771 > (2771) 3-methoxy-4-methylbenzaldehyde > (2771) 24973-22-6 > (2771) CHB85676 $$$$ -ISIS- 01071015332D 35 41 0 0 0 0 0 0 0 0999 V2000 0.2365 -3.5372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2709 -3.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -4.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 -3.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -3.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -1.7073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0084 -1.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -1.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -3.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -3.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 -3.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -3.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 -3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -3.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -3.8222 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3315 -3.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -3.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 20 21 1 0 0 0 0 17 20 1 0 0 0 0 1 14 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 35 1 0 0 0 0 31 32 1 0 0 0 0 28 31 1 0 0 0 0 1 25 1 0 0 0 0 M END > (2772) 2772 > (2772) 9,9-Bis[4-(glycidyloxy)phenyl]fluorene > (2772) 47758-37-2 > (2772) CHB85677 $$$$ -ISIS- 01071015332D 22 20 0 0 0 0 0 0 0 0999 V2000 0.1468 -3.7816 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.1468 -3.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -3.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 -4.1186 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0669 -4.5791 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3935 -4.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -4.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 6 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 10 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (2773) 2773 > (2773) Tetrabutylammonium Hydrogensulfate > (2773) 32503-27-8 > (2773) CHO0156 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2666 -4.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -3.2078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9970 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 -4.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -3.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -4.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 8 1 0 0 0 0 M END > (2774) 2774 > (2774) 2-METHYL-2-PIPERIDINE CARBOXYLIC ACID > (2774) 72518-41-3 > (2774) CHO0157 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 2.2914 -6.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -6.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -6.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -6.9612 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -6.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -7.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -6.9612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1657 -7.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -7.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 -6.3469 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5204 -6.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -5.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 1 4 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 7 1 0 0 0 0 M END > (2775) 2775 > (2775) Allylboronic acid, pinacol ester > (2775) 72824-04-5 > (2775) CHO0158 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 1.0126 -1.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6090 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 5 6 3 0 0 0 0 1 5 1 0 0 0 0 3 7 2 0 0 0 0 M END > (2776) 2776 > (2776) 3-Methylenecyclobutanecarbonitrile > (2776) 15760-35-7 > (2776) CHO0159 $$$$ -ISIS- 01071015332D 34 33 0 0 0 0 0 0 0 0999 V2000 -1.7421 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -1.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -1.7803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 2 0 0 0 0 3 18 1 0 0 0 0 1 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 19 33 2 0 0 0 0 19 34 1 0 0 0 0 2 34 1 0 0 0 0 M END > (2777) 2777 > (2777) N,N'-Ethanediylbis(tetradecanamide) > (2777) 5136-46-9 > (2777) CHO0160 $$$$ -ISIS- 01071015332D 14 12 0 0 0 0 0 0 0 0999 V2000 2.1457 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -7.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -7.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -7.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -6.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -7.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -7.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -7.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -5.9922 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 9 11 1 0 0 0 0 13 14 1 0 0 0 0 M END > (2778) 2778 > (2778) 7-Amino-heptanoic acid ethyl ester hydrochloride > (2778) 29840-65-1 > (2778) CHO0161 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4808 -5.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -5.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -5.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -5.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -5.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -5.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -5.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -4.7108 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 6 12 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2779) 2779 > (2779) 1-(3-bromo-4-methoxyphenyl)ethan-1-one > (2779) 35310-75-9 > (2779) CHB45004 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.9826 -8.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -9.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -8.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -8.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -7.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 -8.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -9.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -8.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -9.2571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2780) 2780 > (2780) 2-Chloropyridine-4-carbaldehyde > (2780) 101066-61-9 > (2780) CHB53907 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.0542 -3.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -4.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -4.5963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -3.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -3.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -4.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2781) 2781 > (2781) 5-METHYL-1,3-OXAZOLE-4-CARBOXYLIC ACID > (2781) 103879-58-9 > (2781) CHO0162 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7535 -7.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -8.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -8.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -8.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -8.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -7.3980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -8.0646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9080 -7.2949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -8.0646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -8.8343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 M END > (2782) 2782 > (2782) 3-(Trifluoromethyl)pyridine > (2782) 3796-23-4 > (2782) CHH00103 $$$$ -ISIS- 01071015332D 29 33 0 0 0 0 0 0 0 0999 V2000 3.6872 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -4.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -5.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -5.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -5.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -5.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -4.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -4.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -4.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -3.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -4.0332 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4174 -4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 -3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -4.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -5.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 -5.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -4.6953 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9366 -4.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3311 -4.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -4.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 23 26 1 0 0 0 0 13 22 1 0 0 0 0 1 15 1 0 0 0 0 M END > (2783) 2783 > (2783) [1-{2-(4-Morpholinyl)ethyl}-1H-indol-3-yl]-1-naphthalenylmethanone > (2783) 103610-04-4 > (2783) CHB85678 $$$$ -ISIS- 01071015332D 21 21 0 0 0 0 0 0 0 0999 V2000 3.0842 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 -3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -3.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -4.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4720 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 7 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 14 1 0 0 0 0 M END > (2784) 2784 > (2784) Octyl 4-methoxycinnamate > (2784) 5466-77-3 > (2784) CHB85679 $$$$ -ISIS- 01071015332D 18 18 0 0 0 0 0 0 0 0999 V2000 7.8496 -8.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -8.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -8.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -9.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 -8.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 -8.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -8.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -8.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8496 -9.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 -8.7088 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7718 -9.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -9.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 -9.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -9.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -9.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 -9.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -9.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -9.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 11 1 0 0 0 0 M CHG 1 10 -1 M END > (2785) 2785 > (2785) OCTYL-SALICYLATE > (2785) 118-60-5 > (2785) CHB85680 $$$$ -ISIS- 01071015332D 15 14 0 0 0 0 0 0 0 0999 V2000 2.8711 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -6.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -7.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -6.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -6.0588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2375 -5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -5.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -5.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -6.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -6.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -6.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 10 1 0 0 0 0 3 6 1 0 0 0 0 14 15 1 0 0 0 0 5 14 1 0 0 0 0 M END > (2786) 2786 > (2786) ETHYL BUTYLACETYLAMINOPROPIONATE > (2786) 52304-36-6 > (2786) CHO0163 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.5318 -10.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -9.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -9.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -10.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -10.9422 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -10.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -9.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -10.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -8.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -11.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (2787) 2787 > (2787) Methyl 3-hydroxythiophene-2-carboxylate > (2787) 5118-06-9 > (2787) CHO0164 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 6.8077 -6.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -6.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -4.4349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2298 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0966 -4.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -4.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -2.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 3 7 1 0 0 0 0 M END > (2788) 2788 > (2788) 4-FORMYL TETRA HYDROPYRAN $$$$ -ISIS- 01071015332D 9 10 0 0 0 0 0 0 0 0999 V2000 3.6996 -6.4782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5593 -6.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -5.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 -4.5032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1008 -3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -5.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -5.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -4.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -5.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 2 0 0 0 0 M END > (2789) 2789 > (2789) 2-Azabicyclo[2,2,2]octan-3-one > (2789) 3306-69-2 > (2789) CHO0166 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8194 -9.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -10.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -8.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -9.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -8.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -8.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -9.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -10.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -10.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -7.6198 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -11.5698 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 M END > (2790) 2790 > (2790) 2-Bromo-1-(2-bromophenyl)ethan-1-one > (2790) 49851-55-0 > (2790) CHB53908 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3803 -6.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 -6.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -5.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -5.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -6.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -6.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -6.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -6.7934 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 M END > (2791) 2791 > (2791) 5-Bromosalicylaldehyde > (2791) 1761-61-1 > (2791) CHB53909 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 0.4861 -3.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -1.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -3.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -2.7440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1606 -1.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -3.1334 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5372 -2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 5 1 0 0 0 0 4 8 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > (2792) 2792 > (2792) 2-Methyl-1-nitroguanidine > (2792) 4245-76-5 > (2792) CHO0167 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4393 -9.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -10.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -9.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -9.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -9.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -10.3386 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -10.3386 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2793) 2793 > (2793) 1-Bromo-3-iodobenzene > (2793) 591-18-4 > (2793) CHB53910 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.7370 -6.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -6.4410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7060 -6.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -6.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -6.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -6.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -5.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -6.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -7.2741 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2794) 2794 > (2794) 2-Bromohexanoic Acid > (2794) 616-05-7 > (2794) CHO0168 $$$$ -ISIS- 01071015332D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3493 -5.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -6.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 -6.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -6.3431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4042 -5.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 -5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 -6.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -6.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -6.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -6.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -5.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -5.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -5.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -5.7974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1584 -6.2700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -6.0703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -5.3249 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 11 14 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2795) 2795 > (2795) 4-[4-(TRIFLUOROMETHOXY)PHENOXY]PIPERIDINE > (2795) 287952-67-4 > (2795) CHB85683 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1576 -6.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -7.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -7.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -6.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -6.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -7.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -7.2628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2796) 2796 > (2796) 4-FLUORO-ALPHA-METHYLSTYRENE > (2796) 350-40-3 $$$$ -ISIS- 01071015332D 13 12 0 0 0 0 0 0 0 0999 V2000 5.1332 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2637 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7109 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1581 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6053 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0526 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -8.2535 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2797) 2797 > (2797) Lauryl bromide > (2797) CHO0169 $$$$ -ISIS- 01071015332D 20 23 0 0 0 0 0 0 0 0999 V2000 2.5290 -11.9138 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8965 -11.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -10.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -10.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -10.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -11.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -11.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -12.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -12.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -13.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -13.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -13.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -12.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -11.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 -12.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -12.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -11.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -11.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 -11.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -10.1529 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 1 14 1 0 0 0 0 5 20 1 0 0 0 0 M END > (2798) 2798 > (2798) 3-Bromo-N-phenylcarbazole > (2798) 1153-85-1 > (2798) CHB85684 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 9.2311 -6.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5716 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -6.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -3.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -2.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5716 -3.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8906 -7.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -6.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2799) 2799 > (2799) 4-Hydroxy-3-methoxybenzonitrile > (2799) 4421-08-3 > (2799) CHB85685 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.9739 -9.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -9.1406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9739 -8.3788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -8.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -9.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -9.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -9.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -9.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -8.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 M END > (2800) 2800 > (2800) 3-Morpholine carboxylic acid > (2800) 77873-76-8 > (2800) CHO0170 $$$$ -ISIS- 01071015332D 41 42 0 0 0 0 0 0 0 0999 V2000 1.6461 -5.5053 0.0000 Pd 0 2 0 0 0 0 0 0 0 0 0 0 0.5884 -5.5053 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7646 -5.8106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1172 -5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -6.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -6.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -6.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -6.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -5.5053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 -5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -5.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -5.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5884 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -4.5893 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.3512 -4.8946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1749 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -5.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -5.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -4.2840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7038 -4.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -3.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -3.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -4.5893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6461 -4.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -4.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -5.5053 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.8223 -5.2000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 2 9 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 21 28 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 21 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 3 1 2 40 -1 41 -1 M END > (2801) 2801 > (2801) Bis(tricyclohexylphosphine)palladium(II) Dichlorid > (2801) 29934-17-6 > (2801) CHO0171 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7514 -5.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -5.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -5.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -6.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -6.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 -5.8003 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9789 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 -5.8003 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2064 -6.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -5.0916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4762 -5.8003 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 4 6 1 8 1 10 -1 11 -1 M END > (2802) 2802 > (2802) 4-Nitro-3-picoline N-oxide > (2802) 1074-98-2 > (2802) CHH00104 $$$$ -ISIS- 01071015332D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0474 -5.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -5.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -6.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -6.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -6.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -6.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -6.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -7.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -6.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -6.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -7.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -7.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -6.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -6.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 13 14 1 0 0 0 0 7 13 1 0 0 0 0 15 16 1 0 0 0 0 6 15 1 0 0 0 0 17 18 1 0 0 0 0 12 17 1 0 0 0 0 M END > (2803) 2803 > (2803) Ethyl 5,6-dimethoxy-1H-indazole-3-carboxylate > (2803) 29281-06-9 > (2803) CHB85686 $$$$ -ISIS- 01071015332D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.0795 -7.6080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7088 -7.6080 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0235 -8.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -7.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -7.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -8.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -6.5180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6245 -6.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -6.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -5.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -8.1530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8645 -7.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -8.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -8.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 6 11 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2804) 2804 > (2804) N,N-Dimethylformamide di-tert-butyl acetal > (2804) 36805-97-7 > (2804) CHO0172 $$$$ -ISIS- 01071015332D 5 4 0 0 0 0 0 0 0 0999 V2000 2.7942 -12.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -11.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -11.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -11.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -10.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 2 5 2 0 0 0 0 M END > (2805) 2805 > (2805) 3-Butyn-2-one > (2805) 1423-60-5 > (2805) CHO0173 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.7054 -4.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -4.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -6.1137 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9730 -7.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -6.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -5.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 2 3 1 0 0 0 0 M END > (2806) 2806 > (2806) Hydroxylamine-O-sulfonic acid > (2806) 2950-43-8 > (2806) CHO0174 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.5741 -6.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -7.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -7.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -7.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -6.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -5.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -7.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -7.4808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (2807) 2807 > (2807) 3-Fluoro-5-hydroxypyridine > (2807) 209328-55-2 > (2807) CHH00105 $$$$ -ISIS- 01071015332D 17 16 0 0 0 0 0 0 0 0999 V2000 4.6174 -9.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -10.2543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6677 -10.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -10.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -9.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -8.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 -9.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -10.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -9.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -10.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 -10.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -10.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -11.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -11.3046 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4254 -11.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -12.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -11.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 5 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 8 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 11 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 2 14 1 0 0 0 0 M END > (2808) 2808 > (2808) 2-Phosphonobutane-1,2,4-tricarboxylic acid > (2808) 37971-36-1 > (2808) CHO0175 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 2.2956 -5.5575 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8498 -4.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -5.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -6.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -6.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -5.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -6.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -6.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -5.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -4.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -4.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 1 6 1 0 0 0 0 M END > (2809) 2809 > (2809) N-phenylpyrazole > (2809) 1126-00-7 > (2809) CHB85623 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1967 -10.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -10.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -9.4961 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6109 -9.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -9.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -8.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -9.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2810) 2810 > (2810) N,N,N-Trimethylethylenediamine > (2810) 142-25-6 > (2810) CHO0176 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 5.7904 -7.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -7.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2448 -7.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -7.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5169 -6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -7.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5169 -7.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -7.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -5.4886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 1 3 1 0 0 0 0 M END > (2811) 2811 > (2811) N-(2-Chlorobenzyl)-N-Methylamine > (2811) 94-64-4 > (2811) CHB53913 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3437 -7.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -6.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -7.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -6.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -5.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -5.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -6.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -7.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -6.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2812) 2812 > (2812) N-Methyl phenethylamine > (2812) 589-08-2 > (2812) CHB85624 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2813) 2813 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4874 -5.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -5.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -5.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2814) 2814 > (2814) N-Methyl aniline > (2814) 100-618 > (2814) CHB79004 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 4.7325 -8.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -9.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -8.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -7.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -7.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 -7.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 -9.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -7.2081 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -9.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (2815) 2815 > (2815) 3-amino-4-bromo phenol > (2815) 100367-37-1 > (2815) CHB79005 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2650 -10.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -9.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -10.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -9.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -8.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -8.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -8.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -10.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -8.2706 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2816) 2816 > (2816) 4-bromo-3-methylaniline > (2816) 6933-10-4 > (2816) CHB79006 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.3934 -3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -4.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -4.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -3.1826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -3.9990 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -4.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -3.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -2.3661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2817) 2817 > (2817) 2-chloropyridine-3-boronic acid > (2817) 381248-04-0 > (2817) CHH00106 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 6.5652 -12.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -11.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9794 -11.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4508 -12.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9794 -13.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -13.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 -12.3068 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -13.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -11.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -13.9397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -10.6738 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (2818) 2818 > (2818) 2-chloro-6-fluorophenylboronic acid > (2818) 313545-32-3 > (2818) CHB53914 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2275 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -6.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -6.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -4.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -4.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -5.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -4.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -5.3384 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2819) 2819 > (2819) 2-Chloro-5-methoxypyrimidine > (2819) 22536-65-8 > (2819) CHH06003 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.3361 -7.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -8.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -9.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -10.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -10.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -10.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -10.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -9.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -10.0378 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2217 -9.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -10.8543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2820) 2820 > (2820) 2-Nitroanisole > (2820) 91-23-6 > (2820) CHB83101 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 3.6409 -10.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -11.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -10.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -9.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -9.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -9.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -8.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -8.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -9.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -10.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -10.2821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 -9.4886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0624 -10.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -8.9170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0724 -8.3455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 1 11 1 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 12 1 0 0 0 0 8 15 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2821) 2821 > (2821) 4-Chloro-5-nitrophthalimide > (2821) 6015-57-2 > (2821) CHOZ0007 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.5219 -7.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -7.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -7.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -6.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -6.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -5.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -6.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -7.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -7.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -7.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -6.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -7.3192 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3328 -6.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -7.8713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 1 11 1 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 12 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (2822) 2822 > (2822) 4-Nitrophthalimide > (2822) 89-40-7 > (2822) CHOZ0008 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6336 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -0.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -2.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2823) 2823 > (2823) 3-Hydroxybenzoic acid > (2823) 99-06-9 > (2823) CHB38204 $$$$ -ISIS- 01071015332D 3 2 0 0 0 0 0 0 0 0999 V2000 3.5650 -4.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -3.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -4.2028 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > (2824) 2824 > (2824) Iodoethane > (2824) 75-03-6 > (2824) CHO0177 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2065 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -4.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -4.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -4.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -4.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -4.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 -4.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -5.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 5 11 1 0 0 0 0 1 13 1 0 0 0 0 M END > (2825) 2825 > (2825) 3,4-Dimethoxyphenethyl alcohol > (2825) 7417-21-2 > (2825) CHB96101 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2826) 2826 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 0.5923 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -3.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -3.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -4.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -4.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -3.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -3.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -2.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2935 -2.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -2.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 6 13 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (2827) 2827 > (2827) 4-Nitrophthalic acid > (2827) 610-27-5 > (2827) CHB38205 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0133 -7.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -7.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -7.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -7.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -7.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -8.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -8.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -7.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -8.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -6.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -8.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (2828) 2828 > (2828) Methyl 3-hydroxybenzoate > (2828) 19438-10-9 > (2828) CHB83102 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0538 -9.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -8.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -8.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -7.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -8.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -8.8823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -9.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -8.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -9.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -8.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 -7.8578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 7 1 0 0 0 0 5 11 1 0 0 0 0 M END > (2829) 2829 > (2829) 6-chloro-3-n-butylpyridine > (2829) 136117-94-7 > (2829) CHH00107 $$$$ -ISIS- 01071015332D 26 29 0 0 0 0 0 0 0 0999 V2000 1.6646 -9.9172 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9900 -9.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -9.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -8.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -8.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -7.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -8.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -9.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -9.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -9.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -9.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -10.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -9.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -9.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -8.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -8.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -7.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -8.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -8.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -8.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -8.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -10.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -11.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -11.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 14 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 3 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 22 1 0 0 0 0 M END > (2830) 2830 > (2830) 1-Pentyl-3-(1-naphthoyl)indole > (2830) 209414-07-3 > (2830) CHB85553 $$$$ -ISIS- 01071015332D 4 3 0 0 0 0 0 0 0 0999 V2000 1.7515 -12.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -11.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -13.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -12.7480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > (2831) 2831 > (2831) Thioacetic acid > (2831) 507-09-5 > (2831) CHO0192 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.2975 -8.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -9.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -9.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -8.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -8.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -9.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -8.0549 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0577 -7.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -8.7015 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 1 8 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2832) 2832 > (2832) (1-nitroprop-1-en-2-yl)benzene > (2832) 15795-70-7 > (2832) CHB85508 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 1.6801 -9.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -9.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -9.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -8.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -8.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 -9.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -9.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 3 6 1 0 0 0 0 M END > (2833) 2833 > (2833) 4-cyanoimidazole > (2833) 108257-41-6 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 1.8024 -10.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -10.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -10.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -11.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -10.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8363 -9.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -10.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -10.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -10.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -9.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -10.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -9.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -11.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 M END > (2834) 2834 > (2834) 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one > (2834) 21618-92-8 > (2834) CHB85509 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 0.4891 -12.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -12.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -12.5521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2137 -11.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -11.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -12.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -12.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (2835) 2835 > (2835) D-Prolinol > (2835) 68832-13-3 > (2835) CHH19004 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 3.1769 -9.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -10.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -10.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -11.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -10.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -11.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -10.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -10.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -9.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -10.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 -9.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 -8.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 -11.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -10.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -11.9754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 7 13 1 0 0 0 0 4 15 1 0 0 0 0 M END > (2836) 2836 > (2836) 4-Chloro-6,7-dimethoxy-quinoline > (2836) 35654-56-9 > (2836) CHH16502 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 2.2395 -9.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -9.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -9.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -9.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -9.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -9.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 -9.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 4 1 0 0 0 0 M END > (2837) 2837 > (2837) Butyl Nitrite > (2837) 544-16-1 > (2837) CHO0178 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3603 -9.9694 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7336 -10.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -10.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 -9.9694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4801 -9.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -9.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -9.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -10.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -9.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -10.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -9.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -9.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5062 -8.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -9.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -10.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 4 7 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2838) 2838 > (2838) N-BOC-4-PIPERIDINECARBOXALDEHYDE > (2838) 137076-22-3 > (2838) CHH15502 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.0347 -14.9337 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6614 -15.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -15.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -14.9337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -14.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -14.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -14.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -15.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -14.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -13.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > (2839) 2839 > (2839) METHYL PIPERAZINE-1-CARBOXYLATE > (2839) 50606-31-0 > (2839) CHH08901 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2840) 2840 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 0.1978 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 -4.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -4.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 -5.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.7884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (2841) 2841 > (2841) 3-Fluoropyridine > (2841) 372-47-4 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4494 -3.7556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.5307 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1413 -2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -2.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -3.1670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (2842) 2842 > (2842) 5-Chloro-2-methyl-4-isothiazolin-3-one > (2842) 26172-55-4 > (2842) CHH17001 $$$$ -ISIS- 01071015332D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.9910 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -2.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -2.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 2 0 0 0 0 1 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 16 17 1 0 0 0 0 M END > (2843) 2843 > (2843) MYRISTYL MYRISTATE > (2843) 3234-85-3 > (2843) CHO0179 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.1426 -5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -5.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -4.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -5.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -5.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 5 1 0 0 0 0 M END > (2844) 2844 > (2844) 3-PYRIDYLACETONITRILE > (2844) 6443-85-2 > (2844) CHH00109 $$$$ -ISIS- 01071015332D 18 15 0 0 0 0 0 0 0 0999 V2000 0.4494 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -3.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -3.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -3.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -4.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -4.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7028 -4.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -4.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -4.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 9 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 2 1 0 0 0 0 M END > (2845) 2845 > (2845) Pyrocarbonicacidamylester > (2845) 68835-89-2 > (2845) CHO0180 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 3.3298 -2.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -3.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -2.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -3.5028 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8245 -2.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -2.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 4 1 0 0 0 0 M END > (2846) 2846 > (2846) cyclohexyl nitrite > (2846) 5156-40-1 > (2846) CHO0181 $$$$ -ISIS- 01071015332D 20 20 0 0 0 0 0 0 0 0999 V2000 6.2486 -4.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2486 -5.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6335 -5.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 -4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -6.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -6.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -7.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -7.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -6.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -6.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -4.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 -6.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 -6.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -6.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -5.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0938 -5.5202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0938 -4.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7088 -5.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0938 -6.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 4 6 1 0 0 0 0 1 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 13 14 1 0 0 0 0 3 13 1 1 0 0 0 M END > (2847) 2847 > (2847) (3S)-3-(N-Boc-amino)-1-chloro-4-phenyl-2-butanone > (2847) 102123-74-0 > (2847) CHB85693 $$$$ -ISIS- 01071015332D 5 5 0 0 0 0 0 0 0 0999 V2000 3.0988 -3.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 M END > (2848) 2848 > (2848) 2-Azetidinone > (2848) 930-21-2 > (2848) CHH14002 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 -1.1552 -4.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 -3.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -4.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -3.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -3.6517 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1035 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -4.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 5 1 0 0 0 0 M END > (2849) 2849 > (2849) 3-(Dimethylamino)-acrolein > (2849) 927-63-9 > (2849) CHO0182 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 0.2504 -2.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -1.0254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -2.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -1.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (2850) 2850 > (2850) 2-Amino-1,3,4-thiadiazole > (2850) 4005-51-0 > (2850) CHH17002 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5143 -3.6963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -3.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -2.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -3.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -2.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2851) 2851 > (2851) 2,6-Dicarboxy Aniline > (2851) 39622-79-2 > (2851) CHB79007 $$$$ -ISIS- 01071015332D 10 11 0 0 0 0 0 0 0 0999 V2000 0.1332 -3.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -3.5456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -1.6523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 M END > (2852) 2852 > (2852) 4-Chloro-7-azaindole > (2852) 55052-28-3 > (2852) CHH14003 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 2.2253 0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 0.3887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7718 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -1.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -1.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 9 14 1 0 0 0 0 1 5 1 0 0 0 0 M END > (2853) 2853 > (2853) Naphthalenylisopropylamine > (2853) 18085-03-5 > (2853) CHB85583 $$$$ -ISIS- 01071015332D 17 16 0 0 0 0 0 0 0 0999 V2000 2.0921 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -2.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -2.6011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -3.5477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3250 -4.0943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -3.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -3.0012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -3.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -4.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 -4.6408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 7 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 1 14 1 0 0 0 0 16 17 1 0 0 0 0 M END > (2854) 2854 > (2854) 2-Hydroxymethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride > (2854) 103577-66-8 > (2854) CHH00201 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9757 -3.9214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -4.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -3.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -3.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -5.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -5.2095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 -5.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -5.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 4 6 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 M END > (2855) 2855 > (2855) Ethyl-2-amino-thiazole-4-carboxylate > (2855) 5398-36-7 > (2855) CHH17003 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 0.3192 -5.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -6.1121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -7.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -7.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -6.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -5.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -6.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 -7.3290 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 M END > (2856) 2856 > (2856) 6-BROMO-1,2,3,4-TETRA HYDRO ISO QUINOLINE > (2856) 226942-29-6 > (2856) CHH16503 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.5773 -5.0231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0542 -4.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -4.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -5.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -5.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -5.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -4.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -5.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -4.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 3 9 2 0 0 0 0 M END > (2857) 2857 > (2857) 3-OXO-1-CYCLO PENTANECARBOXYLIC ACID > (2857) 98-78-2 > (2857) CHH19005 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 3.1845 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -1.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -3.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -4.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -4.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -4.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -3.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -2.8280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5897 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 -3.2336 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7794 -2.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 2 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2858) 2858 > (2858) 2-Bromo-2'-nitroacetophenone > (2858) 6851-99-6 > (2858) CHB85584 $$$$ -ISIS- 01071015332D 34 35 0 0 0 0 0 0 0 0999 V2000 -2.8021 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -0.9060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8485 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -1.8236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5354 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 -3.0164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1334 -3.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 -3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 -2.7411 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2723 -2.7411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2723 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -3.1999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6082 -3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 19 1 0 0 0 0 6 22 1 0 0 0 0 5 23 1 0 0 0 0 4 24 1 0 0 0 0 3 25 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 26 31 1 0 0 0 0 2 26 1 0 0 0 0 M END > (2859) 2859 > (2859) 2-Di-t-butylphosphino-3,4,5,6-tetramethyl-2',4',6'-tri-i-propylbiphenyl > (2859) 857356-94-6 > (2859) CHB85585 $$$$ -ISIS- 01071015332D 30 33 0 0 0 0 0 0 0 0999 V2000 0.7189 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -5.5629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0757 -6.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 -5.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -6.0217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -5.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 -5.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 -5.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 -6.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -5.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -4.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -5.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 -5.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -4.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -3.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 10 15 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 18 30 1 0 0 0 0 17 23 1 0 0 0 0 1 17 1 0 0 0 0 M END > (2860) 2860 > (2860) Carvedilol > (2860) 72956-09-3 > (2860) CHB85586 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9350 -3.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -5.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -5.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -5.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -4.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -4.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -5.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 M END > (2861) 2861 > (2861) 5-Ethyl Indole > (2861) 68742-28-9 > (2861) CHH14004 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.6683 -3.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -3.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -3.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -3.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4468 -2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -3.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2862) 2862 > (2862) 4-Methoxypiperidine > (2862) 4045-24-3 > (2862) CHH15503 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2863) 2863 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9864 -2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -2.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -3.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -4.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -2.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -1.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 6 10 1 0 0 0 0 12 13 1 0 0 0 0 5 12 1 0 0 0 0 3 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > (2864) 2864 > (2864) Methyl 2-amino-4,5-dimethoxybenzoate > (2864) 26759-46-6 > (2864) CHB83692 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4010 -0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -1.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.8469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2865) 2865 > (2865) 2-AMINO-4-CHLOROBENZOIC ACID > (2865) 5900-58-3 > (2865) CHB83693 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7945 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 1.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 8 1 0 0 0 0 M END > (2866) 2866 > (2866) 5-ACETYL-2-METHYLPYRIDINE > (2866) 36357-38-7 > (2866) CHH00110 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 5.0940 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -8.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 -8.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -8.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -8.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 -6.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -7.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -8.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -7.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 7 14 1 0 0 0 0 M END > (2867) 2867 > (2867) 5-Acetamidoanthranilic acid > (2867) 50670-83-2 > (2867) CHB83694 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5804 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -4.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -3.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -4.0292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3546 -3.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -4.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -4.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 5 10 1 0 0 0 0 M END > (2868) 2868 > (2868) 4-(CHLOROSULFONYL)BENZOIC ACID > (2868) 10130-89-9 > (2868) CHB66235 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2934 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -5.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -5.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -3.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -4.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -5.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -6.0120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (2869) 2869 > (2869) 5-CHLORO-O-ANISIC ACID > (2869) 3438-16-2 > (2869) CHB53915 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8492 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -4.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -3.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -4.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -4.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -4.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -4.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -5.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 8 14 1 0 0 0 0 M END > (2870) 2870 > (2870) 4-ACETAMIDO-PHENYLACETIC ACID > (2870) 18699-02-0 > (2870) CHB38206 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 1.7930 -5.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -6.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -6.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -5.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -4.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -5.5413 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (2871) 2871 > (2871) 3-BROMOPROPIONAMIDE > (2871) 6320-96-3 > (2871) CHO0183 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 8.0457 -9.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6788 -8.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -7.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -9.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 -7.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 -8.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6788 -9.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 -7.3047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -8.5756 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5782 -9.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 -7.9401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2872) 2872 > (2872) 2-Nitro-4-chlorotoluene > (2872) 89-59-8 > (2872) CHB53916 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.5368 -5.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -4.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -5.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -5.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -5.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -4.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -4.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -4.5421 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0043 -3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -5.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2873) 2873 > (2873) Dimethylaminoacetophenone > (2873) 2124-31-4 > (2873) CHB85510 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3159 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -3.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4166 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -4.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -4.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -4.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -3.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2874) 2874 > (2874) (S)-(+)-Nipecotic acid > (2874) 59045-82-8 > (2874) CHH15504 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.9127 -2.9795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 -2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -2.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -3.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -3.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 4 6 1 0 0 0 0 M END > (2875) 2875 > (2875) Thiazole-4-carboxaldehyde > (2875) 3364-80-5 > (2875) CHH17004 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.7863 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -6.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -6.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -7.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -6.2614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -4.6385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2876) 2876 > (2876) 4-Chloro-3-fluoropyridine > (2876) 2546-56-7 > (2876) CHH00112 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6412 -2.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 -2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -2.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -2.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -2.9901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2877) 2877 > (2877) 2-(4-Chlorophenyl)ethanol > (2877) 1875-88-3 > (2877) CHB53917 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2878) 2878 $$$$ -ISIS- 01071015332D 5 4 0 0 0 0 0 0 0 0999 V2000 2.5981 -9.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -9.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -9.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -9.0240 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2879) 2879 > (2879) BROMOACETIC ACID > (2879) 79-08-3 > (2879) CHO0184 $$$$ -ISIS- 01071015332D 13 14 0 0 0 0 0 0 0 0999 V2000 1.7347 -4.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -4.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -3.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -3.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -4.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -4.0437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -4.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -4.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > (2880) 2880 > (2880) 5-(BENZYLTHIO)-1H-TETRAZOLE > (2880) 21871-47-6 > (2880) CHB85536 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 2.7469 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -4.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -3.6600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6629 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -3.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 -4.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -4.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -3.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 M END > (2881) 2881 > (2881) L-TRYPTOPHAN > (2881) 73-22-3 > (2881) CHB85537 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 0.8976 -5.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -5.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -5.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -5.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -5.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -5.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -4.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -4.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -4.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 1 2 1 0 0 0 0 M END > (2882) 2882 > (2882) PIPERONYLAMINE > (2882) 2620-50-0 > (2882) CHB85538 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.3080 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -4.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -4.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -4.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -2.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2883) 2883 > (2883) Isonicotinamide > (2883) 1453-82-3 > (2883) CHH00113 $$$$ -ISIS- 01071015332D 21 21 0 0 0 0 0 0 0 0999 V2000 1.9548 -2.5083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5364 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -2.1459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5364 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -1.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -1.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -1.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -0.6963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 1 13 1 0 0 0 0 20 21 1 0 0 0 0 M END > (2884) 2884 > (2884) 1-Benzyl-3-carbethoxy-4-piperidone hydrochloride > (2884) 1454-53-1 > (2884) CHB85539 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 0.1116 -5.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -4.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -4.9522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -3.7426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2885) 2885 > (2885) thiazole-2-yl-methanol > (2885) 14542-12-2 > (2885) CHH17005 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2886) 2886 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4372 -2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -1.2696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2887) 2887 > (2887) Benzyl mercaptan > (2887) 100-53-8 > (2887) CHB85540 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.3672 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -3.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -4.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 M END > (2888) 2888 > (2888) 3-Pyridinemethanol > (2888) 100-55-0 > (2888) CHH00114 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 5.5383 -6.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -6.9873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1464 -7.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -6.9873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7546 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -7.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -6.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 -6.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -7.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2889) 2889 > (2889) 2,2-Dimethyl-1,3-dioxolane-4-methanol > (2889) 100-79-8 > (2889) CHO0185 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7918 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -1.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -1.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 -1.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 -2.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (2890) 2890 > (2890) 3-hydroxybenzaldehyde > (2890) 100-83-4 > (2890) CHB18501 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0145 -3.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -3.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -4.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -3.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -2.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -4.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -2.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2891) 2891 > (2891) 4-aminopicolinic acid > (2891) 100047-36-7 > (2891) CHH00115 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6231 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -3.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -3.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -3.2427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -3.2427 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5525 -3.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -2.5640 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 8 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2892) 2892 > (2892) 4-Chloronitrobenzene > (2892) 100-00-5 > (2892) CHB53918 > (2892) 6.1 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2893) 2893 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 -2.4709 -2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -3.2498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1914 -2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 -3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -2.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 -3.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 -3.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -3.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2894) 2894 > (2894) 2-Amino-5-Hydroxyvaleric Acid > (2894) 533-88-0 > (2894) CHO0186 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 1.1832 -3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -3.9871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5525 -2.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -3.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -3.7344 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4586 -4.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -3.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -3.5640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -4.3186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -4.6654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (2895) 2895 > (2895) 2-(FluoroSulphonyl)DiFluoroAcetic Acid > (2895) 1717-59-5 > (2895) CHO0187 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 1.6937 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -1.8279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -3.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -3.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -2.5873 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (2896) 2896 > (2896) 2-Bromopyrimidine > (2896) 4595-60-2 > (2896) CHH06004 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.6856 -2.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 -2.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.8530 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -1.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -1.1436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8119 -2.0013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6459 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2897) 2897 > (2897) 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole > (2897) 26910-08-4 > (2897) CHH11001 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1849 -3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -4.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -4.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -2.5963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -2.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -4.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (2898) 2898 > (2898) methyl nicotinate > (2898) 93-60-7 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 2.3210 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -3.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -3.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -1.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > (2899) 2899 > (2899) Picolinic acid > (2899) 98-98-6 > (2899) CHH00117 $$$$ -ISIS- 01071015332D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.0934 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -2.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -3.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -3.8491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1082 -3.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -4.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -3.5368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5482 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 -2.1592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5068 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -3.6545 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9925 -3.9141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9925 -4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -4.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -3.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -3.9141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3562 -3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -3.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 19 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 22 23 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 22 29 1 0 0 0 0 2 22 1 0 0 0 0 M END > (2900) 2900 > (2900) 2-(Dicyclohexylphosphino)-2',4',6'-triisopropylbiphenyl > (2900) 564483-18-7 > (2900) CHB85543 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 1.2713 -3.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -2.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -3.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -4.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -4.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -3.8821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 3 0 0 0 0 1 3 1 0 0 0 0 5 6 3 0 0 0 0 1 5 1 0 0 0 0 7 8 3 0 0 0 0 2 7 1 0 0 0 0 9 10 3 0 0 0 0 2 9 1 0 0 0 0 M END > (2901) 2901 > (2901) Tetracyanoethylene > (2901) 670-54-2 > (2901) CHO0188 $$$$ -ISIS- 01071015332D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4772 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5831 -3.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -4.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2902) 2902 > (2902) Indole-3-carboxylic acid > (2902) 771-50-6 > (2902) CHH14005 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6556 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -3.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -3.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -4.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 -4.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -2.3607 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 6 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2903) 2903 > (2903) 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole > (2903) 79047-41-9 > (2903) CHH18800 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 4.6964 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 -1.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -1.1358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0751 -0.7176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -0.4115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -1.8600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 0.1187 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -1.5539 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (2904) 2904 > (2904) 2-Bromo-1-iodo-4-(trifluoromethoxy)benzene > (2904) 168971-68-4 > (2904) CHB53919 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.6103 -1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -2.5673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8648 -1.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -3.2916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1922 -0.3945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 8 1 0 0 0 0 1 11 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > (2905) 2905 > (2905) 2-Nitrobenzyl chloride > (2905) 612-23-7 > (2905) CHB53920 $$$$ -ISIS- 01071015332D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.4616 -4.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -3.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -3.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -4.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -4.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -4.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 -4.1818 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4577 -4.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -4.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -3.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -4.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -5.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -4.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -4.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -5.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -5.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 M END > (2906) 2906 > (2906) N,N-Dimethyl-1,4-phenylenediamine oxalate > (2906) 62778-12-5 > (2906) CHB85544 $$$$ -ISIS- 01071015332D 26 30 0 0 0 0 0 0 0 0999 V2000 -1.0522 -4.1449 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1977 -3.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -4.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -4.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -3.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -5.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -5.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 -5.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -6.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -6.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -6.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -6.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -6.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -5.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -5.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -4.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -4.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -3.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -4.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -5.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -5.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -4.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -5.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 16 25 2 0 0 0 0 20 25 1 0 0 0 0 6 16 1 0 0 0 0 4 7 1 0 0 0 0 5 17 1 0 0 0 0 6 26 1 0 0 0 0 M END > (2907) 2907 > (2907) R-(-)-1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate > (2907) 39648-67-4 > (2907) CHB85545 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.9927 -6.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 -5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -6.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -7.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 -7.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -8.0723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -4.7346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -6.4034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2908) 2908 > (2908) 1,3,5-trifluorobenzene > (2908) 372-38-3 > (2908) CHB53922 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.4546 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -3.5190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -1.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -3.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -1.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -3.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2909) 2909 > (2909) 2,5-Pyridinedicarboxylic acid > (2909) 100-26-5 > (2909) CHH00118 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.0057 -4.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -4.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -4.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -3.5326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (2910) 2910 > (2910) benzyl chloride > (2910) 100-44-7 > (2910) CHB53923 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0888 -3.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -3.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -3.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -5.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -5.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 M END > (2911) 2911 > (2911) Benzylamine > (2911) 100-46-9 > (2911) CHB79008 > (2911) 2735 > (2911) 8 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2137 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -5.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 -6.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -3.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -3.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -3.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -5.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -5.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 -2.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 7 11 1 0 0 0 0 M END > (2912) 2912 > (2912) 3'-chloro propiophenone > (2912) 936-59-4 > (2912) CHB53924 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3581 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -5.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -5.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -5.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -5.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -3.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -4.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -5.6196 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3813 -6.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -5.0288 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0062 -6.8011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 5 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2913) 2913 > (2913) 4-Amino-2-nitrobenzoic Acid > (2913) 610-36-6 > (2913) CHB38207 $$$$ -ISIS- 01071015332D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0322 -4.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -4.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -4.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -4.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -4.8946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 4 14 1 0 0 0 0 M END > (2914) 2914 > (2914) 3-fluorodiphenylamine > (2914) 500-41-4 > (2914) CHB85546 $$$$ -ISIS- 01071015332D 4 3 0 0 0 0 0 0 0 0999 V2000 1.6295 -4.6902 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2008 -3.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -5.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -4.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2915) 2915 > (2915) DIMETHYL SULFOXIDE > (2915) 67-68-5 > (2915) CHO0189 $$$$ -ISIS- 01071015332D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.0850 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -5.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -5.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -4.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -3.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -5.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -5.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -4.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -4.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 6 2 0 0 0 0 1 10 1 0 0 0 0 M END > (2916) 2916 > (2916) 2-HYDROXYBENZIMIDAZOLE > (2916) 615-16-7 > (2916) CHH18501 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0734 -2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -2.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.6171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -2.9502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -2.9502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -1.1727 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2917) 2917 > (2917) 5-Bromo-2,4-dichloropyrimidine > (2917) 36082-50-5 > (2917) CHH06005 > (2917) 3265 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.5424 -6.3963 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 0.0289 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -4.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -7.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -7.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -7.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2918) 2918 > (2918) TRIETHYLSILANE > (2918) 617-86-7 > (2918) CHS030 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.2890 -6.2481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5687 -6.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -5.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -6.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -5.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -6.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2919) 2919 > (2919) Cyclopropanecarboxylic acid > (2919) 1759-53-1 > (2919) CHO0190 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 2.7113 -5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -5.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -5.1972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -4.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -3.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -4.3653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2920) 2920 > (2920) Thiomorpholine > (2920) 123-90-0 > (2920) CHH19006 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 3.4758 -5.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -5.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -4.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -3.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -3.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -4.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -3.1951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -4.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -5.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 3 8 1 0 0 0 0 M END > (2921) 2921 > (2921) 4-Ethyl-5-fluoropyrimidine > (2921) 127234-88-9 > (2921) CHH06006 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.9536 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -0.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -2.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -3.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -1.9356 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6329 -1.9356 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (2922) 2922 > (2922) N-Bromo succinimide > (2922) 128-08-5 > (2922) CHH19007 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 3.3604 -8.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -8.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -8.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -7.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -6.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -7.1725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -6.7565 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -8.4202 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -8.4202 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2923) 2923 > (2923) 2,4,5-Trichloropyrimidine > (2923) 5750-76-5 > (2923) CHH06007 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2924) 2924 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.5056 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -1.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -1.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -1.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 -2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -2.6900 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4105 -3.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -3.0587 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0492 -1.9525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > (2925) 2925 > (2925) 3-Chloro-2-nitrobenzoic acid > (2925) 4771-47-5 > (2925) CHB38208 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.4537 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -4.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -4.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -4.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -5.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -5.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -5.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2926) 2926 > (2926) 2-Amino-6-hydroxypyridine > (2926) 5154-00-7 > (2926) CHH01022 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1100 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 -2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 -3.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -2.0990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -3.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -2.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -3.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2927) 2927 > (2927) N-Acetylamino-5-bromo pyridine > (2927) 7169-97-3 > (2927) CHH01023 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 1.7566 -3.0625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3878 -3.7012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7566 -4.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -2.4238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6503 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -1.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 1 5 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2928) 2928 > (2928) N,N-Diisopropylethyl amine > (2928) 7087-68-5 > (2928) CHO0191 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7858 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -3.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -3.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -3.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -3.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -1.1903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 4 11 1 0 0 0 0 M END > (2929) 2929 > (2929) 3-Chloroperoxybenzoic acid > (2929) 937-14-4 > (2929) CHB53925 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 1.7687 -3.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 3 6 1 0 0 0 0 M END > (2930) 2930 > (2930) 3-ETHYNYL-FURAN > (2930) 51061-85-9 > (2930) CHH19008 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8706 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -3.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -3.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -4.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -4.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -4.3887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2931) 2931 > (2931) 4-Pyrimidinecarbonyl chloride > (2931) 184951-32-4 > (2931) CHH06008 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.6338 -5.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -4.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -4.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -4.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -5.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -6.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -6.0076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2932) 2932 > (2932) 2-Chloro-6-Methyl Pyridine > (2932) 18368-63-3 > (2932) CHH00932 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1491 -5.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -6.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -5.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -5.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -4.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (2933) 2933 > (2933) paracetamol > (2933) 103-90-2 > (2933) CHB83103 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.9437 -5.4063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3772 -4.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -5.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2934) 2934 > (2934) 2-Cyclopenten-1-ol > (2934) 3212-60-0 > (2934) CHH19009 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.9869 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -5.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -5.2188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2855 -4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -5.2188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (2935) 2935 > (2935) 3-Chlorocyclopentene > (2935) 96-40-2 > (2935) CHH19010 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.9558 -3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -3.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -3.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2544 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -3.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (2936) 2936 > (2936) Cyclopentene, 3-bromo- (7CI,9CI) > (2936) 36291-48-2 > (2936) CHH19011 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5449 -4.4365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9136 -5.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -3.7978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -4.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -4.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -5.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -5.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 4 1 0 0 0 0 M END > (2937) 2937 > (2937) 1-PYRIDIN-2-YLETHANAMINE > (2937) 40154-81-2 > (2937) CHH00933 $$$$ -ISIS- 01071015332D 13 14 0 0 0 0 0 0 0 0999 V2000 1.1808 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.8679 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8822 -1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -1.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 1 7 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 10 1 0 0 0 0 5 13 1 0 0 0 0 M END > (2938) 2938 > (2938) 5-METHYL-IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID > (2938) 88751-06-8 > (2938) CHH00934 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2761 -4.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -4.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -5.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -4.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -4.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -5.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -3.6972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -4.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -5.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2939) 2939 > (2939) 2-AMINOMETHYL-3-CHLOROPYRAZINE > (2939) 771581-15-8 > (2939) CHH10201 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.4077 -5.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -4.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -3.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -3.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -4.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -5.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -4.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 6 11 2 0 0 0 0 M END > (2940) 2940 > (2940) Isatin > (2940) 91-56-5 > (2940) CHH14006 $$$$ -ISIS- 01071015332D 31 33 0 0 0 0 0 0 0 0999 V2000 1.2608 -1.2992 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -3.8466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6269 -4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -3.8466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6037 -4.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -3.8466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5805 -4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -3.4527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5805 -3.2558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2060 -3.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -3.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -2.7403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0843 -2.3658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2961 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -2.8620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 -2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -2.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9216 -2.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -2.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -3.2558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6037 -3.4527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6037 -3.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -1.4011 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 6 0 0 0 16 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 1 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 1 1 31 -1 M END > (2941) 2941 > (2941) Cholic Acid Sodium Salt > (2941) 361-09-1 > (2941) CHO0193 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1815 -4.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -4.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -4.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -4.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -4.6058 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -3.0305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -4.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (2942) 2942 > (2942) 2,5-Dichlorobenzyl alcohol > (2942) 34145-05-6 > (2942) CHB53926 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5602 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -4.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -4.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -4.3168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -2.7415 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -4.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (2943) 2943 > (2943) 2,5-Dichlorophenethyl alcohol > (2943) CHB53927 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9831 -3.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -3.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -3.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -1.0399 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -3.7684 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 4 1 0 0 0 0 M END > (2944) 2944 > (2944) 2-(2-Chloro-6-fluorophenyl)ethan-1-ol > (2944) 214262-86-9 > (2944) CHB53928 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4524 -4.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -4.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -4.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -4.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -5.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -4.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -4.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.8098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -3.4456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 3 0 0 0 0 4 7 1 0 0 0 0 9 10 1 0 0 0 0 1 9 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2945) 2945 > (2945) 4-Chloro-2-(methylthio)pyrimidine-5-carbonitrile > (2945) 33089-15-5 > (2945) CHH06009 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6423 -5.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -4.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -4.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -3.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -3.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -3.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -5.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -5.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -2.3645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3244 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -3.7287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2793 -4.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -3.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 14 1 0 0 0 0 M END > (2946) 2946 > (2946) 3,5-Bis(1,1-dimethylethyl)-2-hydroxy-benzaldehyde > (2946) 37942-07-7 > (2946) CHB83104 $$$$ -ISIS- 01071015332D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1476 -5.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -3.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -4.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -5.7013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0030 -6.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -5.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -5.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -5.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -5.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -5.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -6.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -6.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > (2947) 2947 > (2947) Bisphenol A > (2947) 80-05-7 > (2947) CHB83105 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 2.2390 -4.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -3.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -4.2314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9884 -4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -4.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -3.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -4.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 M END > (2948) 2948 > (2948) 1-CYCLOPENTYL-ETHANONE > (2948) 6004-60-0 > (2948) CHH19012 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0042 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -2.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -1.7792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1857 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.7792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9733 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 1 4 1 0 0 0 0 M END > (2949) 2949 > (2949) 1-(4-ACETYLPIPERIDINO)ETHAN-1-ONE > (2949) 162368-01-6 > (2949) CHH15505 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 2.9560 -5.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -5.0841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5918 -5.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -5.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -5.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -5.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -4.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -4.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 M END > (2950) 2950 > (2950) 2-Amino-1,3-dimethoxypropane > (2950) 78531-29-0 > (2950) CHO0194 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9391 -2.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -2.3597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2424 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -2.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 5 1 0 0 0 0 1 9 2 0 0 0 0 M END > (2951) 2951 > (2951) 1-(Tetrahydro-2H-pyran-4-yl)ethanone > (2951) 137052-08-5 > (2951) CHH19013 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 5.1487 -8.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -9.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -9.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -8.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -7.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -7.8232 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9364 -8.5053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -7.1411 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > (2952) 2952 > (2952) 2-Chloropyridine N-oxide > (2952) 2402-95-1 > (2952) CHHZ02701 $$$$ -ISIS- 01071015332D 7 5 0 0 0 0 0 0 0 0999 V2000 7.2446 0.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9267 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 1.1676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -0.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 0.3800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 M END > (2953) 2953 > (2953) Thiosemicarbazide hydrochloride > (2953) 4346-94-5 > (2953) CHO0195 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 0.1379 -3.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -3.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -3.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -2.4334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (2954) 2954 > (2954) METHYL ALPHA-CHLOROACRYLATE > (2954) 80-63-7 > (2954) CHO0196 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9159 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -3.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -2.5725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -1.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (2955) 2955 > (2955) 2-Ethoxybenzoyl Chloride > (2955) 42926-52-3 > (2955) CHB85547 $$$$ -ISIS- 01071015332D 5 5 0 0 0 0 0 0 0 0999 V2000 2.4231 -3.2187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9801 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -3.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -3.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -3.2187 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (2956) 2956 > (2956) Cyclobutyl bromide > (2956) 4399-47-7 > (2956) CHH19014 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0980 -3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -4.2157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -3.8219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4159 -4.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -4.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -2.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -2.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -4.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -4.6096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 13 14 3 0 0 0 0 7 13 1 0 0 0 0 M END > (2957) 2957 > (2957) 3-Cyano-L-phenylalanine > (2957) 57213-48-6 > (2957) CHB85548 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3003 -4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -3.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -4.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -4.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -3.5938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6689 -2.8061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -3.5938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -4.3814 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 2 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 5 9 1 0 0 0 0 M END > (2958) 2958 > (2958) 6-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXALDEHYDE > (2958) 386704-12-7 > (2958) CHB53929 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.9579 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -6.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 -6.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 -5.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -6.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -4.3810 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 1 9 1 0 0 0 0 M END > (2959) 2959 > (2959) 2-Bromo-3-pyridinemethanol > (2959) 131747-54-1 > (2959) CHHZ02702 $$$$ -ISIS- 01071015332D 10 11 0 0 0 0 0 0 0 0999 V2000 2.2902 -2.6303 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2079 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -3.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 1 0 0 0 0 M END > (2960) 2960 > (2960) 1-Aminoindane > (2960) 34698-41-4 > (2960) CHB85549 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 0.6956 -2.8942 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3018 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -2.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -2.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -4.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 2 5 1 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2961) 2961 > (2961) Triethyl orthoformate > (2961) 122-51-0 > (2961) CHO0197 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.5811 -5.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -5.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -6.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -6.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 -6.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -5.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -5.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -4.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -3.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -3.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -3.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 M END > (2962) 2962 > (2962) 1,4,8,11-Tetraazacyclotetradecane > (2962) 295-37-4 > (2962) CHO0198 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 5.6222 -4.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 -5.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 -5.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 -6.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -6.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -5.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 -4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -5.3990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6840 -6.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -4.7168 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > (2963) 2963 > (2963) 4-nitrobenzylamine > (2963) 7409-30-5 > (2963) CHB85550 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9430 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -5.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -5.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -4.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -4.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -5.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -6.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (2964) 2964 > (2964) 2,4,6-trihydroxybenzaldehyde > (2964) 487-70-7 > (2964) CHB83106 $$$$ -ISIS- 01071015332D 8 6 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.3664 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.1821 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -2.3355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8642 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.1541 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9698 -2.3355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -3.1232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -2.3355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 1 1 5 -1 M END > (2965) 2965 > (2965) Sodium chlorodifluoroacetate > (2965) 1895-39-2 > (2965) CHO0199 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 2.2248 -7.2909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -6.6537 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2248 -6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -6.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -7.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -5.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -6.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (2966) 2966 > (2966) 2-Methyl-4-Isothiazolin-3-one > (2966) 2682-20-4 > (2966) CHH17006 $$$$ -ISIS- 01071015332D 22 19 0 0 0 0 0 0 0 0999 V2000 -3.5408 -3.5006 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0037 -5.5470 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.7531 -3.5006 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3593 -2.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -2.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -3.5006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.5716 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -4.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -4.8649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5716 -5.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -4.1827 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1851 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -2.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -2.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -2.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -4.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -4.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -4.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -5.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -2.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 4 22 2 0 0 0 0 M CHG 4 1 1 2 1 3 -1 9 -1 M END > (2967) 2967 > (2967) DISODIUM EDTA > (2967) 139-33-3 > (2967) CHO0200 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 0.5801 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -5.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -5.1695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5801 -5.8516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9739 -6.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -6.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -5.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -4.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -3.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (2968) 2968 > (2968) L-Isoleucine > (2968) 73-32-5 > (2968) CHO0201 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2683 -6.0983 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9879 -5.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -6.3633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1211 -7.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -6.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -6.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -6.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -5.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -4.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -6.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -5.7045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1719 -6.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -5.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -5.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 3 6 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2969) 2969 > (2969) 1-Boc-3-hydroxymethylpyrrolidine > (2969) 114214-69-6 > (2969) CHH16001 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 2.2115 -4.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -4.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -4.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -4.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -4.0757 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9232 -3.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -4.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -3.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -3.3936 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 1 5 1 0 0 0 0 4 9 1 0 0 0 0 M END > (2970) 2970 > (2970) 4-mercaptobutane-1-sulphonic acid > (2970) 24687-42-1 > (2970) CHO0202 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9124 -3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -2.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2690 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -3.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 1 0 0 0 5 6 1 0 0 0 0 1 5 1 0 0 0 0 M END > (2971) 2971 > (2971) (R)-(-)-1-Methoxy-2-propanol > (2971) 4984-22-9 > (2971) CHO0203 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.9705 -4.9063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4335 -4.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -5.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -5.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -4.9063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2972) 2972 > (2972) Bromocyclopentane > (2972) 137-43-9 > (2972) CHH19602 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 2.2817 -3.5319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8878 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -4.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -2.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -3.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2973) 2973 > (2973) DIHYDROXYACETONE > (2973) 96-26-4 > (2973) CHO0204 $$$$ -ISIS- 01071015332D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0719 -4.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -3.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -4.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -4.1323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (2974) 2974 > (2974) Chloroacetic acid > (2974) 79-11-8 > (2974) CHO0205 $$$$ -ISIS- 01071015332D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1029 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4208 -4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -6.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 M END > (2975) 2975 > (2975) (S)-(+)-1,2-Propanediol > (2975) 4254-15-3 > (2975) CHO0206 $$$$ -ISIS- 01071015332D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.0173 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -2.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -3.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -4.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -3.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 M END > (2976) 2976 > (2976) Diethyl Fumarate > (2976) 623-91-6 > (2976) CHO0207 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 2.0247 -6.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -6.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -7.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -7.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -6.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -6.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -6.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -6.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -6.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -7.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -7.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -6.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -5.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -8.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 M END > (2977) 2977 > (2977) 2,5-Dimethylterephthalic acid > (2977) 6051-66-7 > (2977) CHB45601 $$$$ -ISIS- 01071015332D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2381 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2381 1.3879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2063 2.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 0.6182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 2 8 1 1 0 0 0 M END > (2978) 2978 > (2978) D-Theronine > (2978) 632-20-2 > (2978) CHO0231 $$$$ -ISIS- 01071015332D 28 28 0 0 0 0 0 0 0 0999 V2000 -1.0359 -3.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8320 -3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -2.4450 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2466 -2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -3.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8035 -4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -5.4883 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2751 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -3.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -3.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -2.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -4.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -4.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -5.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -6.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -6.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -7.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -6.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 1 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 4 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 7 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 10 26 1 0 0 0 0 M END > (2979) 2979 > (2979) DOTA > (2979) 60239-18-1 > (2979) CHO0208 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 3.1223 -5.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -6.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -5.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -4.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -5.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -5.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -5.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 3 6 1 0 0 0 0 M END > (2980) 2980 > (2980) 4-cyanoimidazole > (2980) 108257-41-6 > (2980) CHH18801 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 1.6688 -5.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -5.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -5.1397 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3003 -5.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -4.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -5.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 M END > (2981) 2981 > (2981) N-Methyl isobutylamine > (2981) 625-43-4 > (2981) CHO0209 $$$$ -ISIS- 01071015332D 4 3 0 0 0 0 0 0 0 0999 V2000 1.3898 -4.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -4.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -3.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -3.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 3 1 0 0 0 0 M END > (2982) 2982 > (2982) Ethanolamine > (2982) 141-43-5 > (2982) CHO0210 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 2.4945 -4.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -5.0944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7068 -5.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -5.0944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1315 -4.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -5.7765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6561 -5.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -6.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -6.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (2983) 2983 > (2983) D-Ribose > (2983) 50-69-1 > (2983) CHO0211 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2129 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -8.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -7.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -8.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -8.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -9.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -8.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -8.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -8.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -9.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -9.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 2 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 4 7 1 0 0 0 0 M END > (2984) 2984 > (2984) Benzyl N-vinylcarbamate > (2984) 84713-20-2 > (2984) CHB85554 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6462 -3.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -3.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 -3.3077 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -3.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -2.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -3.3077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -1.9435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (2985) 2985 > (2985) 2,4-dichlorophenylboronic acid > (2985) 68716-47-2 > (2985) CHB53930 $$$$ -ISIS- 01071015332D 10 11 0 0 0 0 0 0 0 0999 V2000 3.3702 -4.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -5.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -6.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -5.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -6.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -4.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 -6.3518 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 M END > (2986) 2986 > (2986) 5-bromo-1H-indazole > (2986) 53857-57-1 > (2986) CHH18502 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 1.6792 -4.9363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -5.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -5.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -5.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -4.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -6.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -5.3301 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (2987) 2987 > (2987) 4-Bromo-2-methylthiazole > (2987) 298694-30-1 > (2987) CHH17007 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2988) 2988 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.2757 -1.8731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -3.4831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -3.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -2.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -1.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -3.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 M END > (2989) 2989 > (2989) THIAZOLE-2-CARBOXYLIC ACID > (2989) 14190-59-1 > (2989) CHH17008 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7646 -6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -5.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -4.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 -5.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 -6.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -4.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -3.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -5.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -4.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -5.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > (2990) 2990 > (2990) Ethyl Pyrrole-2-carboxylate > (2990) 2199-43-1 > (2990) CHH19101 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.3560 -1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.7583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (2991) 2991 > (2991) 2-Fluoro-4-picoline > (2991) 461-87-0 > (2991) CHHZ02703 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 2.9971 -2.7480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -2.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 M END > (2992) 2992 > (2992) 2-piperidone > (2992) 675-20-7 > (2992) CHH15506 $$$$ -ISIS- 01071015332D 5 3 0 0 0 0 0 0 0 0999 V2000 0.4573 -3.1089 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0667 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -4.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -4.0381 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 M CHG 2 1 1 5 -1 M END > (2993) 2993 > (2993) Sodium acetate > (2993) 127-09-3 > (2993) CHO0212 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (2994) 2994 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2313 -5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 -5.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -5.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -4.7146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -6.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -4.0889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (2996) 2996 > (2996) 3,5-Dichloro benzyl chloride > (2996) 2745-49-5 > (2996) CHB53932 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 0.2121 -3.3930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5104 -3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -4.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -4.0187 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 3 4 1 0 0 0 0 1 3 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 M END > (2997) 2997 > (2997) 2-Bromo-1,1-diethoxyethane > (2997) 2032-35-1 > (2997) CHO0213 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9209 -4.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -5.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -5.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -4.3367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -4.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -5.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -4.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 -4.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (2998) 2998 > (2998) 5-Amino-thiophene-2-carboxylic acid methyl ester > (2998) 14597-58-1 > (2998) CHH17501 $$$$ -ISIS- 01071015332D 6 0 0 0 0 0 0 0 0 0999 V2000 -0.4321 -4.3323 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 0.6517 -3.7066 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 -0.7933 -4.9580 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 0.2904 -4.3323 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 0.2904 -3.0809 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 1.3742 -3.7066 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 6 1 1 2 3 3 -1 4 -1 5 -1 6 -1 M END > (2999) 2999 > (2999) Lithium Aluminium Hydride > (2999) 16853-85-3 > (2999) CHO0214 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (3000) 3000 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 0.4650 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -2.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 M END > (3001) 3001 > (3001) 1,2-Cyclohexanedione > (3001) 765-87-7 > (3001) CHH19102 $$$$ -ISIS- 01071015332D 7 6 0 0 0 0 0 0 0 0999 V2000 3.2791 -3.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -4.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -4.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -3.5650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9831 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 5 1 0 0 0 0 M END > (3002) 3002 > (3002) Carbamic acid isopropyl ester > (3002) 1746-77-6 > (3002) CHO0215 $$$$ -ISIS- 01071015332D 3 2 0 0 0 0 0 0 0 0999 V2000 0.3862 -3.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -3.7716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -3.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (3003) 3003 > (3003) Methylhydrazine > (3003) 60-34-4 > (3003) CHO0216 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8067 -5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -5.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -5.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -6.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -6.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 -5.8661 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -5.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -6.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -5.8661 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -5.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -6.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 M END > (3004) 3004 > (3004) 1,4-Benzenediboronic Acid > (3004) 4612-26-4 > (3004) CBC00101 $$$$ -ISIS- 01071015332D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8004 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.8721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3129 -2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 0.2237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4865 0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -0.8242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1954 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 3 11 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 1 15 1 0 0 0 0 M END > (3005) 3005 > (3005) 1,3,5-Tri-tert-butylbenzene > (3005) 1460-02-2 > (3005) CHB85555 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (3006) 3006 $$$$ -ISIS- 01071015332D 20 22 0 0 0 0 0 0 0 0999 V2000 4.1381 -5.1727 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5086 -4.9786 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9643 -5.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -6.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 -5.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -6.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -5.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -5.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 -4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -6.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 -6.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -7.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 -6.3564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 -4.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -5.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 5 16 2 0 0 0 0 2 17 1 0 0 0 0 13 18 1 0 0 0 0 1 19 2 0 0 0 0 1 20 2 0 0 0 0 M END > (3007) 3007 > (3007) 3-Chloro-6-methyl-dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide > (3007) 26638-53-9 > (3007) CHB85563 $$$$ -ISIS- 01071015332D 20 22 0 0 0 0 0 0 0 0999 V2000 0.9093 -3.3310 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2798 -3.1369 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2645 -3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -4.6218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8206 -4.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -3.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -4.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -3.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -3.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -4.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -5.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -4.5147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -2.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -3.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 5 16 1 0 0 0 0 2 17 1 0 0 0 0 13 18 1 0 0 0 0 1 19 2 0 0 0 0 1 20 2 0 0 0 0 M END > (3008) 3008 > (3008) 3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide > (3008) 26723-60-4 > (3008) CHB85564 $$$$ -ISIS- 01071015332D 20 22 0 0 0 0 0 0 0 0999 V2000 1.0655 -3.2060 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.4360 -3.0119 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1083 -3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -4.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -4.4968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9768 -4.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -3.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -3.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -3.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -3.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -4.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -4.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -4.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -2.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -5.1174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 -4.3897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -2.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -3.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 13 18 1 0 0 0 0 1 19 2 0 0 0 0 1 20 2 0 0 0 0 M END > (3009) 3009 > (3009) 3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide > (3009) 26638-66-4 > (3009) CHB85565 $$$$ -ISIS- 01071015332D 29 31 0 0 0 0 0 0 0 0999 V2000 2.7684 -1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -1.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -4.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -4.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -2.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -2.6878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6044 -2.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -2.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -3.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -3.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -5.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -5.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -4.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -1.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -3.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -5.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -5.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -5.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -4.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -5.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 2 0 0 0 0 6 17 2 0 0 0 0 12 21 2 0 0 0 0 22 23 1 0 0 0 0 13 22 1 0 0 0 0 24 25 1 0 0 0 0 18 24 1 0 0 0 0 26 27 1 0 0 0 0 19 26 1 0 0 0 0 28 29 1 0 0 0 0 20 28 1 0 0 0 0 9 4 1 1 0 0 0 M END > (3010) 3010 > (3010) Colchicine > (3010) 64-86-8 > (3010) CHB85566 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0768 -4.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -3.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -3.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -4.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -5.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -5.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -4.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -3.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -4.4633 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 4 9 1 0 0 0 0 M END > (3011) 3011 > (3011) 5-Bromo-2-methoxypyridine > (3011) 13472-85-0 > (3011) CHHZ02705 $$$$ -ISIS- 01071015332D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.8601 -6.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -5.9314 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2897 -5.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -5.9314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2808 -6.5902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2897 -6.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -6.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -5.7278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2946 -6.2608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5089 -6.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -5.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -6.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 -6.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -6.2608 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3405 -5.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -5.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -4.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -4.8463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -5.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -5.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -5.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -5.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 2 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 9 14 1 0 0 0 0 2 22 2 0 0 0 0 M END > (3012) 3012 > (3012) Cyclic AMP > (3012) 60-92-4 > (3012) CHH19103 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 2.9342 -3.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -4.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -4.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -4.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -4.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -3.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -5.2922 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2754 -5.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -5.2922 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9223 -4.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -4.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -3.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 1 0 0 0 0 2 10 1 0 0 0 0 1 12 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > (3013) 3013 > (3013) 2-Methoxy-4-nitrophenol > (3013) 3251-56-7 > (3013) CHB83192 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1225 -4.8735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4637 -4.8735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1344 -4.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 -3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -4.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -5.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -5.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (3014) 3014 > (3014) N,N'-Dimethyl-1,2-cyclohexanediamine > (3014) 61798-24-1 > (3014) CHH19104 $$$$ -ISIS- 01071015332D 22 22 0 0 0 0 0 0 0 0999 V2000 1.8261 -7.2704 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2919 -6.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -7.2704 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8261 -6.3388 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.5872 -7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -7.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 -7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -7.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -6.3150 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3878 -6.3839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 -5.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -5.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -5.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -4.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -5.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -6.5093 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.5191 -5.9388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -6.8386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -7.0797 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -6.1799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 12 14 2 0 0 0 0 2 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M CHG 2 4 1 18 -1 M END > (3015) 3015 > (3015) 2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate > (3015) 125700-67-6 > (3015) CHB85556 $$$$ -ISIS- 01071015332D 18 18 0 0 0 0 0 0 0 0999 V2000 2.8273 -4.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -3.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -4.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -4.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -4.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -3.9565 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -4.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -3.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -4.9446 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -3.9565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4451 -3.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -3.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -4.5270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3569 -4.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -5.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -4.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 4 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 8 12 1 0 0 0 0 M END > (3016) 3016 > (3016) 4-(Bromomethyl)benzeneboronic acid pinacol ester > (3016) 138500-85-3 > (3016) CHB85557 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 3.2390 -4.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -4.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -4.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 -3.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -3.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -5.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -4.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -4.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1840 -5.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -4.0615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1840 -3.0733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (3017) 3017 > (3017) 4-Chloro-3-nitrocinnamic acid > (3017) 20797-48-2 > (3017) CHB46002 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 1.5235 -3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -4.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -3.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -4.3775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -3.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 3 11 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 M END > (3018) 3018 > (3018) 2-Chloro-6,7-difluoro-3-quinolinecarboxaldehyde > (3018) 209909-13-7 > (3018) CHH16504 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0715 -4.6511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1404 -3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -4.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -4.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -4.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -4.9805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 6 1 0 0 0 0 M END > (3019) 3019 > (3019) 1-(2-Aminoethyl)pyrrolidine > (3019) 7154-73-6 > (3019) CHH16002 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (3020) 3020 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.7684 -3.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -2.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -3.8052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5796 -4.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 -4.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -3.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -2.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -4.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 6 1 0 0 0 0 M END > (3021) 3021 > (3021) 3-Pyrrolidine carboxylic acid > (3021) 59378-87-9 > (3021) CHH16003 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.4379 -3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -2.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -3.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 M END > (3022) 3022 > (3022) Pyrazine > (3022) 290-37-9 > (3022) CHH08902 $$$$ -ISIS- 01071015332D 13 14 0 0 0 0 0 0 0 0999 V2000 0.1456 -2.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -2.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 -2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -2.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -3.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -2.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 10 1 0 0 0 0 12 13 1 0 0 0 0 M END > (3023) 3023 > (3023) Methyl 1H-indole-2-carboxylate > (3023) 1202-04-6 > (3023) CHH14001 $$$$ -ISIS- 01071015332D 15 16 0 0 0 0 0 0 0 0999 V2000 1.2970 -2.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -3.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -3.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -3.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -3.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -3.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -2.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -3.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 3 13 1 0 0 0 0 M END > (3024) 3024 > (3024) Indole-3-butyric acid > (3024) 133-32-4 > (3024) CHH14007 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 3.0433 -3.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -4.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -5.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -5.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -4.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -4.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 3 10 1 0 0 0 0 M END > (3025) 3025 > (3025) Indole-3-carbinol > (3025) 700-06-1 > (3025) CHH14008 $$$$ -ISIS- 01071015332D 13 14 0 0 0 0 0 0 0 0999 V2000 1.0589 -4.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 -3.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -2.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -2.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 M END > (3026) 3026 > (3026) Methyl indole-4-carboxylate > (3026) 39830-66-5 > (3026) CHH14009 $$$$ -ISIS- 01071015332D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.0466 -5.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -5.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -5.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -5.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -5.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -5.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -5.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -5.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -5.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 7 10 1 0 0 0 0 M END > (3027) 3027 > (3027) indole-6-carboxaldehyde > (3027) 1196-70-9 > (3027) CHH14010 $$$$ -ISIS- 01071015332D 13 11 0 0 0 0 0 0 0 0999 V2000 3.8010 -3.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -3.3740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8010 -2.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -2.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -2.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -3.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -4.4791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -2.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -2.2688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 7 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (3028) 3028 > (3028) Piperazine-2-carboxylic acid dihydrochloride > (3028) 3022-15-9 $$$$ -ISIS- 01071015332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.7795 -6.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -7.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -6.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -6.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -6.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 M END > (3029) 3029 > (3029) Pyrimidine > (3029) 289-95-2 > (3029) CHH06010 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0768 -2.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -2.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -3.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -3.0710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6713 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 M END > (3030) 3030 > (3030) ethyl 3-cyclopropyl-3-oxopropanoate > (3030) 24922-02-9 > (3030) CHO0217 $$$$ -ISIS- 01071015332D 14 14 0 0 0 0 0 0 0 0999 V2000 3.2702 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -3.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -2.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -3.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -2.3948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6245 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 7 1 0 0 0 0 13 14 1 0 0 0 0 5 13 1 0 0 0 0 M END > (3031) 3031 > (3031) ethyl 3-cyclohexyl-3-oxopropanoate > (3031) 15971-92-3 > (3031) CHH19105 $$$$ -ISIS- 01071015332D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7951 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -1.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -2.4170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1958 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 10 13 1 0 0 0 0 3 7 1 0 0 0 0 17 18 1 0 0 0 0 5 17 1 0 0 0 0 M END > (3032) 3032 > (3032) ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate > (3032) 101498-88-8 > (3032) CHB85558 $$$$ -ISIS- 01071015332D 17 17 0 0 0 0 0 0 0 0999 V2000 3.2339 -5.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -5.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -5.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -6.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -5.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -6.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -5.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -5.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -5.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -4.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -4.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -4.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -5.7412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4083 -6.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -5.4693 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1758 -5.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -5.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 9 13 1 0 0 0 0 3 7 1 0 0 0 0 16 17 1 0 0 0 0 5 16 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > (3033) 3033 > (3033) ethyl 3-(3-nitrophenyl)-3-oxopropanoate > (3033) 52119-38-7 > (3033) CHB85559 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 1.7079 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -5.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -4.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -5.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -3.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -3.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -3.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -4.9506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 13 14 3 0 0 0 0 9 13 1 0 0 0 0 3 7 1 0 0 0 0 15 16 1 0 0 0 0 5 15 1 0 0 0 0 M END > (3034) 3034 > (3034) ethyl 3-(3-cyanophenyl)-3-oxopropanoate > (3034) 62088-13-5 > (3034) CHB85560 $$$$ -ISIS- 01071015332D 15 15 0 0 0 0 0 0 0 0999 V2000 2.2501 -4.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -4.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -4.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -4.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -4.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -4.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -4.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -4.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -4.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -3.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -3.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -3.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -4.3349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -4.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -4.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 5 14 1 0 0 0 0 M END > (3035) 3035 > (3035) ethyl 3-(3-Fluoro-phenyl)-3-oxopropanoate > (3035) 33166-77-7 > (3035) CHB85567 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 1.9218 -5.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -5.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -5.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -5.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -5.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -4.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -4.0593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -5.1469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -5.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 3 7 1 0 0 0 0 15 16 1 0 0 0 0 5 15 1 0 0 0 0 M END > (3036) 3036 > (3036) ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate > (3036) 53090-43-0 > (3036) CHB85568 $$$$ -ISIS- 01071015332D 16 16 0 0 0 0 0 0 0 0999 V2000 2.1726 -3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -3.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -3.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.1218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -3.7532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 3 7 1 0 0 0 0 15 16 1 0 0 0 0 5 15 1 0 0 0 0 M END > (3037) 3037 > (3037) ethyl 3-(2,6-dichlorophenyl)-3-oxopropanoate > (3037) 72835-87-1 > (3037) CHB85569 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (3038) 3038 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 3.3267 -2.6629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -3.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -3.6395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -3.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -3.8475 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -3.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 4 6 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 8 10 1 0 0 0 0 M END > (3039) 3039 > (3039) ethyl 2-bromothiazole-4-carboxylate > (3039) 100367-77-9 > (3039) CHH17009 $$$$ -ISIS- 01071015332D 6 4 0 0 0 0 0 0 0 0999 V2000 0.6043 -2.9657 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 1.9371 -3.7352 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9371 -4.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -2.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -3.7352 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8257 -3.7352 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M CHG 3 1 2 5 -1 6 -1 M END > (3040) 3040 > (3040) cobalt sulfate > (3040) 60459£­08£­7 > (3040) CHO0218 $$$$ -ISIS- 01071015332D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.3768 -3.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -4.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -3.6946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0341 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.2504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8792 -4.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -2.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -4.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -2.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -2.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -2.1556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 5 9 1 1 0 0 0 10 11 1 0 0 0 0 M END > (3041) 3041 > (3041) cis-4-Hydroxy-D-proline hydrochloride > (3041) 2584-71-6 > (3041) CHH21901 $$$$ -ISIS- 01071015332D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (3042) 3042 $$$$ -ISIS- 01071015332D 8 8 0 0 0 0 0 0 0 0999 V2000 1.2055 -2.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -3.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -3.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -3.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -3.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 -3.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -2.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 M END > (3043) 3043 > (3043) Uracil > (3043) 66-22-8 > (3043) CHH06012 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3725 -2.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -2.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -3.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -3.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -2.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 M END > (3044) 3044 > (3044) Urocanic Acid > (3044) 104-98-3 > (3044) CHH18802 $$$$ -ISIS- 01071015332D 6 5 0 0 0 0 0 0 0 0999 V2000 2.9651 -2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -1.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 3 0 0 0 0 M END > (3045) 3045 > (3045) VALERONITRILE > (3045) 110-59-8 > (3045) CHO0219 $$$$ -ISIS- 01071015332D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4586 -3.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -3.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -3.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -4.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -3.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -3.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -4.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -4.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -4.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 3 6 1 0 0 0 0 12 13 2 0 0 0 0 5 12 1 0 0 0 0 M END > (3046) 3046 > (3046) Vinyl 3-Phenylpropanoate > (3046) 54519-07-2 > (3046) CHB85570 $$$$ -ISIS- 01071015332D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.4851 -0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -1.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 1 11 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 21 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 12 24 1 0 0 0 0 M END > (3047) 3047 > (3047) [1,1']Binaphthalenyl-2,2'-dicarboxylic acid > (3047) 18531-96-9 > (3047) CHB85573 $$$$ -ISIS- 01071015332D 19 19 0 0 0 0 0 0 0 0999 V2000 0.6527 -2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.8616 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -2.1094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5795 -1.8922 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.7333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -2.3265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -3.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -3.6139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3318 -3.3967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -3.9900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -3.8310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 7 14 1 0 0 0 0 1 7 1 0 0 0 0 M END > (3048) 3048 > (3048) [Bis(trifluoroethoxy)iodo]benzene > (3048) 2712-78-9 > (3048) CHB85574 $$$$ -ISIS- 01071015332D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5601 -4.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -4.5441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9717 -5.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -6.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -4.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -3.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -2.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -5.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 4 10 1 0 0 0 0 M END > (3049) 3049 > (3049) alpha-Acetyl-alpha-methyl-gamma-butyrolactone > (3049) 1123-19-9 > (3049) CHH21902 $$$$ -ISIS- 01071015332D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2669 -4.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -4.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -4.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -5.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -5.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -4.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -3.4642 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (3050) 3050 > (3050) alpha-Bromo-p-xylene > (3050) 104-81-4 > (3050) CHB85575 $$$$ -ISIS- 01071015332D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5786 -4.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -3.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -3.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -4.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -4.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -4.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -4.4453 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4180 -5.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -3.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -3.9980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 M END > (3051) 3051 > (3051) alpha-TolueneSulfonyl chloride > (3051) 1939-99-7 > (3051) CHB66236 $$$$ -ISIS- 01071015332D 9 7 0 0 0 0 0 0 0 0999 V2000 2.0024 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -1.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -2.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 -2.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -4.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -2.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > (3052) 3052 > (3052) aminoguanidine hydrogen carbonate > (3052) 2582-30-1 > (3052) CHO0220 $$$$ -ISIS- 01071015332D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.4873 -2.1227 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 -3.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -3.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -3.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.1227 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (3053) 3053 > (3053) ammonium benzoate > (3053) 1863-63-4 > (3053) CHB85576 $$$$ -ISIS- 01071015332D 13 11 0 0 0 0 0 0 0 0999 V2000 4.0514 -4.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -4.7847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -5.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 -5.5594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 -4.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -4.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -4.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 5 7 1 0 0 0 0 M END > (3054) 3054 > (3054) benzylhydrazine.2HCl > (3054) 20570-96-1 > (3054) CHB85577 $$$$ -ISIS- 01071015332D 37 40 0 0 0 0 0 0 0 0999 V2000 1.6859 -4.2034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6859 -5.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8351 -5.3744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3093 -4.6507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8351 -3.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -4.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -2.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -3.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -5.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 -5.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -6.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -7.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -6.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -5.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -5.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -4.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -5.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -6.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -7.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -7.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -8.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -8.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -8.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -7.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -5.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -6.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 -4.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -5.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 -6.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -6.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 -5.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -4.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -3.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 1 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 2 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 3 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 6 37 1 0 0 0 0 M END > (3055) 3055 > (3055) beta-D-Ribofuranose 1-Acetate 2,3,5-Tribenzoate > (3055) 6974-32-9 > (3055) CHB85578 $$$$ -ISIS- 01071015332D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0252 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -2.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.9843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2292 -1.7239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7243 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -1.0425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8852 -0.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.2033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2292 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8766 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 6 20 2 0 0 0 0 19 21 1 6 0 0 0 9 22 1 1 0 0 0 10 23 1 6 0 0 0 M END > (3056) 3056 > (3056) beta-Estradiol > (3056) 50-28-2 > (3056) CHB85579 $$$$ -ISIS- 01071015332D 7 7 0 0 0 0 0 0 0 0999 V2000 2.8194 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -1.7726 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (3057) 3057 > (3057) bromobenzene > (3057) 108-86-1 > (3057) CHB53933 $$$$ -ISIS- 01071015332D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1377 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -2.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 4 11 1 0 0 0 0 M END > (3058) 3058 > (3058) ethyl 2-phenylacetate > (3058) 101-97-3 > (3058) CHB85580 $$$$ -ISIS- 01071015332D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9181 -