18 20 0 0 0 0 0 0 0 0 1 V2000 -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 0.7145 -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 -1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 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 1 0 4 5 2 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 6 15 2 0 3 16 2 0 14 17 1 0 17 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001197 > ALDRICH > M28200 > 1-(Methylamino)anthraquinone > 237.25 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.0691 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -3.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -2.7825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 -3.0764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.5100 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001953 > ALDRICH > A87755 > 3-Anilinopropionitrile > 146.2 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.4968 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 -1.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002062 > ALDRICH > 232920 > 4-Nitrosodiphenylamine > 198.22 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002262 > SIAL > H25603 > 3-Hydroxydiphenylamine > 185.22 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9513 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -4.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002382 > ALDRICH > 275239 > 3-(Ethylamino)-p-cresol > 151.21 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002421 > ALDRICH > 144509 > N-Phenylanthranilic acid > 213.23 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.0055 -0.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -1.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -3.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -1.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 3.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -5.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 5.7357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 3.7256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 2.3653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002422 > SIGMA > F9005 > Flufenamic acid > 281.23 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002424 > ALDRICH > 137065 > N-Methylanthranilic acid > 151.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002535 > ALDRICH > 119695 > 4-(Methylamino)benzoic acid > 151.16 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0270 2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 2.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -2.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 0.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002536 > ALDRICH > 262412 > 4-(Butylamino)benzoic acid > 193.24 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.1387 2.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 3.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 3.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 2.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 0.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -3.5397 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002688 > ALDRICH > 183652 > 5-Bromo-N-(carboxymethyl)anthranilic acid > 274.07 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002689 > ALDRICH > H51507 > N-(4-Hydroxyphenyl)glycine > 167.16 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2328 1.5285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002832 > ALDRICH > 156876 > N-(2-Hydroxyethyl)aniline > 137.18 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 1 1 0 0 0 3 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003014 > SIAL > D2385 > Diphenylamine > 169.22 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.3887 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -0.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003018 > ALDRICH > 128937 > N-Benzylaniline > 183.25 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 1.1953 -1.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -0.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -0.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -0.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003023 > ALDRICH > 229164 > 4-(Phenylazo)diphenylamine > 273.33 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1135 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 0.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -0.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003544 > ALDRICH > 272000 > Imidazole-2-carboxaldehyde > 96.09 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 2 5 1 0 1 6 2 0 6 7 1 0 3 8 2 0 7 9 2 0 4 10 2 0 5 11 2 0 5 12 1 0 8 13 1 0 10 14 1 0 11 15 1 0 12 16 2 0 16 17 1 0 4 9 1 0 13 14 2 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003878 > ALDRICH > 104043 > N-Phenyl-1-naphthylamine > 219.28 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0200 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.6003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 5 8 1 0 2 6 1 0 1 7 1 0 3 8 2 0 4 9 1 0 3 10 1 0 9 11 1 0 7 12 2 0 12 13 1 0 5 6 2 0 10 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003880 > ALDRICH > 102709 > N-Ethyl-1-naphthylamine > 171.24 $$$$ 29 32 0 0 0 0 0 0 0 0 1 V2000 -0.4210 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 -1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 1.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -0.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -0.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 -0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 11 1 0 14 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 19 28 1 0 28 29 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003904 > ALDRICH > 201618 > Sudan Red 7B > 379.46 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 4.1903 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -5.2610 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0792 -5.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -4.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -5.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -4.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -3.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -4.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -5.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 11 13 2 0 0 0 0 3 4 2 0 0 0 0 11 14 2 0 0 0 0 4 5 1 0 0 0 0 6 15 1 0 0 0 0 5 6 2 0 0 0 0 15 16 1 0 0 0 0 1 6 1 0 0 0 0 16 17 2 0 0 0 0 4 7 1 0 0 0 0 17 18 1 0 0 0 0 7 8 2 0 0 0 0 18 19 2 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003998 > ALDRICH > 139920 > 8-Anilino-1-naphthalenesulfonic acid > 299.34 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 1.3392 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004052 > ALDRICH > 178055 > N-Phenyl-2-naphthylamine > 219.28 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 7.5975 -6.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -7.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 -5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 -6.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -6.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9066 -6.2576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 -6.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -6.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 -5.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -5.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 -7.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -6.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -5.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 5 4 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004955 > FLUKA > 51330 > Harmaline > 214.26 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -0.7500 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004956 > SIGMA > N6252 > Norharmane > 168.19 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.2194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 4 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 2 0 6 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004957 > ALDRICH > 103276 > Harmane > 182.22 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 5 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004959 > ALDRICH > T12408 > 1,2,3,4-Tetrahydrocarbazole > 171.24 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 1 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004960 > SIGMA > C5132 > Carbazole > 167.21 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 0.0262 -1.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 1.0597 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 1.1610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 4 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 2 0 11 14 1 0 8 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004961 > ALDRICH > 259004 > 3,6-Dibromocarbazole > 325 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 4.9846 -6.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -6.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 -7.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -6.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -5.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 -5.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -7.4407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 -6.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -6.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -7.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 -6.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1877 -5.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -5.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -6.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004962 > ALDRICH > 213497 > 2-Hydroxycarbazole > 183.21 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005014 > ALDRICH > 263893 > Phenoxazine > 183.21 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005015 > ALDRICH > P14831 > Phenothiazine > 199.27 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005016 > ALDRICH > 373559 > 2-Chlorophenothiazine > 233.72 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 6 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 13 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005017 > ALDRICH > 175226 > 2-Acetylphenothiazine > 241.31 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 3.2279 -6.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -6.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -7.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -6.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -6.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -5.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -7.2511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -6.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -6.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -5.6011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 -7.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 -6.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 -6.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 -5.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 -5.6025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2208 -4.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -6.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 -5.3833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 15 17 1 0 0 0 0 3 4 2 0 0 0 0 15 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005018 > ALDRICH > T63452 > 2-(Trifluoromethyl)phenothiazine > 267.3 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 4 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005019 > ALDRICH > 150215 > 9(10H)-Acridanone > 195.22 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.9237 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 1 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005070 > ALDRICH > I1308 > 10,11-Dihydro-5H-dibenz[b,f]azepine > 195.26 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.9237 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005071 > ALDRICH > 143650 > 5H-Dibenz[b,f]azepine > 193.24 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.4182 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005183 > ALDRICH > I202 > Imidazole > 68.08 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.4010 -6.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 -5.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -5.7161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 -6.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 -6.7568 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0310 -7.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4705 -6.2026 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 G 6 5 NO2 M CHG 2 6 1 8 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 6 7 8 M SBL 1 1 4 M SDI 1 4 6.5200 -6.8600 6.6500 -6.4700 M SMT 1 NO2 M SBV 1 4 -0.7900 0.2500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005185 > ALDRICH > 195650 > 2-Nitroimidazole > 113.07 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005186 > ALDRICH > 226769 > 2-Phenylimidazole > 144.17 $$$$ 23 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 5 7 1 0 4 8 1 0 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 6 1 0 8 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 7 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005187 > ALDRICH > T83208 > 2,4,5-Triphenylimidazole > 296.37 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.3909 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.4039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 2 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005188 > ALDRICH > 284297 > 2-Mercaptoimidazole > 100.14 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.0268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 13 1 0 2 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005189 > ALDRICH > 127892 > 4,5-Diphenyl-2-imidazolethiol > 252.33 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.8007 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 5 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005190 > ALDRICH > M50850 > 2-Methylimidazole > 82.1 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.3818 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -0.6383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 0.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 1 2 0 5 4 1 0 6 3 1 0 7 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005192 > ALDRICH > 239348 > 2-Ethylimidazole > 96.13 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.2473 -0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 0.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 1 2 0 5 4 1 0 5 6 1 0 3 7 1 0 7 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005193 > ALDRICH > E36652 > 2-Ethyl-4-methylimidazole > 110.16 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 6.5492 -7.3756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 -6.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 -6.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 -6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -6.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 -5.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -4.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -7.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -7.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 1 2 1 0 0 0 0 6 7 3 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 8 9 3 0 0 0 0 G 6 4 CN G 8 5 CN M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 6 7 M SBL 1 1 3 M SDI 1 4 5.9700 -5.5300 5.6400 -5.7600 M SMT 1 CN M SBV 1 3 0.4800 -0.6800 M SAL 2 2 8 9 M SBL 2 1 4 M SDI 2 4 5.2800 -6.8600 5.4200 -7.2500 M SMT 2 CN M SBV 2 4 0.7800 0.2500 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005194 > ALDRICH > 324132 > 4,5-Dicyanoimidazole > 118.1 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.7534 -6.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 -7.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -6.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8105 -6.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 -5.4633 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7066 -5.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 -4.7491 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 G 6 4 NO2 M CHG 2 6 1 8 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 6 7 8 M SBL 1 1 4 M SDI 1 4 5.8500 -5.5500 5.5100 -5.8000 M SMT 1 NO2 M SBV 1 4 0.4800 -0.6500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005196 > ALDRICH > 141615 > 4-Nitroimidazole > 113.07 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.1759 -0.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -1.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 1 4 2 0 2 5 2 0 2 6 1 0 6 7 2 0 6 8 1 0 7 9 1 0 8 10 2 0 10 11 1 0 3 5 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005197 > ALDRICH > 144754 > 4-Phenylimidazole > 144.17 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 1.0717 -1.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005198 > ALDRICH > D208604 > 4,5-Diphenylimidazole > 220.27 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3020 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 6 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005200 > DiscoveryCPR > CPR5200 > 4,5-Imidazoledicarboxylic acid > 156.1 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.5171 0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -0.9597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 4 5 2 0 4 6 1 0 2 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005201 > ALDRICH > 199885 > 4(5)-Methylimidazole > 82.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.7828 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -1.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005203 > FLUKA > 56765 > 4-Imidazoleacrylic acid > 138.12 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.5593 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 0.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -0.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -0.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 0.8410 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6392 -0.0765 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 6 1 1 0 7 6 1 0 7 8 2 0 7 9 1 0 M CHG 2 9 -1 10 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^O-Na+ M SBV 1 9 0.7145 -0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005204 > SIGMA > I7013 > Imidazole-4-acetic acid sodium salt > 148.1 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005217 > ALDRICH > P73404 > Pyrrole-2-carboxaldehyde > 95.1 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1087 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005219 > ALDRICH > P73609 > Pyrrole-2-carboxylic acid > 111.1 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.6989 -0.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 0.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 2 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005220 > ALDRICH > 247359 > 2-Acetylpyrrole > 109.13 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.4228 -1.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 2 7 1 0 8 3 1 0 9 8 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005221 > ALDRICH > A14804 > 3-Acetyl-2,4-dimethylpyrrole > 137.18 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.8313 0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 5 7 1 0 4 8 1 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005222 > ALDRICH > D158402 > 3-Ethyl-2,4-dimethylpyrrole > 123.2 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.4100 0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 2 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005223 > ALDRICH > D183601 > 2,5-Dimethylpyrrole > 95.14 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.6300 -6.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -7.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -7.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3284 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -6.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -5.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -4.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 6 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SDI 1 4 5.5400 -5.4400 5.1300 -5.4400 M SMT 1 CN M SBV 1 10 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005569 > ALDRICH > 852503 > 6-Cyanopurine > 145.12 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3492 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005573 > SIGMA > D2629 > 6-(Dimethylamino)purine > 163.18 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9545 1.4588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -0.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 0.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -1.5796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -2.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005576 > DiscoveryCPR > CPR5576 > 6-Methylmercaptopurine > 166.207 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005579 > ALDRICH > A93607 > 4-Azabenzimidazole > 119.12 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4045 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 6 11 2 0 1 12 1 0 2 13 2 0 3 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005581 > DiscoveryCPR > CPR5581 > 8-Chlorotheophylline > 214.6 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.2293 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 8 11 1 0 1 12 1 0 3 13 1 0 11 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 11 1 0 2 19 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005582 > ALDRICH > 227161 > 1,3-Dimethyl-8-phenylxanthine > 256.26 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.9920 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -0.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 0.1017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 1.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 2.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 2 11 2 0 1 12 1 0 3 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005584 > SIGMA > I5879 > 3-Isobutyl-1-methylxanthine > 222.24 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.8351 0.6532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 2 0 4 6 1 0 5 7 1 0 8 9 1 0 6 9 2 0 3 5 1 0 7 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005585 > ALDRICH > 194123 > Benzimidazole > 118.14 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.8708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005586 > ALDRICH > 155101 > 2-(2-Pyridyl)benzimidazole > 195.22 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 1.9818 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -0.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -1.8113 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 -0.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 2 1 0 0 0 0 6 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005587 > SIGMA > T5535 > Thiabendazole > 201.25 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.5853 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005592 > ALDRICH > P19809 > 2-Phenylbenzimidazole > 194.23 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.2860 -6.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -6.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -5.3517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -5.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -6.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -4.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -4.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -5.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -6.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -6.3878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 -5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 2 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 G 10 2 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SDI 1 4 5.4000 -6.4900 5.5300 -6.1000 M SMT 1 SCH3 M SBV 1 10 -0.7800 0.2500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005594 > ALDRICH > M54600 > 2-(Methylthio)benzimidazole > 164.23 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.3636 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -7.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -5.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -5.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 -6.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8871 -5.6529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 -6.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 -7.2971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 8 CCl3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 9 M SDI 1 4 7.6000 -6.6700 7.6000 -6.2700 M SMT 1 CCl3 M SBV 1 9 -0.8300 0.0000 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005595 > ALDRICH > 192538 > 5-Chloro-2-(trichloromethyl)benzimidazole > 269.94 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005598 > ALDRICH > M29800 > 2-Methylbenzimidazole > 132.16 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 1 11 1 0 2 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005600 > ALDRICH > T74004 > 2,5,6-Trimethylbenzimidazole > 160.2 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.5393 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -7.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -7.1174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -5.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 -5.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5781 -5.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 6 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 3 0 0 0 0 G 11 10 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SDI 1 4 7.7900 -6.0700 7.4300 -5.8600 M SMT 1 CN M SBV 1 11 -0.4100 -0.7200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005601 > ALDRICH > B5291 > (2-Benzimidazolyl)acetonitrile > 157.17 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.9666 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005602 > ALDRICH > C52055 > 2-(Chloromethyl)benzimidazole , 96 % > 166.61 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005603 > ALDRICH > D147206 > 5,6-Dimethylbenzimidazole > 146.19 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.3127 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 -6.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -7.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -7.1445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -6.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -5.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -5.6535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6008 -4.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -6.0646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SDI 1 4 4.9400 -5.6000 4.7300 -5.9600 M SMT 1 NO2 M SBV 1 9 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005604 > ALDRICH > N11604 > 5-Nitrobenzimidazole > 163.137 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005606 > ALDRICH > A95502 > 7-Azaindole > 118.14 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005607 > ALDRICH > 269077 > Indole > 117.15 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.5853 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005608 > ALDRICH > P26600 > 2-Phenylindole > 193.24 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.5846 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -0.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 1.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 10 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005609 > ALDRICH > E32800 > Ethyl indole-2-carboxylate > 189.21 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.3007 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -0.5378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 0.9532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 1 11 1 0 12 10 1 0 13 12 1 0 10 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005610 > ALDRICH > 138096 > Ethyl 5-chloro-2-indolecarboxylate > 223.66 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.4397 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -0.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -1.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005611 > ALDRICH > I5109 > Indole-2-carboxylic acid > 161.16 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6098 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005612 > ALDRICH > 265128 > 5-Fluoroindole-2-carboxylic acid > 179.15 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9360 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -5.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -7.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -5.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -5.6786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -5.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -7.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005613 > ALDRICH > C47809 > 5-Chloroindole-2-carboxylic acid > 195.6 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.2514 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 2 1 0 11 10 1 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005614 > ALDRICH > M14951 > 5-Methoxyindole-2-carboxylic acid > 191.18 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9360 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -5.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -7.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -5.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -5.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -5.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -7.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005615 > ALDRICH > 143510 > 5-Hydroxyin