22 22 0 0 0 0 0 0 0 0 1 V2000 -2.8304 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 1 4 1 0 2 5 2 0 6 9 2 0 6 7 1 0 8 12 1 0 9 11 1 0 5 10 1 0 8 11 2 0 10 12 2 0 7 13 2 0 7 14 1 0 3 15 1 0 4 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 16 20 1 0 9 21 1 0 10 22 1 0 15 20 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001551 > SIGMA > R2625 > Retinoic acid > 300.44 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 5.6687 -6.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -6.1536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0976 -6.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -5.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -6.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 -7.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -6.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -6.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -6.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -6.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -6.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -7.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 -3.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -3.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -4.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -4.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 6 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 3 2 1 0 0 0 0 17 18 2 0 0 0 0 3 5 1 0 0 0 0 18 19 1 0 0 0 0 3 6 2 0 0 0 0 19 20 2 0 0 0 0 20 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001763 > DiscoveryCPR > CPR1763 > Nalpha-Benzoyl-L-arginine > 278.31 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.3308 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -1.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 5.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 -1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -5.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.9446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 -1.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002390 > SIGMA > C1878 > N-Chloroacetyl-L-tyrosine > 257.67 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 0.8000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -5.1167 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 2 6 1 1 0 0 0 7 1 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002602 > FLUKA > 58032 > 4-Iodo-L-phenylalanine > 291.09 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -8.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -7.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -6.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -7.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -8.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 15 16 2 0 0 0 0 4 5 2 0 0 0 0 16 17 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 1 7 2 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002605 > FLUKA > 14010 > O-Benzyl-L-tyrosine > 271.31 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 8.4644 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1788 -6.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8933 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 -5.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6054 -6.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8933 -7.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -6.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -7.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -7.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -7.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 2 4 1 6 0 0 0 3 8 2 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002638 > FLUKA > 96840 > H-Lys(Z)-OH > 280.32 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 2.2083 -2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.7427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -3.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -1.8428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -5.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 0.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -5.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 5.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 5.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 0.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9583 -3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 5.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 1.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 9 7 1 1 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 12 8 1 1 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002642 > SIGMA > A5510 > N-Acetyl-Ala-Ala-Ala > 273.29 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7075 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -0.0187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 0.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -2.4538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -1.6546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 1 6 1 0 2 7 1 0 8 4 2 0 8 5 1 0 5 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 8 14 1 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002646 > FLUKA > 91350 > 2-(2,4,5-Trichlorophenoxy)propionic acid > 269.51 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 -0.7145 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 2 0 3 7 1 1 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 1 2 0 7 18 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 13 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 13 M SMT 1 Boc M SBV 1 13 0.0000 0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002663 > ALDRICH > 134562 > Boc-Phe-OH > 265.3 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 4.5315 -6.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -5.8130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9604 -6.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -5.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 -7.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -4.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -6.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -4.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 -3.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -3.7800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0330 -4.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -4.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -2.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -2.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 2 4 1 6 0 0 0 3 5 2 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 6 0 0 0 3 20 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002724 > SIGMA > A5139 > Asp-Phe methyl ester > 294.3 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.1824 0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 2.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -2.1399 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002732 > ALDRICH > 165816 > 11-Bromoundecanoic acid > 265.19 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -3.8362 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8130 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8130 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8130 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002733 > ALDRICH > 160792 > 11-Phenoxyundecanoic acid > 278.39 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 6.1720 1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 2.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1619 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 1.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002734 > SIGMA > V1131 > trans-Vaccenic acid > 282.46 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 3.5600 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.8221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002738 > ALDRICH > 200999 > 12-Bromododecanoic acid > 279.21 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.9839 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 3 M SMT 1 CH3(CH2)13CH^2 M SBV 1 3 -6.0270 4.6850 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002747 > ALDRICH > 258725 > Palmitic acid > 256.42 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -3.2511 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5501 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7536 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7536 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6172 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7537 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6172 -0.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002750 > ALDRICH > 177490 > 16-Hydroxyhexadecanoic acid > 272.42 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 3.3838 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 CH3(CH2)14CH^2 M SBV 1 3 -0.6597 8.4566 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002751 > SIGMA > H3500 > Heptadecanoic acid > 270.45 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.6959 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 2 19 20 M SBL 1 1 3 M SMT 1 CH3(CH2)15CH^2 M SBV 1 3 -2.9518 3.1382 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002752 > ALDRICH > 175366 > Stearic acid > 284.48 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 3.7398 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 3 19 20 21 M SBL 1 1 3 M SMT 1 CH3(CH2)16CH^2 M SBV 1 3 0.0523 8.7649 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002754 > SIGMA > N5252 > Nonadecanoic acid > 298.5 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 2.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 2.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -2.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 5 11 1 0 5 6 2 0 3 7 1 0 3 8 2 0 4 9 2 0 4 10 1 0 2 11 1 0 12 17 1 0 13 16 2 0 5 14 1 0 9 15 1 0 8 16 1 0 10 17 2 0 7 18 2 0 13 19 1 0 12 20 1 0 1 21 1 0 12 15 2 0 13 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002800 > ALDRICH > B47707 > 4,4-Bis(4-hydroxyphenyl)valeric acid > 286.32 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 1.1036 3.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 5.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 1.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 5.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 3.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -5.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003879 > SIGMA > G7754 > L-Glutamic acid gamma-(alpha-naphthylamide) > 272.3 $$$$ 22 25 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 6 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 16 17 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 20 22 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004141 > ALDRICH > 257354 > 1-Pyrenebutyric acid > 288.34 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.4417 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 0.9516 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 -2.3005 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -3.2964 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 3.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004167 > ALDRICH > T48208 > Tribromoacetic acid > 296.74 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.2204 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004185 > ALDRICH > T81205 > Triphenylacetic acid > 288.34 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.0013 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -1.4482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -1.4426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 5 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 5 16 1 0 14 17 1 0 9 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004248 > ALDRICH > 100870 > Bis(4-chlorophenyl)acetic acid > 281.13 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 4 13 1 0 1 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004301 > Sigma > T5785 > 2,4,5-Trichlorophenoxyacetic acid > 255.48 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -4.6441 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 9 18 2 0 0 0 16 19 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004423 > ALDRICH > 299529 > Z-6-Aminohexanoic acid > 265.3 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.0192 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 8 10 2 0 1 11 1 0 11 12 2 0 11 13 1 0 12 14 1 0 12 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 CH3(CH2)4CH^2 M SBV 1 14 0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004437 > Fluka > 76171 > Palmitoleic acid > 254.41 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 4.6279 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 6 1 0 0 0 21 4 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004592 > ALDRICH > 219967 > 12-Hydroxyoctadecanoic acid > 300.48 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.6674 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -1.3038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 1.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 0.1887 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 1 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005637 > ALDRICH > B68720 > 5-Bromoindole-3-acetic acid > 254.08 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.9849 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -1.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -0.1654 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -0.3205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 1.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 1.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 13 15 2 0 13 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005648 > ALDRICH > B82707 > 5-Bromo-DL-tryptophan > 283.12 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 4.3440 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -7.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7730 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 -7.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -6.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 -5.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -5.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0433 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0433 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -8.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -7.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -7.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -6.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 17 1 1 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008035 > ALDRICH > C6404 > Z-Asn-OH > 266.25 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 3.8387 -4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -3.8316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2677 -4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 -3.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -3.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 -1.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -1.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 -1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8236 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 -1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8236 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -5.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -3.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -3.8316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -5.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 17 1 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 18 20 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008043 > ALDRICH > 162647 > Z-Gln-OH > 280.28 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 3.1355 -4.2566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8500 -3.8441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5645 -4.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 -3.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -3.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -1.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -1.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -5.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -5.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -3.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008922 > ALDRICH > 293520 > Z-Val-OH > 251.28 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.3102 -7.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -7.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -8.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -6.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -6.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -6.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -5.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -5.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 -8.1901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0069 -8.9105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -8.6054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -7.4697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 -8.1860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0482 -8.9063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1806 -8.5998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -7.4655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 1 5 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 11 1 CF3 G 15 2 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 11 12 13 14 M SBL 1 1 4 M SDI 1 4 4.7200 -7.8700 4.9200 -8.2200 M SMT 1 CF3 M SBV 1 4 0.7200 0.4100 M SAL 2 4 15 16 17 18 M SBL 2 1 5 M SDI 2 4 7.1100 -8.2200 7.3200 -7.8600 M SMT 2 CF3 M SBV 2 5 -0.7200 0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009908 > ALDRICH > 263419 > 3,5-Bis(trifluoromethyl)phenylacetic acid > 272.14 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.7264 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.3298 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -0.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 4 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 Ph M SBV 1 7 -4.9834 5.7733 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 1 14 M SMT 2 ^Ph M SBV 2 14 -5.3959 5.7733 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011552 > ALDRICH > 293571 > 2-Ethylthio-2,2-diphenylacetic acid > 272.36 $$$$ 17 15 0 0 1 0 0 0 0 0 1 V2000 5.5088 -5.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -5.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -5.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5110 -6.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -4.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -5.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -5.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 -5.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -5.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -5.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -6.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -5.8292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.3458 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -5.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -5.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 3 1 0 0 0 0 2 1 2 0 0 0 0 13 14 1 0 0 0 0 3 6 1 0 0 0 0 14 15 1 0 0 0 0 4 1 1 0 0 0 0 14 16 2 0 0 0 0 3 5 1 6 0 0 0 14 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012618 > SIGMA > C9758 > L-Canavanine sulfate salt > 274.25 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -5.2458 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 -0.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.5792 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014335 > FLUKA > 16860 > 2-Bromodecanoic acid > 251.16 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 5.1294 -0.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 -2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 -0.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 -1.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014343 > SIGMA > H7021 > 2-Hydroxyhexadecanoic acid > 272.42 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.5870 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -2.2999 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 0.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014359 > ALDRICH > 514993 > 4-Iodophenoxyacetic acid > 278.04 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -6.8495 -0.3299 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4394 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014388 > ALDRICH > 541397 > 10-Bromodecanoic acid > 251.16 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -4.1715 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 -1.8899 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -1.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016563 > ALDRICH > 546291 > 3-(4-Bromobenzoyl)propionic acid > 257.08 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.1187 -0.9823 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 0.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 0.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016819 > DiscoveryCPR > CPS6819 > (2-BROMO-4,5-DIMETHOXY-PHENYL)-ACETIC ACID > 275.101 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 1.9091 1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 3.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 0.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.5471 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -3.7877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9020 -0.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 -0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 1.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -1.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00017017 > ALDRICH > 345997 > 4,5-Dimethoxy-2-nitrocinnamic acid > 253.21 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.4567 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 -4.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 -2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -3.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 -2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -2.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 -2.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.9435 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 -4.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 -4.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 4 15 1 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 G 15 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.5200 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00017596 > ALDRICH > 345962 > trans-5-Bromo-2-methoxycinnamic acid > 257.08 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.2654 -0.2099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 0.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -1.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 1.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 0.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -0.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 19 4 1 1 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020392 > SIGMA > T1286 > Nepsilon-p-Tosyl-L-lysine > 300.37 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 1.4697 1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 0.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 1.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -0.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020398 > SIGMA > T5129 > Tyr-Ala > 252.27 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 4.6970 -7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -7.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1260 -7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8405 -7.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -6.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -5.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -5.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 -5.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -5.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 -5.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 -4.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -8.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -7.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -6.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -6.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -6.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -7.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 1 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020418 > ALDRICH > 359807 > Z-Phe-OH > 299.32 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.0848 1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -0.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -1.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020833 > SIGMA > P6258 > Phe-Pro > 262.3 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -2.9370 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 1.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 2.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 8 M SMT 1 CH2(CH2)9CH3 M SBV 1 8 -1.8128 3.9455 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021749 > FLUKA > 61739 > N-Lauroylsarcosine > 271.4 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.2949 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -0.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 0.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 1.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -1.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022369 > SIGMA > G5504 > Gly-His-Gly > 269.26 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -1.1080 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -0.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 1.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 18 9 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 19 21 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022750 > SIGMA > B0626 > 5-Benzyloxyindole-3-acetic acid > 281.31 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.0450 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 1.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -1.8399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 0.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -0.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00026044 > SIGMA > B1754 > N-Benzoyl-DL-methionine > 253.32 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 1.0347 1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 1.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -0.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00026454 > SIGMA > P5001 > Phe-Val > 264.32 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 5.4667 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -6.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -7.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7667 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -5.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -8.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -7.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4792 -7.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -8.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 6 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 19 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00027064 > ALDRICH > 408530 > Z-L-Isoleucine > 265.3 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -4.9405 0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 1.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 0.6517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -1.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 4 5 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 CH2(CH2)10CH3 M SBV 1 15 -0.7095 -0.4096 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00034998 > RIEDEL > 45466 > Dodin > 287.44 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -1.8448 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 1.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 -1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 -0.9174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 1.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -0.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 -0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 3 4 2 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00035441 > SIGMA > G3627 > Gly-Tyr amide acetate salt > 297.31 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -0.2189 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 0.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 -0.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.2279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 1.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 17 12 1 0 0 0 12 13 1 0 0 0 17 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 13 16 1 0 0 0 15 18 1 0 0 0 17 19 1 0 0 0 13 20 1 0 0 0 18 21 1 0 0 0 21 19 1 0 0 0 21 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00035635 > SIGMA > H9642 > Hexamethylenetetramine mandelate salt > 292.33 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 3.9082 -7.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -6.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -5.7123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3207 -4.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -4.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -4.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -5.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -7.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -8.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -7.8581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -7.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -8.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 -8.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -7.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 -7.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -7.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0762 -7.9801 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6651 -8.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -7.2668 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 G 17 14 NO2 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 -0.4600 0.1200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036218 > Fluka > 49623 > L-Glutamic acid gamma-(4-nitroanilide) > 285.25 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 1.3423 0.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 1.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.1698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2923 -0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -1.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 0.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 0.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4576 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036332 > SIGMA > C1629 > Choline bitartrate > 253.25 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -4.2833 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9667 -4.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2524 -3.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 3 0 0 0 0 6 7 3 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 3 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 20 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036967 > SIGMA > E1768 > 5,8,11,14-Eicosatetraynoic acid > 296.4 $$$$ 34 36 0 0 1 0 0 0 0 0 1 V2000 6.5100 -6.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -6.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -5.3367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9225 -4.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -3.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 -4.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -7.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 -4.7523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -8.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -8.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -8.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -6.8505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2602 -7.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -7.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -8.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 -8.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -8.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -8.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -8.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -6.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -5.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -4.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5283 -9.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -9.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 -10.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7836 -10.3195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2142 -11.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1778 -9.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -10.3167 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 1 7 1 0 0 0 0 10 28 1 0 0 0 0 3 8 1 6 0 0 0 28 29 2 0 0 0 0 7 9 1 0 0 0 0 28 30 1 0 0 0 0 9 10 1 0 0 0 0 30 31 1 0 0 0 0 8 26 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 1 2 1 0 0 0 0 31 34 1 0 0 0 0 G 26 8 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 32 M SDI 1 4 5.3300 -4.7100 5.4500 -5.1000 M SMT 1 Fmoc M SBV 1 32 0.7900 0.2300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037140 > ALDRICH > 335282 > Fmoc-Gly-OH > 297.31 $$$$ 17 16 0 1 0 1 V2000 1.3793 0.2034 0.0000 C 0 0 1 0 0 0 0 0 0 1.3793 -1.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0.3069 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 2.4586 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0.3069 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0.3069 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 3.5345 0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 2.4586 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7552 -1.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0.3069 -2.8862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7690 2.6862 0.0000 S 0 0 3 0 0 0 0 0 0 -1.8172 -1.6621 0.0000 C 0 0 3 0 0 0 0 0 0 -1.8448 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7690 3.9276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8759 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1724 -2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4310 -2.7448 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 12 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037172 > DiscoveryCPR > CPU7172 > BOC-MET(O)-OH > 265.328 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 6.8500 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -6.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -7.1583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9792 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -5.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -8.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -5.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7250 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -7.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 6 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 4 1 0 0 0 0 12 16 1 0 0 0 0 13 10 1 0 0 0 0 14 10 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 9 1 0 0 0 0 19 9 1 0 0 0 0 20 9 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037179 > ALDRICH > 374229 > Boc-Tyr-OH > 281.3 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 0.1919 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 0.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 1.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -1.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 8 14 2 0 0 0 11 15 2 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037182 > SIGMA > V5626 > Val-Tyr > 280.32 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.6494 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -1.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -1.3420 0.0000 C 0 0 0 0 0