-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-