16 18 0 0 0 0 0 0 0 0 1 V2000 -1.7706 1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -1.5588 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 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 1 0 14 15 2 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001136 > ALDRICH > F1409 > Fluorene-9-carboxylic acid > 210.23 $$$$ 13 14 0 0 0 1 V2000 1.4966 -0.4966 0.0000 C 0 0 3 0 0 0 0 0 0 0.0828 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 1.5517 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 2.7759 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 1.9517 0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7793 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4483 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0.9828 1.9207 0.0000 O 0 0 0 0 0 0 0 0 0 3.3621 1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2034 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8517 1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7448 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1690 0.2897 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 2 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 3 4 1 0 0 0 11 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001289 > DiscoveryCPR > CPR1289 > 1-(4-CHLOROPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID > 196.632 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.7048 -0.3701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 1.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -1.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -1.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001324 > DiscoveryCPR > CPR1324 > 1-(4-CHLOROPHENYL)-1-CYCLOBUTANECARBOXYLIC ACID > 210.662 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5479 -2.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1237 -3.1347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5479 -3.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -3.1347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1237 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -3.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 -3.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5310 -3.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -3.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -3.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -4.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 6 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 2 10 1 6 0 0 0 11 10 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001327 > ALDRICH > 110108 > cis-Pinonic acid > 184.23 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.6809 -2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001372 > ALDRICH > 140201 > 1-Phenyl-1-cyclopentanecarboxylic acid > 190.24 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0620 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001379 > ALDRICH > 189944 > Cyclopentylphenylacetic acid > 204.26 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 7 9 1 0 3 7 1 6 4 10 1 1 6 11 1 1 12 10 1 0 13 12 1 0 13 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001483 > ALDRICH > M3000 > (-)-Menthyloxyacetic acid , 98 % > 214.3 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001741 > ALDRICH > 178683 > 1,2,3,4-Tetrahydro-2-naphthoic acid > 176.21 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.2375 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -0.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -0.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -1.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002591 > ALDRICH > 114286 > 4-Hydroxyphenylpyruvic acid > 180.16 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.3404 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -1.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.8786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9424 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 -1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 2 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002597 > FLUKA > 93852 > DL-m-Tyrosine > 181.19 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 6.3310 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -6.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7599 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -6.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -5.6953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 -5.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -5.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -6.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 7 2 0 0 0 0 2 6 1 6 0 0 0 2 5 1 1 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002598 > SIGMA > D9628 > 3,4-Dihydroxy-L-phenylalanine > 197.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -2.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 1 11 1 0 9 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002600 > DiscoveryCPR > CPR2600 > DL-4-FLUOROPHENYLALANINE > 183.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002601 > DiscoveryCPR > CPR2601 > DL-P-CHLOROPHENYLALANINE > 199.63 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002604 > ALDRICH > 158259 > O-Methyl-L-tyrosine > 195.22 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002606 > FLUKA > 93830 > L-Tyrosine > 181.19 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 5.0500 -3.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -3.4083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -3.4094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0162 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -3.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1230 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -4.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002609 > SIGMA > B5890 > S-tert-Butylmercapto-L-cysteine > 209.33 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.1525 -7.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -6.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1525 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -5.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -6.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -7.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -7.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -7.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -8.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -8.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 2 0 0 0 0 9 10 2 0 0 0 0 3 5 1 0 0 0 0 10 11 1 0 0 0 0 2 6 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002613 > ALDRICH > B19800 > S-Benzyl-L-cysteine > 211.28 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 5.6400 -7.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -6.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -5.7574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0525 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -5.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -5.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -7.9032 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6400 -8.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -7.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -8.4876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 6 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002621 > FLUKA > 64435 > L-Methionine sulfoximine > 180.23 $$$$ 13 12 0 0 1 0 0 0 0 0 1 V2000 8.4644 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1788 -6.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8933 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 -5.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6054 -6.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8933 -7.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 2 4 1 6 0 0 0 3 8 2 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002639 > SIGMA > A4021 > Nepsilon-Acetyl-L-lysine > 188.22 $$$$ 15 13 0 0 0 0 0 0 0 0 1 V2000 0.0214 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 0.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 2.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 2.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002641 > SIGMA > L9250 > Leu-Ala hydrate > 202.25 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.4680 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -3.0149 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 1.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 3.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002644 > DiscoveryCPR > CPR2644 > 2-(2-CHLOROPHENOXY)PROPIONIC ACID > 200.623 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7019 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -1.7647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 9 13 1 0 1 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002648 > DiscoveryCPR > CPR2648 > MECOPROP > 214.65 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.5803 0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 -0.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 13 15 2 0 0 0 14 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002664 > SIGMA > A3876 > N-Acetyl-D-phenylalanine > 207.23 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.5969 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002685 > ALDRICH > I6806 > Iodoacetic acid > 185.95 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7095 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.6436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 0 5 14 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 5 M SMT 1 ^Cbz M SBV 1 5 0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002691 > ALDRICH > C7206 > Z-Gly-OH > 209.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.4690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -0.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002692 > ALDRICH > 112003 > Hippuric acid > 179.17 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.4690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -2.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -2.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002695 > DiscoveryCPR > CPR2695 > 2-HYDROXYHIPPURIC ACID > 195.2 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.6494 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7165 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002730 > ALDRICH > 171476 > Undecanoic acid > 186.29 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002736 > ALDRICH > L556 > Dodecanoic acid > 200.32 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 2.6718 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -1.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 CH3(CH2)10CH^2 M SBV 1 3 -2.0837 7.8400 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002741 > SIGMA > T0502 > Tridecanoic acid > 214.34 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6173 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002765 > ALDRICH > I10457 > 3-Iodopropionic acid > 199.98 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.8252 -6.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -7.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -7.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -7.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -6.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 -6.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -6.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -6.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -6.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -5.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -7.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -8.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 G 12 4 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SMT 1 OMe M SBV 1 11 -0.7100 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002772 > ALDRICH > M23500 > 3-(2-Methoxyphenyl)propionic acid, 98% > 180.2 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.5645 -5.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -6.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -6.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -5.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -5.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 -5.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 -5.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1313 -5.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 -5.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1313 -4.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -5.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -6.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002774 > ALDRICH > 162345 > 3-(3,4-Dimethoxyphenyl)propionic acid > 210.23 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 6 12 1 0 0 0 5 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002776 > ALDRICH > 102601 > 3,4-Dihydroxyhydrocinnamic acid > 182.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3863 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 12 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002777 > ALDRICH > M23527 > 3-(4-Methoxyphenyl)propionic acid > 180.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0679 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002792 > ALDRICH > B13802 > 3-Benzoylpropionic acid > 178.18 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 9 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002793 > ALDRICH > 176478 > 3-(4-Fluorobenzoyl]propionic acid > 196.18 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.2653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 1.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002794 > ALDRICH > 439924 > 3-(4-Chlorobenzoyl)propionic acid > 212.63 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.0274 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 3.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -3.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 -2.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -3.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7690 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002795 > ALDRICH > M10603 > 3-(4-Methoxybenzoyl)propionic acid > 208.21 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1340 -0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 1.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 1 0 3 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 2 11 1 0 5 12 1 0 5 13 1 0 M RAD 1 6 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003167 > ALDRICH > 253324 > 3-Carboxy-PROXYL > 186.23 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1420 1.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -0.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003315 > ALDRICH > 152153 > 2-Formylphenoxyacetic acid > 180.16 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 5.9765 -5.8769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6954 -6.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -6.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -7.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5065 -5.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -7.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6898 -7.1061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2314 -4.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -5.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -8.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -5.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -7.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -7.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 1 5 1 1 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 1 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003864 > ALDRICH > 138622 > D-(-)-Quinic acid > 192.17 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.2583 1.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 0.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 2.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003927 > ALDRICH > 255416 > 1-Naphthoxyacetic acid > 202.21 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7819 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004046 > ALDRICH > 317918 > 1-Naphthylacetic acid > 186.21 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.0158 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -0.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 3 8 2 0 4 1 2 0 4 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 6 9 1 0 3 10 1 0 5 6 2 0 9 10 2 0 11 4 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004066 > ALDRICH > N3405 > 2-Naphthoxyacetic acid > 202.21 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4953 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 12 11 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004126 > ALDRICH > N4002 > 2-Naphthaleneacetic acid > 186.21 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.0981 -1.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -1.0476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -2.6914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -3.4258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -3.4258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 2.7184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 3.4258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 1.7819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 1.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -2.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004171 > ALDRICH > 164194 > Perfluorobutyric acid > 214.04 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4777 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 4.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 -4.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004187 > ALDRICH > 120693 > alpha-Methyl-DL-tyrosine > 195.22 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3415 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 2.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -2.9057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004192 > ALDRICH > 197777 > 2-(p-Chlorophenoxy)-2-methylpropionic acid > 214.65 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 6 12 1 0 8 13 1 0 13 14 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 0.0000 0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004203 > ALDRICH > 144630 > alpha-Cyano-3-hydroxycinnamic acid > 189.17 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.0464 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 0.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 3 5 1 0 2 6 1 0 7 11 2 0 5 8 2 0 5 9 1 0 9 10 2 0 8 11 1 0 7 12 1 0 7 10 1 0 1 13 1 0 13 14 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -13.3728 7.7630 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004204 > ALDRICH > 145505 > alpha-Cyano-4-hydroxycinnamic acid > 189.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.1898 0.7748 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 0.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -0.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004206 > ALDRICH > B75859 > alpha-Bromophenylacetic acid > 215.04 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2842 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004210 > ALDRICH > 251003 > 2-Bromo-3-methylbutyric acid > 181.03 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004217 > ALDRICH > 265136 > 2-Bromovaleric acid > 181.03 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.3028 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -3.2995 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004218 > ALDRICH > 242837 > 2-Bromohexanoic acid > 195.05 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.4690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -2.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004228 > ALDRICH > 223875 > alpha-Hydroxyhippuric acid > 195.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.6045 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -7.3905 6.6086 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004229 > SIGMA > M2626 > (+/-)-m-Methoxymandelic acid > 182.17 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.4619 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -7.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -5.3909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8885 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -8.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -4.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -5.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -7.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 9 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004230 > Sigma > h3139 > 3-Hydroxy-4-methoxymandelic acid > 198.173 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.1217 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 4.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 -1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 2.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -4.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004231 > ALDRICH > 151610 > DL-3,4-Dihydroxymandelic acid > 184.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.3440 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -2.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -3.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004233 > ALDRICH > 296880 > 4-Methoxymandelic acid > 182.17 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.4619 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -7.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -5.3909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8885 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -8.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -4.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -5.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -7.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004235 > SIGMA > 55600 > DL-4-Hydroxy-3-methoxymandelic acid > 198.17 $$$$ 13 12 0 0 1 0 0 0 0 0 1 V2000 3.0542 -5.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -5.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1917 -5.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9042 -5.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6167 -5.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3292 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -5.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 1 0 0 0 4 5 1 0 0 0 0 5 10 1 1 0 0 0 2 3 1 0 0 0 0 6 11 1 1 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 1 2 1 0 0 0 0 7 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004240 > SIAL > G1951 > D-Gluconic acid solution > 196.16 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.3059 -5.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0479 -5.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -5.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -5.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 -4.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -6.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -5.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7498 -5.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -7.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 -7.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -7.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -7.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -8.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004249 > ALDRICH > 253030 > (R)-(-)-alpha-Acetylmandelic acid > 194.18 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004251 > ALDRICH > D204307 > Diphenylacetic acid > 212.24 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.5446 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 3.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 4.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 4.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -3.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -3.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004254 > ALDRICH > 247901 > 3-Methyl-2-phenylvaleric acid, mixture of erythro and threo > 192.25 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 7 9 1 1 5 10 1 0 4 11 1 0 8 12 1 1 8 14 1 0 13 14 2 0 14 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004266 > SIGMA > D2384 > DL-threo-beta-(3,4-Dihydroxyphenyl)serine > 213.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -6.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -6.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -7.4469 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 7 8 2 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 3 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 7 1 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004271 > FLUKA > 47300 > o-Fluoro-DL-phenylalanine > 183.18 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -1.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -1.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 2 0 2 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 12 14 1 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004272 > FLUKA > 91960 > 6-Hydroxy-DL-DOPA > 213.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 1 11 1 0 10 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004273 > FLUKA > 47310 > m-Fluoro-DL-phenylalanine > 183.18 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.5572 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 0.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -0.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 6 10 1 0 7 11 1 0 2 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004277 > SIGMA > T0377 > Tricine > 179.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.4254 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 1.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -1.2721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 3 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004298 > DiscoveryCPR > CPR4298 > 2-CHLOROPHENOXYACETIC ACID, 98+% > 186.593 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3495 2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 2.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 1.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 2.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -2.4495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 1 4 1 0 3 5 1 0 6 11 1 0 1 7 2 0 6 8 1 0 5 9 2 0 5 10 1 0 10 11 2 0 9 12 1 0 6 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004305 > FLUKA > 25890 > 4-Chlorophenoxyacetic acid > 186.59 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.4739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 3 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004306 > ALDRICH > 261866 > 4-Chloro-2-methylphenoxyacetic acid > 200.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -0.2050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004314 > ALDRICH > 260061 > 2-Bromophenylacetic acid > 215.04 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.2676 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 5 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004318 > ALDRICH > 259233 > 2,4-Dichlorophenylacetic acid > 205.04 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.2050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.2050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 1 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004319 > ALDRICH > 24660 > 2-Chloro-6-fluorophenylacetic acid > 188.58 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.9011 0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 2.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 2.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -2.1385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -2.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 1.2433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004320 > ALDRICH > 259241 > 2,6-Dichlorophenylacetic acid > 205.04 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.8605 0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004322 > ALDRICH > D135801 > (2,5-Dimethoxyphenyl)acetic acid > 196.2 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.6373 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 2.3169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 2.9235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.5642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -2.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004327 > ALDRICH > 235296 > 2-(Trifluoromethyl)phenylacetic acid > 204.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3723 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -1.8306 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 1 4 1 0 3 5 2 0 5 6 1 0 1 7 1 0 8 9 2 0 3 9 1 0 8 10 1 0 6 10 2 0 11 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004330 > ALDRICH > 288861 > 3-Bromophenylacetic acid > 215.04 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3356 3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -0.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -3.4247 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 -1.4480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004333 > ALDRICH > 280003 > 3,4-Dichlorophenylacetic acid, 98% > 205.04 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.7556 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -8.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 5 13 1 0 0 0 0 4 6 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004335 > ALDRICH > D135909 > 3,4-Dimethoxyphenylacetic acid > 196.2 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.7556 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -8.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5792 -7.8833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -9.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -8.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 11 13 1 0 0 0 0 4 6 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004339 > ALDRICH > 193356 > 3-(Trifluoromethyl)phenylacetic acid > 204.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.2676 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004342 > ALDRICH > 138673 > 4-Bromophenylacetic acid > 215.04 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.9852 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -1.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004346 > ALDRICH > 128112 > 4-Ethoxyphenylacetic acid > 180.2 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0012 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 5 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004349 > ALDRICH > 224529 > 3-Chloro-4-hydroxyphenylacetic acid > 186.59 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5681 -7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -7.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 -5.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -7.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -7.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 5 13 1 0 0 0 0 4 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004350 > FLUKA > 53620 > Homovanillic acid > 182.17 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -3.9651 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -2.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 0.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 -3.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 3.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004351 > ALDRICH > 196487 > 4-Biphenylacetic acid > 212.24 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.5681 -7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -7.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 -5.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -8.5084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9750 -8.9208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -8.9167 0.0000 F 0 0 0 0 0 0 0 0