6 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001287 > ALDRICH > C116602 > Cyclopropanecarboxylic acid > 86.09 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.1515 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -2.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 -2.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -1.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001288 > ALDRICH > 160075 > 1-Phenyl-1-cyclopropanecarboxylic acid > 162.19 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.5148 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001290 > DiscoveryCPR > CPR1290 > 1-Methylcyclopropanecarboxylic acid > 100.12 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3033 -0.7993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8247 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 0.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -0.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -1.3207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1762 -1.4546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -1.9157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001291 > ALDRICH > 209767 > 2,2-Dichloro-1-methyl-cyclopropanecarboxylic acid > 169.01 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0545 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -0.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 0.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 3 1 0 1 4 1 1 2 5 1 6 5 6 1 0 5 7 2 0 4 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001292 > ALDRICH > P22354 > trans-2-Phenylcyclopropane-1-carboxylic acid > 162.19 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.0083 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -1.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 0.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001293 > ALDRICH > 209759 > 2-Methylcyclopropanecarboxylic acid > 100.12 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.5324 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 1.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -0.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001323 > ALDRICH > C95609 > Cyclobutanecarboxylic acid > 100.12 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.2739 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -3.2177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4252 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9430 -3.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001351 > ALDRICH > 324884 > 1-Benzocyclobutenecarboxylic acid > 148.16 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8847 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001371 > ALDRICH > C112003 > Cyclopentanecarboxylic acid > 114.14 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.1018 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.5499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 6 8 1 0 7 9 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001381 > ALDRICH > A48105 > Cycloleucine > 129.16 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3230 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 1 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001387 > ALDRICH > 125490 > Cyclopentylacetic acid > 128.17 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8847 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001396 > ALDRICH > 328324 > 1-Cyclopentene-1-carboxylic acid > 112.13 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.0690 1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001400 > ALDRICH > C112852 > 2-Cyclopentene-1-acetic acid > 126.15 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001461 > ALDRICH > 101834 > Cyclohexanecarboxylic acid > 128.17 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6023 1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 2.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 2.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001463 > ALDRICH > 142824 > 1-Methyl-1-cyclohexanecarboxylic acid > 142.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0244 1.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -1.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 1 3 2 0 2 4 1 0 2 5 1 0 1 6 1 0 4 7 1 0 5 8 1 0 9 11 1 0 8 10 1 0 10 11 1 6 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001466 > ALDRICH > 857653 > trans-4-(Aminomethyl)cyclohexanecarboxylic acid > 157.21 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2264 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 7 8 1 0 6 9 1 0 8 10 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001487 > DiscoveryCPR > CPR1487 > 1-AMINOCYCLOHEXANECARBOXYLIC ACID > 143.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1940 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -1.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001518 > ALDRICH > C104507 > Cyclohexaneacetic acid > 142.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001527 > ALDRICH > 161470 > 3-Cyclohexanepropionic acid > 156.22 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.1089 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001529 > ALDRICH > 127612 > Cyclohexanebutyric acid > 170.25 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0650 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001545 > ALDRICH > 328367 > 1-Cyclohexene-1-carboxylic acid > 126.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2908 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 -2.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -3.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002575 > ALDRICH > B13055 > Phenylglyoxylic acid > 150.13 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 3 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002585 > ALDRICH > 107360 > Pyruvic acid > 88.06 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002587 > ALDRICH > 238341 > Bromopyruvic acid > 166.96 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.5340 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -2.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 3.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002589 > ALDRICH > 286958 > Phenylpyruvic acid > 164.16 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 6.3358 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -6.5271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3358 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -5.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -5.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -6.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -7.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002612 > SIGMA > M6626 > S-Methyl-L-cysteine > 135.18 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 2.2105 -6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -5.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6395 -6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -5.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -5.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -7.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -5.9260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9127 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002617 > FLUKA > 61820 > L-Leucine > 131.17 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002618 > DiscoveryCPR > CPR2618 > DL-HOMOSERINE > 119.1 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.8676 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 3.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.5445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 3.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002620 > FLUKA > 64430 > DL-Methionine sulfoxide > 165.21 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.3500 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -5.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7789 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -5.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -4.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 -7.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -6.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002622 > FLUKA > 64330 > D-Methionine > 149.21 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 5.0185 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -4.9274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4474 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -4.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -4.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -6.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -5.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002626 > SIGMA > E1260 > L-Ethionine > 163.24 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.6400 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -6.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -6.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0525 -5.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -5.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -6.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002627 > ALDRICH > 285013 > (S)-(-)-2-Amino-4-pentenoic acid > 115.13 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 3.0541 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -6.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9120 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 -6.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -5.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -7.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -7.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -6.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 6 0 0 0 5 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002632 > ALDRICH > 858269 > L-Glutamic acid 5-methyl ester > 161.16 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 6.6812 -6.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 -6.1468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1101 -6.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 -6.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3622 -5.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -7.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -6.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -6.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -6.1468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -6.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -6.1468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -7.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002635 > DiscoveryCPR > CPR2635 > L-ARGININE > 174.2 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.2328 0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -2.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -0.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002643 > ALDRICH > 197149 > 2-Phenoxypropionic acid > 166.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.1940 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -2.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002650 > ALDRICH > P31701 > (+/-)-2-Phenylpropionic acid , 97 % > 150.17 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6535 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002651 > ALDRICH > 155721 > Methacrylic acid > 86.09 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 9 11 2 0 9 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002652 > ALDRICH > M35606 > alpha-Methylcinnamic acid > 162.19 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 6.0699 -3.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 -3.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 -4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 -3.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 -2.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 -3.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -2.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -2.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002655 > ALDRICH > 264776 > trans-2-Methyl-2-pentenoic acid > 114.14 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6073 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -0.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002667 > ALDRICH > P20955 > 2-Phenylbutyric acid > 164.2 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0040 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002669 > ALDRICH > 193070 > 2-Methylbutyric acid > 102.13 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002670 > ALDRICH > 109959 > 2-Ethylbutyric acid > 116.16 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002671 > ALDRICH > 109878 > 2-Methylvaleric acid > 116.16 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 2.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 2.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002672 > sigma > P6273 > 2-Propylpentanoic acid > 144.21 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002674 > ALDRICH > 338273 > 2-Methylhexanoic acid > 130.18 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.3034 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -2.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -2.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -3.1187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8411 -2.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 -3.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 -2.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002675 > ALDRICH > 538701 > 2-Ethylhexanoic acid > 144.21 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4829 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 5 6 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 CN M SBV 1 4 -3.0456 4.5210 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002677 > ALDRICH > 239976 > Cyanoacetic acid > 85.06 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002678 > ALDRICH > 259357 > Bromoacetic acid > 138.95 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002689 > ALDRICH > H51507 > N-(4-Hydroxyphenyl)glycine > 167.16 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.8201 -1.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002690 > ALDRICH > 134538 > Boc-Gly-OH > 175.18 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.9809 0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 2.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 -0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 -2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002697 > ALDRICH > M35800 > 4-Methylcinnamic acid, predominantly trans > 162.19 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 7.1733 -2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 -2.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 -3.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -3.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -3.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 -3.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 -3.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -3.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -4.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 8 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002699 > ALDRICH > 128422 > mono-Ethyl fumarate > 144.13 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.8236 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002701 > ALDRICH > 113018 > Crotonic acid > 86.09 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1401 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002703 > ALDRICH > 240109 > Sorbic acid > 112.13 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 1 5 1 0 1 6 1 0 5 7 1 0 3 8 1 0 3 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002704 > ALDRICH > 259276 > 2-Pentenoic acid > 100.12 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002705 > ALDRICH > 193089 > trans-2-Hexenoic acid > 114.14 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.1012 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9660 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002706 > ALDRICH > O5209 > 2-Octenoic acid > 142.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2978 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002715 > ALDRICH > B88403 > 3,3-Dimethylbutyric acid > 116.16 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.5340 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 3.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 3.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -3.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002725 > ALDRICH > 116807 > 3-Phenylbutyric acid > 164.2 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002726 > SIAL > 129542 > Isovaleric acid > 102.13 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.4964 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 1.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -2.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9660 -1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002728 > ALDRICH > 303429 > Citronellic acid > 170.25 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6534 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002729 > ALDRICH > 222453 > 3-Methylvaleric acid > 116.16 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002756 > SIAL > 402907 > PROPIONIC ACID > 74.08 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002763 > ALDRICH > 101281 > 3-Bromopropionic acid > 152.97 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.2137 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -1.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002764 > ALDRICH > 132691 > 3-Chloropropionic acid > 108.52 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.2162 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002769 > ALDRICH > P16001 > 3-Phenoxypropionic acid > 166.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.0304 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 -3.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002771 > ALDRICH > 135232 > Hydrocinnamic acid > 150.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7847 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002778 > ALDRICH > H52406 > 3-(4-Hydroxyphenyl)propionic acid > 166.17 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002782 > ALDRICH > 134716 > 3-Butenoic acid > 86.09 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.2329 1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -1.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002783 > ALDRICH > 155322 > trans-Styrylacetic acid > 162.19 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.0885 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -3.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4364 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 -4.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -4.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -3.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -3.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 4 2 0 0 0 0 4 10 1 0 0 0 0 1 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002786 > ALDRICH > 193097 > trans-3-Hexenoic acid > 114.14 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.4799 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 -0.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 3.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 0.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 3.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002787 > Riedel > 45418 > Daminozide > 160.17 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.2509 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 1 7 2 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 ^OCH3 M SBV 1 7 -5.6570 5.7399 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002788 > FLUKA > 14193 > mono-Methyl hydrogen succinate , 95 % > 132.11 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -0.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -0.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 2 0 3 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002796 > ALDRICH > L2009 > Levulinic acid > 116.12 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002797 > SIGMA > D1415 > 4,6-Dioxoheptanoic acid > 158.15 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 5 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002803 > ALDRICH > 277827 > 4-Methylvaleric acid > 116.16 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002814 > ALDRICH > B103500 > Butyric acid > 88.11 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002817 > ALDRICH > 258083 > 4-Bromobutyric acid > 167 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.8632 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 -0.3549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002818 > ALDRICH > C29835 > 4-Chlorobutyric acid > 122.55 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.1640 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -5.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -5.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -6.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -7.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -7.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -6.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 -7.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -7.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0143 -7.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003257 > ALDRICH > F20807 > 3-(2-Furyl)acrylic acid > 138.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.2293 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -1.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004152 > ALDRICH > C98500 > Cycloheptanecarboxylic acid > 142.2 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004164 > ALDRICH > K401 > 2-Ketobutyric acid > 102.09 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0869 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004168 > ALDRICH > 306851 > 2-Bromo-2-methylpropionic acid > 167 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.5596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.5635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 0.8644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004170 > ALDRICH > 245917 > Pentafluoropropionic acid > 164.03 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004176 > ALDRICH > C34200 > Chlorodifluoroacetic acid > 130.48 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CCl3 M SBV 1 3 -4.0800 3.2779 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004177 > ALDRICH > 116114 > Trichloroacetic acid > 163.39 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6535 -0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -2.3113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.3117 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 3.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004178 > ALDRICH > 252107 > 2,2-Dichloropropionic acid > 142.97 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004183 > ALDRICH > 138436 > 2-Ethyl-2-hydroxybutyric acid > 132.16 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3695 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -0.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 0.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004191 > SIGMA > M2383 > alpha-(Methylamino)isobutyric acid > 117.15 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6535 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004194 > ALDRICH > T71803 > Pivalic acid > 102.13 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 3.2995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004195 > ALDRICH > C68539 > 3-Chloro-2,2-dimethylpropionic acid > 136.58 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.6535 0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 3.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 3.9611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -3.9612 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004198 > ALDRICH > 185140 > 3,3'-Dichloropivalic acid > 171.02 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 1.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004199 > ALDRICH > 106615 > 2,2-Bis(hydroxymethyl)propionic acid > 134.13 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004200 > ALDRICH > D152609 > 2,2-Dimethylbutyric acid > 116.16 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.6535 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -3.2995 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004211 > ALDRICH > 241199 > 2-Bromopropionic acid > 152.97 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004216 > ALDRICH > 147877 > 2-Bromobutyric acid > 167 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004220 > ALDRICH > 142859 > Difluoroacetic acid > 96.03 $$$$ 46 53 0 0 0 0 0 0 0 0 1 V2000 -5.9475 3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 1.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 1.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -3.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 2.8149 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -1.6850 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 4.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 4.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -6.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 -3.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 6.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 7.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 6.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 6 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 22 1 1 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 29 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004221 > DiscoveryCPR > CPR4221 > ALPHA-FLUOROPHENYLACETIC ACID > 154.139 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.2598 0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -2.3611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004222 > ALDRICH > 163848 > alpha-Fluorocinnamic acid > 166.15 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 6.4354 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -6.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -5.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -6.7923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1399 -6.4199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -7.5402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 3 2 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004223 > ALDRICH > D54702 > Dichloroacetic acid > 128.94 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.6535 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -3.2994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004224 > ALDRICH > 109274 > 2-Chloropropionic acid > 108.52 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0039 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004242 > ALDRICH > 219835 > 2-Hydroxy-3-methylbutyric acid > 118.13 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.5356 -5.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -6.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2460 -5.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -6.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -5.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -7.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -7.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -7.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -8.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -8.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -9.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -6.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004244 > DiscoveryCPR > CPR4244 > L-(-)-3-PHENYLLACTIC ACID > 166.17 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004246 > ALDRICH > 219819 > 2-Hydroxyisocaproic acid > 132.16 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 6.7731 -5.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -5.8836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7731 -4.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -6.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3903 -6.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 -7.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7288 -7.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7288 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -8.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -5.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 1 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004250 > ALDRICH > 248967 > (R)-(-)-alpha-Methoxyphenylacetic acid > 166.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004255 > ALDRICH > T89206 > Tropic acid > 166.17 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.3194 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 0.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -0.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 2 5 2 0 1 6 2 0 4 7 2 0 2 8 1 0 4 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004257 > ALDRICH > A1401 > 2-Acetamidoacrylic acid > 129.11 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004259 > ALDRICH > 212970 > 2-(Bromomethyl)acrylic acid > 164.99 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.8477 -6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -5.6935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8477 -4.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -4.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -4.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -5.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -7.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 -7.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -7.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -7.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -8.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 1 0 0 0 7 1 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004262 > ALDRICH > 215333 > 4-Hydroxy-D-phenylglycine > 167.16 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 0 1 9 1 0 6 9 1 0 7 9 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 5 M SMT 1 F3^C M SBV 1 5 0.7145 -0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004263 > ALDRICH > 307556 > 3,3,3-Trifluoro-DL-alanine > 143.06 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -7.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004265 > ALDRICH > 269115 > D-tert-Leucine > 131.17 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004267 > SIGMA > V0375 > DL-Valine > 117.15 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 6 0 0 3 9 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004268 > ALDRICH > 298689 > DL-Isoleucine > 131.17 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004269 > Sigma > S4250 > D-Serine > 105.09 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -6.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -6.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 7 8 2 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 3 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004270 > FLUKA > 78030 > D-Phenylalanine > 165.19 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.8441 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004275 > ALDRICH > A16300 > N-Acetylglycine > 117.1 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.0372 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 -1.0371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 0.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 1.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 0.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -0.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 7 1 0 1 4 1 0 3 5 2 0 1 6 1 0 4 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004278 > ALDRICH > G11608 > Guanidineacetic acid > 117.11 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004279 > ALDRICH > 131776 > Sarcosine > 89.09 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.7105 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -0.3925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 1.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 4 5 1 0 2 5 1 0 4 6 2 0 1 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004282 > ALDRICH > 291196 > Creatine > 131