17 19 0 0 0 0 0 0 0 0 1 V2000 -2.0264 0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -1.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 -1.5643 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 2 0 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 9 14 1 0 9 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001137 > ALDRICH > 180637 > 9-Hydroxy-9-fluorenecarboxylic acid > 226.23 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.4800 -2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -1.7755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001373 > ALDRICH > 141569 > 1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid > 224.68 $$$$ 16 17 0 0 0 1 V2000 1.5862 -0.0931 0.0000 C 0 0 3 0 0 0 0 0 0 0.1483 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 1.3586 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 3.0138 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5138 1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6345 -1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5069 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 2.6414 -2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 3.6655 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0.2310 1.9759 0.0000 O 0 0 0 0 0 0 0 0 0 2.7241 2.1069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0517 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9207 1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7172 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1414 0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9345 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 7 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 8 9 1 0 0 0 13 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001374 > DiscoveryCPR > CPR1374 > 1-(4-METHOXYPHENYL)-1-CYCLOPENTANECARBOXYLIC ACID > 220.266 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0043 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 1.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 1 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 6 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001477 > DiscoveryCPR > CPR1477 > CYCLOHEXYLPHENYLACETIC ACID > 218.29 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002599 > ALDRICH > 857246 > p-Bromo-DL-phenylalanine > 244.09 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 7.3914 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 -6.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8204 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5349 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1392 -5.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8204 -7.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002633 > FLUKA > 49510 > L-Glutamic acid gamma-benzyl ester > 237.25 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 3.6170 -7.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -7.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0460 -7.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -7.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -6.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 -5.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -5.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3247 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3247 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 -8.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002640 > ALDRICH > 156892 > Z-L-Alanine > 223.23 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3548 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 2 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 1 0 0 0 11 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002645 > ALDRICH > 261874 > 2-(2,4-Dichlorophenoxy)propionic acid > 235.06 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 3.9951 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 -7.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4240 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -7.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -6.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -5.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -5.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6944 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6944 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -8.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -7.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 1 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002662 > ALDRICH > 860700 > Z-Ser-OH > 239.22 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.5762 1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 0.9791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 3.0894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 3.0894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -3.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -0.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002696 > ALDRICH > 233099 > trans-4-(Trifluoromethyl)cinnamic acid > 216.16 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0143 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 1.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 2 5 2 0 2 6 1 0 3 7 1 0 5 8 1 0 6 9 2 0 7 10 2 0 4 11 1 0 10 12 1 0 8 13 2 0 9 13 1 0 11 12 2 0 1 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002717 > ALDRICH > D211656 > 3,3-Diphenylpropionic acid > 226.27 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -4.6441 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002739 > ALDRICH > 198781 > 12-Hydroxydodecanoic acid > 216.32 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.5724 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002744 > ALDRICH > 130087 > Myristic acid > 228.37 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.6454 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1558 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3183 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002745 > ALDRICH > P3600 > Pentadecanoic acid > 242.4 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.2806 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 -2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -1.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 -0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -0.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -1.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -3.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 9 11 2 0 0 0 0 5 6 2 0 0 0 0 3 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002773 > DiscoveryCPR > CPR2773 > 3-(2,3,4-TRIMETHOXYPHENYL)PROPIONIC ACID > 240.253 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.3131 -7.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -7.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -7.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -7.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -5.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -5.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 -4.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -8.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -8.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -9.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -9.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 4 13 1 0 0 0 0 2 3 1 0 0 0 0 3 14 1 0 0 0 0 3 4 2 0 0 0 0 12 15 1 0 0 0 0 4 5 1 0 0 0 0 14 16 1 0 0 0 0 5 6 2 0 0 0 0 13 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002775 > ALDRICH > 197874 > 3-(3,4,5-Trimethoxyphenyl)propionic acid > 240.25 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.1262 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -2.5157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 2.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -0.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 -2.5157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002819 > ALDRICH > 261882 > 4-(2,4-Dichlorophenoxy)butyric acid > 249.09 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 3.4788 -6.1009 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4764 -6.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -7.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 -7.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -5.6110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8817 -4.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -4.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -5.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -6.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 -7.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 -8.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -8.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -8.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -7.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -6.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -5.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -5.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -4.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 5 16 1 1 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003170 > DiscoveryCPR > CPR3170 > Z-PRO-OH > 249.26 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.2195 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -1.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 0.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 1.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 1 9 1 0 9 10 1 0 10 11 1 0 11 2 1 0 9 12 2 0 11 13 1 0 14 13 1 0 15 14 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003787 > ALDRICH > 225282 > 5-Methoxy-1-indanone-3-acetic acid > 220.22 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -1.7800 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 -0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -0.5624 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -0.2615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -1.3846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 1 11 12 1 0 7 13 1 6 13 14 1 0 13 15 1 0 13 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 0.2053 0.5027 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 13 M SMT 2 CF3 M SBV 2 13 -0.4096 0.7095 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004184 > ALDRICH > 155268 > (R)-(+)-alpha-Methoxy-alpha-trifluoromethylphenylacetic acid > 234.17 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 4.5083 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -5.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -4.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9208 -3.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -3.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -3.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -6.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -7.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -7.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -6.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -4.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 6 0 0 0 3 14 1 1 0 0 0 10 15 1 0 0 0 0 16 14 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004186 > FLUKA > 37862 > Methyl-DOPA sesquihydrate > 238.24 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0897 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004189 > ALDRICH > D211605 > 2,2-Diphenylpropionic acid > 226.27 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 2.1572 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -0.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -0.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -0.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 2 7 1 0 8 6 1 0 8 9 1 0 8 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004190 > ALDRICH > 370940 > Z-Aib-OH > 237.25 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.4417 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 0.9395 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -3.2842 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004205 > ALDRICH > 242357 > Dibromoacetic acid > 217.84 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2137 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -3.2995 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.9439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004212 > ALDRICH > 139947 > 2,3-Dibromopropionic acid > 231.87 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 7.5956 -3.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5582 -3.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0760 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5582 -3.9052 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 G 11 3 CH3(CH2)4CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 6 7 8 9 10 11 M SBL 1 1 4 M SMT 1 CH3(CH2)4CH^2 M SBV 1 4 0.5100 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004219 > ALDRICH > 280348 > 2-Bromooctanoic acid > 223.11 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3637 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 2.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -2.2247 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 3 5 2 0 3 6 1 0 1 7 1 0 8 11 1 0 2 9 1 0 5 10 1 0 6 11 2 0 8 12 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004232 > FLUKA > 17520 > 4-Bromo-DL-mandelic acid > 231.04 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.6748 -0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 0.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 16 2 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004252 > ALDRICH > P22001 > alpha-Phenylcinnamic acid > 224.25 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.8863 1.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 3.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 0.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -1.6657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 2.9488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -3.2132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 1.4011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -1.6657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004297 > ALDRICH > 103810 > 2,3,4,5,6-Pentafluorophenoxyacetic acid > 242.103 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.2328 1.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 3.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 0.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 -1.8286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -3.2027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004299 > DiscoveryCPR > CPR4299 > 2,3-DICHLOROPHENOXYACETIC ACID > 221.038 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0292 1.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 3.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 0.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -3.2026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -1.8286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004303 > ALDRICH > 120189 > 3,4-Dichlorophenoxyacetic acid > 221.04 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.4213 0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 2.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 2.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 2.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5662 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 1.8315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -2.7057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 0.6919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -1.5662 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004316 > ALDRICH > 248088 > 2,3,4,5,6-Pentafluorophenylacetic acid > 226.1 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.7556 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -8.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -8.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -7.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 5 13 1 0 0 0 0 4 6 2 0 0 0 0 13 14 1 0 0 0 0 1 5 2 0 0 0 0 6 15 1 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004336 > ALDRICH > T70602 > 3,4,5-Trimethoxyphenylacetic acid > 226.23 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.9809 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.8349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 3.2398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -3.5369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 1.5379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 -1.8349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004371 > ALDRICH > 290521 > 2,3,4,5,6-Pentafluorocinnamic acid > 238.11 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.3789 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -2.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -3.2929 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -3.2929 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004373 > ALDRICH > 144622 > trans-2,4-Dichlorocinnamic acid > 217.05 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5979 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 2.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -2.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 0.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004377 > ALDRICH > T70394 > 2,4,5-Trimethoxycinnamic acid, predominantly trans > 238.24 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.2271 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 2.3169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 2.9235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 1.5642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -0.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004381 > ALDRICH > 233080 > 2-(Trifluoromethyl)cinnamic acid > 216.16 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.2597 1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -3.5369 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004382 > ALDRICH > 118931 > 3-Bromocinnamic acid, predominantly trans > 227.05 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.1388 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -3.5369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 -2.0206 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004385 > ALDRICH > 144703 > 3,4-Dichlorocinnamic acid > 217.05 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5979 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -1.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 1.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 1.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 3.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004388 > ALDRICH > T70408 > 3,4,5-Trimethoxycinnamic acid > 238.24 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.2271 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 3.2100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 3.8166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 2.4573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -3.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004393 > ALDRICH > 178926 > 3-(Trifluoromethyl)cinnamic acid, predominantly trans > 216.16 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.1388 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -0.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 -2.7789 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004394 > ALDRICH > 260975 > 4-Bromocinnamic acid, predominantly trans > 227.05 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.6102 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 -5.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -6.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 -3.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -6.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -3.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 -6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 -7.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 -8.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 -7.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -8.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -8.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -8.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 6 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 12 10 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 9 15 1 0 0 0 0 1 4 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004401 > SIGMA > D7927 > Sinapic acid > 224.21 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.8631 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5966 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 -0.3532 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004430 > ALDRICH > 257583 > 8-Bromooctanoic acid > 223.11 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.6221 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0942 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0942 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9491 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 -0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004436 > SIGMA > M3525 > Myristoleic acid > 226.36 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 4.6347 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9347 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9347 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004439 > ALDRICH > 242454 > mono-Methyl sebacate > 216.28 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 5.6769 -4.9321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5621 -5.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5179 -6.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -5.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 -5.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 -4.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6791 -3.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -6.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -7.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -6.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -8.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -8.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -9.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -8.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -8.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 2 1 1 0 0 0 0 9 10 1 0 0 0 0 1 4 1 0 0 0 0 9 11 2 0 0 0 0 6 5 1 0 0 0 0 10 12 2 0 0 0 0 5 7 2 0 0 0 0 12 13 1 0 0 0 0 5 2 1 0 0 0 0 13 14 2 0 0 0 0 2 3 1 1 0 0 0 14 15 1 0 0 0 0 1 8 1 1 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004525 > ALDRICH > 281093 > N-Benzoyl-L-threonine > 223.23 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005059 > ALDRICH > X406 > Xanthene-9-carboxylic acid , 98 % > 226.23 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.1397 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1397 -6.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -6.4164 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9394 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7000 -6.6622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1705 -6.0145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7000 -5.3668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -6.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -5.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -7.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -4.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -4.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -7.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 -7.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -8.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 2 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 1 0 0 0 4 12 1 6 0 0 0 1 13 1 1 0 0 0 5 14 1 6 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005176 > ALDRICH > A70909 > (+)-6-Aminopenicillanic acid > 216.26 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 4.9623 -7.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -7.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -7.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 -8.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 -7.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -6.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -6.3249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6109 -7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -7.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -7.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6113 -5.6238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 -4.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -4.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005207 > SIGMA > C9625 > L-Carnosine > 226.23 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 2.8400 -4.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -5.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -5.1049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -6.1382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1233 -5.9257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1954 -7.2580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -6.9606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6754 -6.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -9.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -9.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -10.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -9.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -7.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -8.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -8.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -5.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 -6.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 8 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 13 1 0 0 0 0 1 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 13 15 1 0 0 0 0 7 14 1 6 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 5 17 1 1 0 0 0 4 18 1 1 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005541 > SIGMA > B4639 > Biotin > 244.31 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.1882 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 0.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 2 1 0 11 10 1 0 12 9 1 0 13 12 1 0 14 13 2 0 13 15 1 0 8 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005618 > ALDRICH > 105171 > 5-Methoxy-2-methyl-3-indoleacetic acid > 219.24 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.3172 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -2.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 0.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -1.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 1.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 2.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 12 14 1 0 12 15 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005644 > SIGMA > A6251 > N-Acetyl-DL-tryptophan > 246.26 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 6.3849 -6.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8845 -7.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 -7.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -5.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -5.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -7.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -6.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -7.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -8.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -7.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -7.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -6.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -8.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -7.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -7.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -6.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 4 1 6 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005645 > ALDRICH > 434248 > L-Abrine > 218.25 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.8115 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -1.7656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -0.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.2732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 1.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 1.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 1 0 11 12 1 0 1 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005649 > FLUKA > 47570 > 5-Fluoro-DL-tryptophan > 222.22 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4530 -0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -1.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -0.0848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 1.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005650 > SIGMA > M4001 > 5-Methoxy-DL-tryptophan > 234.25 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.8064 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -2.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 -0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 0.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 1 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 14 1 0 3 15 1 0 12 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005652 > FLUKA > 69560 > 5-Methyl-DL-tryptophan > 218.25 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 3.3922 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 2.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 2.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -3.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 2.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 3.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 3.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 2.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8617 3.5939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005653 > SIGMA > F7626 > 6-Fluoro-DL-tryptophan > 222.22 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.5170 -0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 1.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 1.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 1 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 14 1 0 3 15 1 0 9 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005803 > ALDRICH > 860646 > 1-Methyl-DL-tryptophan > 218.25 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 9 11 1 0 7 12 1 0 8 13 1 0 10 14 1 0 4 15 1 0 15 16 1 0 15 17 2 0 4 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006846 > ALDRICH > 238813 > (+/-)-6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid > 250.29 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 8.6626 -4.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -5.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2337 -4.8976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8192 -5.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -6.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8194 -7.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -6.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 -4.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2324 -7.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -8.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -8.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -9.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -7.7712 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9915 -7.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -7.7738 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 6 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 11 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 10 M SDI 1 4 5.8900 -7.9000 5.5300 -8.1100 M SMT 1 NO2 M SBV 1 10 0.4100 -0.7100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007033 > SIGMA > N5501 > Nomega-Nitro-L-arginine > 219.2 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.9750 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.2711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3875 -4.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -3.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -4.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -8.8464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2097 -8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 -9.5585 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 6 0 0 0 10 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 10 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 12 M SDI 1 4 6.0700 -8.7000 6.4200 -8.5000 M SMT 1 NO2 M SBV 1 12 -0.4100 0.7200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007123 > Fluka > 74090 > 3-Nitro-L-tyrosine > 226.19 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 7.0078 -6.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -7.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -7.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -7.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -6.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -6.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -5.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -6.1411 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8708 -5.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -6.5522 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2945 -8.6163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5825 -9.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -9.0274 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0125 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -5.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 6 1 0 0 0 0 7 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 5 8 1 0 0 0 0 14 16 1 0 0 0 0 G 8 5 NO2 G 11 3 NO2 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 15 M SDI 1 4 5.2100 -6.0900 5.0000 -6.4500 M SMT 1 NO2 M SBV 1 15 0.7100 -0.4200 M SAL 2 3 11 12 13 M SBL 2 1 1 M SDI 2 4 6.0800 -8.3300 6.4900 -8.3300 M SMT 2 NO2 M SBV 2 1 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007227 > ALDRICH > 209562 > 2,4-Dinitrophenylacetic acid > 226.14 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0249 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 3.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -1.4995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1367 -3.5329 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.8273 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007349 > ALDRICH > 233439 > 4-Nitrohippuric acid > 224.17 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0897 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 0.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008048 > ALDRICH > 161918 > 2,2-Diphenylglycine > 227.26 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 -2.9527 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -2.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 2.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 6 1 0 0 0 16 1 1 0 0 0 5 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 1 0 0 5 7 2 0 0 0 3 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 18 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008126 > FLUKA > 50471 > Gly-Tyr > 238.24 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 1.2960 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -0.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 2.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 0.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 0.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 -0.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 2.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 -0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008129 > SALOR > R426997 > GLYCYLGLYCYLGLYCYLGLYCINE > 246.225 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.9728 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 4.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -2.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -2.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 -1.5167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 -4.5419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -4.5419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009724 > ALDRICH > 233072 > 4-(Trifluoromethyl)mandelic acid > 220.15 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 12 2 1 0 13 12 1 0 10 14 1 0 15 14 1 0 16 15 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009774 > ALDRICH > 235199 > 7-Methoxycoumarin-4-acetic acid > 234.2 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.5709 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 3.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 3.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 0.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 -1.4949 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5742 -3.5216 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.2592 -0.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009794 > ALDRICH > 233447 > N-(4-Nitrobenzoyl)-beta-alanine > 238.2 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.3203 -1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -0.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -1.6212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 1.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -0.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -0.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 1 0 6 8 2 0 7 9 1 0 7 10 2 0 8 11 1 0 11 12 1 0 13 1 1 0 14 13 1 0 15 14 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010413 > ALDRICH > 280194 > (Z)-[2-(Formamido)thiazol-4-yl](methoxyimino)acetic acid > 229.21 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 7.1877 -6.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6223 -6.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4731 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9092 -6.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7600 -6.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -7.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1877 -7.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 -6.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 -7.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -7.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -7.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6181 -7.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -6.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9133 -5.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -7.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 6 10 2 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 2 13 1 0 0 0 0 11 14 2 0 0 0 0 4 15 1 6 0 0 0 5 6 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 2 4 1 0 0 0 0 16 17 1 0 0 0 0 G 16 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 16 M SDI 1 4 3.7400 -7.3700 3.9500 -7.7200 M SMT 1 OCH3 M SBV 1 16 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010500 > ALDRICH > 284785 > Naproxen > 230.26 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3108 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 2.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 1.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -2.2676 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -1.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 1 5 1 0 6 10 1 0 4 7 2 0 4 8 1 0 7 9 1 0 8 10 2 0 11 12 1 0 6 12 1 0 6 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010632 > ALDRICH > 310417 > 4-(Bromomethyl)phenylacetic acid , 97 % > 229.07 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.0007 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 5 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010643 > ALDRICH > 301620 > 3-Bromo-2-(bromomethyl)propionic acid > 245.9 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -0.5163 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -1.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -0.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 1.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -1.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 5 1 0 7 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010826 > SIAL > 293024 > 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylic acid > 246.26 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.0680 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 2 0 6 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010854 > ALDRICH > 298557 > 7-(Carboxymethoxy)-4-methylcoumarin > 234.2 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 9.0333 -6.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -6.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -6.4264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6192 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -6.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -5.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -7.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -5.6014 0.0000 C 0 0 0 0 0 0