9 9 0 0 0 0 0 0 0 0 1 V2000 5.5605 -5.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 -6.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -6.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 -7.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -7.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -7.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 -5.9616 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.7600 -5.4100 5.3500 -5.4100 M SMT 1 OCH3 M SBV 1 7 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000064 > ALDRICH > 159239 > 2-Bromoanisole > 187.03 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.3353 -6.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -5.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -6.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -5.1120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 -6.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -5.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -6.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -7.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7642 -6.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -7.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 -5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -7.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 6 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000065 > ALDRICH > 252247 > 2-Bromobiphenyl > 233.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.1312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -5.7308 5.4209 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000066 > ALDRICH > 260851 > 2-Bromothioanisole > 203.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000067 > ALDRICH > 183695 > 2'-Bromoacetophenone > 199.04 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.4138 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000068 > ALDRICH > B82006 > 2-Bromotoluene > 171.03 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3267 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 1.2205 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 2 4 1 0 5 7 1 0 1 6 1 0 2 7 2 0 3 8 1 0 3 9 1 0 5 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000069 > ALDRICH > B83789 > 1-Bromo-2,3-dimethylbenzene > 185.06 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.4901 1.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -1.7050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 3.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -3.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000070 > ALDRICH > 250104 > 1-Bromo-2,3,5,6-tetramethylbenzene > 213.11 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.9599 -1.5475 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000071 > ALDRICH > 211478 > 1-Bromo-2,4-dimethylbenzene > 185.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000072 > ALDRICH > 211419 > 5-Bromo-1,2,4-trimethylbenzene > 199.09 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0114 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.6187 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 1 7 1 0 3 8 1 0 2 9 1 0 6 10 1 0 4 6 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000073 > ALDRICH > B71608 > Bromomesitylene > 199.09 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000074 > ALDRICH > 167266 > 2-Bromo-1,4-dimethylbenzene > 185.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3325 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.4211 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 1 4 1 0 5 7 2 0 2 6 2 0 3 7 1 0 2 8 1 0 3 9 1 0 5 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000075 > ALDRICH > 115851 > 2-Bromo-1,3-dimethylbenzene > 185.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 1 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000076 > ALDRICH > 132683 > 2-Bromostyrene > 183.05 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.6921 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 1.2204 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 1 5 2 0 2 6 2 0 4 7 1 0 8 9 2 0 5 9 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000077 > ALDRICH > 343315 > 1-Bromo-2-ethylbenzene > 185.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.5634 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -6.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 -6.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -7.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -7.7016 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 -5.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -4.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 7 4 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.8100 -5.3600 5.4000 -5.3200 M SMT 1 OCH3 M SBV 1 7 -0.0700 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000081 > ALDRICH > B56498 > 3-Bromoanisole > 187.03 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.0705 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 11 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000082 > ALDRICH > 255386 > 3-Bromobiphenyl > 233.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3065 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -1.4239 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 3 5 2 0 5 6 1 0 1 7 2 0 7 8 1 0 2 9 1 0 8 10 2 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000083 > ALDRICH > B56358 > 3'-Bromoacetophenone > 199.04 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.1858 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 4.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -4.7235 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000084 > ALDRICH > 190497 > 3'-Bromopropiophenone > 213.07 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.7769 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 1.6236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000086 > ALDRICH > B83800 > 4-Bromo-1,2-dimethylbenzene > 185.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000087 > ALDRICH > 276316 > 1-Bromo-3,5-dimethylbenzene > 185.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 1 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000088 > ALDRICH > 132675 > 3-Bromostyrene > 183.05 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3239 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -2.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 5 9 1 0 5 6 1 0 4 7 2 0 4 8 1 0 8 9 2 0 7 10 1 0 1 11 1 0 5 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000092 > ALDRICH > 161659 > 4-Bromoacetanilide > 214.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0001 0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.8378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 2 5 1 0 4 6 1 0 1 7 1 0 6 8 1 0 5 6 2 0 7 9 1 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000093 > ALDRICH > 242950 > 4-Bromo-N,N-dimethylaniline > 200.08 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 2 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000094 > ALDRICH > B65209 > 4-Bromodiphenyl ether > 249.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.5634 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -6.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 -6.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -7.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 -5.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -4.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -8.3605 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 1 3 1 0 0 0 0 6 9 1 0 0 0 0 G 7 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 5 M SDI 1 4 5.8100 -5.3600 5.4000 -5.3200 M SMT 1 OCH3 M SBV 1 5 -0.0700 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000097 > ALDRICH > B56501 > 4-Bromoanisole > 187.03 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.4780 1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -1.6264 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000098 > ALDRICH > 211443 > 4-Bromophenetole > 201.06 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 1.4424 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000100 > ALDRICH > 281999 > 4-Bromobiphenyl > 233.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 8 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000102 > ALDRICH > 196525 > 4-Bromothioanisole > 203.1 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.5863 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 1.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -1.9185 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000103 > ALDRICH > B58601 > 4-Bromobenzophenone > 261.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0187 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.8150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 3 5 2 0 1 6 2 0 6 7 1 0 2 8 1 0 7 9 2 0 5 9 1 0 10 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000105 > ALDRICH > B56404 > 4'-Bromoacetophenone > 199.04 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.3206 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 3.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -3.7179 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000106 > ALDRICH > B79706 > 4'-Bromopropiophenone > 213.07 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0367 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8049 -3.7353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000107 > ALDRICH > 221414 > 4'-Bromovalerophenone > 241.12 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 1.9926 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 5 7 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000108 > ALDRICH > 253928 > 1-Bromo-4-tert-butylbenzene > 213.11 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.6488 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000109 > ALDRICH > B82200 > 4-Bromotoluene > 171.03 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000110 > ALDRICH > 124141 > 4-Bromostyrene > 183.05 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8527 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000111 > ALDRICH > 111414 > 1-Bromo-4-ethylbenzene > 185.06 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2662 1.3858 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -1.2486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 2.5018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -2.5018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 1.2440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -1.2486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000287 > ALDRICH > B75158 > Bromopentafluorobenzene > 246.96 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.2697 1.3283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -1.3055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 1.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -1.3055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000306 > ALDRICH > 247979 > 1-Bromo-2,4,5-trifluorobenzene > 210.98 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.4876 1.5257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -1.6994 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 3.0682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -3.0682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -1.5311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000308 > ALDRICH > 107069 > 1-Bromo-2,3,5,6-tetrafluorobenzene > 228.97 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.2662 0.7707 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -1.8638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 1.8866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -1.8638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000334 > ALDRICH > 247987 > 1-Bromo-2,4,6-trifluorobenzene > 210.98 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7117 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.4138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.2362 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000343 > ALDRICH > 283495 > 5-Bromo-2-fluorotoluene > 189.02 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 4 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000345 > ALDRICH > 247952 > 2-Bromo-1,4-difluorobenzene > 192.99 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.2761 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.2576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 2.2576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -2.2577 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000373 > ALDRICH > B58806 > 2-Bromobenzotrifluoride > 225.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.1825 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -4.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -6.5481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7180 -6.5481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -7.3703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -6.5481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 G 7 3 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 3 M SDI 1 4 4.6900 -6.2700 5.1000 -6.2700 M SMT 1 CF3 M SBV 1 3 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000380 > ALDRICH > B59004 > 3-Bromobenzotrifluoride > 225.01 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.9311 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -3.9245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6557 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6286 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -6.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 8 4 CF3 G 12 2 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 8 9 10 11 M SBL 1 1 1 M SDI 1 4 6.7200 -6.4300 6.9300 -6.0700 M SMT 1 CF3 M SBV 1 1 -0.7100 0.4100 M SAL 2 4 12 13 14 15 M SBL 2 1 2 M SDI 2 4 4.3500 -6.0700 4.5500 -6.4300 M SMT 2 CF3 M SBV 2 2 0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000381 > ALDRICH > 290157 > 1,3-Bis(trifluoromethyl)-5-bromobenzene > 293 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.1784 -6.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -6.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -7.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -6.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -6.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -5.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -4.9047 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -8.2022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7139 -8.2022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -9.0244 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -8.2022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 3 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SDI 1 4 5.6800 -7.9200 6.0900 -7.9200 M SMT 1 CF3 M SBV 1 5 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000398 > ALDRICH > 152692 > 4-Bromobenzotrifluoride > 225.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3238 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.4268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 1.2003 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 2 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 5 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000532 > ALDRICH > B60401 > 1-Bromo-2-chlorobenzene > 191.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.7381 0.8279 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -1.9439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000536 > ALDRICH > 280089 > 1-Bromo-2,3-dichlorobenzene > 225.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3052 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 1.2003 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -1.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 2 4 1 0 1 5 1 0 5 6 2 0 6 7 1 0 4 7 2 0 8 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000568 > ALDRICH > 124036 > 1-Bromo-3-chlorobenzene > 191.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.7381 0.8279 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -1.9439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000574 > ALDRICH > 160652 > 1-Bromo-2,6-dichlorobenzene > 225.9 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3875 1.9438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000584 > ALDRICH > 277789 > 1-Bromo-3,5-dichlorobenzene > 225.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6273 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6273 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 2 4 1 0 5 8 2 0 6 7 1 0 1 7 2 0 1 8 1 0 2 6 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000600 > ALDRICH > B60428 > 1-Bromo-4-chlorobenzene > 191.45 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0725 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 0.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.2576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 2.2576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -2.2577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 1.1358 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000601 > ALDRICH > 151289 > 5-Bromo-2-chlorobenzotrifluoride > 259.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4934 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -1.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000602 > ALDRICH > 262129 > 2-Bromo-5-chlorotoluene > 205.48 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.8790 1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 0.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -1.6264 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000969 > ALDRICH > 198757 > 4-Bromophenyl 2-chloroethyl ether > 235.51 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.7407 1.3283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.3055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001030 > ALDRICH > 242616 > 2-Bromoiodobenzene > 282.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.2697 1.3283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 1.1909 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001043 > ALDRICH > 280097 > 3-Bromoiodobenzene > 282.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.6115 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.6115 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 2 4 1 0 5 8 2 0 6 7 1 0 1 7 2 0 1 8 1 0 2 6 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001051 > ALDRICH > 238090 > 1-Bromo-4-iodobenzene > 282.9 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -2.1638 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -0.2698 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 11 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001115 > ALDRICH > 124060 > 2-Bromofluorene > 245.11 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.4294 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 6 1 0 5 1 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 3 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001127 > ALDRICH > 299936 > 2-Amino-7-bromofluorene > 260.13 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.6507 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 1.4293 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 6 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 14 1 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001174 > ALDRICH > B75409 > 9-Bromophenanthrene > 257.13 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 7 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 15 18 1 0 13 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001221 > ALDRICH > 246697 > 1-Amino-4-bromo-2-methylanthraquinone > 316.15 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001243 > ALDRICH > B56609 > 9-Bromoanthracene > 257.13 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.8466 -5.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -4.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -5.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -5.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -4.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -5.5566 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 -3.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 1 2 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001772 > ALDRICH > B58008 > 2-Bromobenzonitrile > 182.02 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 5 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001796 > ALDRICH > B58202 > 3-Bromobenzonitrile > 182.02 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.9737 -5.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -7.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -4.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -8.0601 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 2 1 2 0 0 0 0 7 8 3 0 0 0 0 1 3 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001811 > ALDRICH > B58407 > 4-Bromobenzonitrile > 182.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 4 8 1 0 7 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001896 > ALDRICH > 259969 > 2-Bromophenylacetonitrile > 196.04 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3548 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 7 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001906 > ALDRICH > 260088 > 3-Bromophenylacetonitrile > 196.04 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 7 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001916 > ALDRICH > 124664 > 4-Bromophenylacetonitrile > 196.04 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002151 > ALDRICH > B72809 > 2-Bromo-4-methylphenol > 187.03 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3875 1.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.3263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002166 > ALDRICH > 167789 > 4-Bromo-2-chlorophenol > 207.45 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.2362 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002253 > ALDRICH > 101079 > 3-Bromophenol > 173.01 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 6 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002272 > ALDRICH > B80607 > 4-Bromoresorcinol > 189.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0015 -1.6187 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 1.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 8 1 0 5 7 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002313 > ALDRICH > B75808 > 4-Bromophenol > 173.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002314 > ALDRICH > 196371 > 4-Bromo-2,6-xylenol > 201.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.0501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002315 > ALDRICH > B64202 > 4-Bromo-3,5-dimethylphenol > 201.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3875 1.3263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002319 > ALDRICH > B62005 > 2-Bromo-4-chlorophenol > 207.45 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3166 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 0.1963 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 3 6 1 0 1 7 1 0 3 8 1 0 7 9 2 0 9 10 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002402 > DiscoveryCPR > CPR2402 > 2-Bromobenzoic acid > 201.02 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 1 11 1 0 0 0 7 12 2 0 0 0 9 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002403 > ALDRICH > 115274 > 2-Bromoterephthalic acid > 245.03 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.9467 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 2.3348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002404 > ALDRICH > 115266 > 4-Bromoisophthalic acid > 245.03 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 1.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -1.9185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 0.5924 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002415 > DiscoveryCPR > CPR2415 > 5-BROMO-2-CHLOROBENZOIC ACID > 235.46 $$$$ 12 12 0 0 0 0 1 V2000 -0.7145 -1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.1687 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002452 > DiscoveryCPR > CPR2452 > 5-BROMO-2,4-DIHYDROXYBENZOIC ACID > 233.016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 0.5407 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002455 > ALDRICH > 461814 > 5-Bromosalicylic acid > 217.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3366 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.4324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 3 8 2 0 3 9 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002487 > ALDRICH > 186295 > 3-Bromobenzoic acid > 201.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4213 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -2.4260 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002488 > ALDRICH > 264660 > 3-Bromo-4-methylbenzoic acid > 215.04 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 0.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -1.4108 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002513 > ALDRICH > 260096 > 4-Bromo-3,5-dihydroxybenzoic acid > 233.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0200 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.7948 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 3 7 1 0 6 8 2 0 8 9 1 0 7 9 2 0 10 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002529 > ALDRICH > 108510 > 4-Bromobenzoic acid > 201.02 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002599 > ALDRICH > 857246 > p-Bromo-DL-phenylalanine > 244.09 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.1387 2.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 3.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 3.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 2.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 0.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -3.5397 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002688 > ALDRICH > 183652 > 5-Bromo-N-(carboxymethyl)anthranilic acid > 274.07 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0273 1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 0.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -1.6264 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002860 > DiscoveryCPR > CPR2860 > 2-(4-Bromophenoxy)ethanol > 217.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0072 -2.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 8 1 0 5 7 2 0 9 8 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002897 > ALDRICH > 183431 > 4-Bromophenethyl alcohol > 201.06 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.8708 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 1.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -2.4910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003180 > ALDRICH > 197920 > 1-[2-(4-Bromophenoxy)ethyl]pyrrolidine > 270.17 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0203 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 1.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8777 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 8 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003209 > ALDRICH > 197610 > 2-(3-Bromophenyl)-1,3-dioxolane > 229.07 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3395 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.2033 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 1.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 2 8 1 0 3 9 2 0 3 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003300 > ALDRICH > B57001 > 2-Bromobenzaldehyde > 185.02 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.1917 1.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 2.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 0.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -2.7323 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003301 > ALDRICH > 155578 > 6-Bromoveratraldehyde > 245.07 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003330 > ALDRICH > 137286 > 5-Bromosalicylaldehyde > 201.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3366 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.4324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 3 8 2 0 3 9 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003345 > ALDRICH > B57206 > 3-Bromobenzaldehyde > 185.02 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.5142 -1.2285 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003346 > ALDRICH > 130613 > 5-Bromoveratraldehyde > 245.07 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.9569 1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -2.7392 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003347 > ALDRICH > 154296 > 5-Bromo-2-methoxybenzaldehyde > 215.04 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8335 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 1 3 1 0 2 4 1 0 1 5 2 0 1 6 1 0 6 7 2 0 5 8 1 0 2 8 2 0 3 9 2 0 3 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003377 > ALDRICH > B57400 > 4-Bromobenzaldehyde > 185.02 $$$$ 12 13 0 0 0 0 1 V2000 0.5614 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 1.5290 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 -0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 7 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003788 > ALDRICH > 220353 > 4(7)-Bromo-7(4)-methyl-1-indanone,mixture of isomers , 65 % > 225.1 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 1.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -1.6834 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 6 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003809 > ALDRICH > B56005 > 5-Bromoacenaphthene > 233.1 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2362 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003868 > ALDRICH > B73104 > 1-Bromonaphthalene > 207.07 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.6830 2.3001 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003869 > ALDRICH > B73201 > 1-Bromo-2-naphthol > 223.07 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7805 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0