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 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0244 1.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -1.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 1 3 2 0 2 4 1 0 2 5 1 0 1 6 1 0 4 7 1 0 5 8 1 0 9 11 1 0 8 10 1 0 10 11 1 6 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001466 > ALDRICH > 857653 > trans-4-(Aminomethyl)cyclohexanecarboxylic acid > 157.21 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2264 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 7 8 1 0 6 9 1 0 8 10 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001487 > DiscoveryCPR > CPR1487 > 1-AMINOCYCLOHEXANECARBOXYLIC ACID > 143.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.3404 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -1.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.8786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9424 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 -1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 2 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002597 > FLUKA > 93852 > DL-m-Tyrosine > 181.19 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 6.3310 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -6.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7599 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -6.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -5.6953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 -5.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -5.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -6.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 7 2 0 0 0 0 2 6 1 6 0 0 0 2 5 1 1 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002598 > SIGMA > D9628 > 3,4-Dihydroxy-L-phenylalanine > 197.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002599 > ALDRICH > 857246 > p-Bromo-DL-phenylalanine > 244.09 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -2.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 1 11 1 0 9 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002600 > DiscoveryCPR > CPR2600 > DL-4-FLUOROPHENYLALANINE > 183.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002601 > DiscoveryCPR > CPR2601 > DL-P-CHLOROPHENYLALANINE > 199.63 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 0.8000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -5.1167 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 2 6 1 1 0 0 0 7 1 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002602 > FLUKA > 58032 > 4-Iodo-L-phenylalanine > 291.09 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002604 > ALDRICH > 158259 > O-Methyl-L-tyrosine > 195.22 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -8.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -7.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -6.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -7.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -8.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 15 16 2 0 0 0 0 4 5 2 0 0 0 0 16 17 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 1 7 2 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002605 > FLUKA > 14010 > O-Benzyl-L-tyrosine > 271.31 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002606 > FLUKA > 93830 > L-Tyrosine > 181.19 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -9.0250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002608 > Sigma > I8250 > 3-Iodo-L-tyrosine > 307.09 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 5.0500 -3.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -3.4083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -3.4094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0162 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -3.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1230 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -4.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002609 > SIGMA > B5890 > S-tert-Butylmercapto-L-cysteine > 209.33 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 6.4397 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -3.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8687 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5831 -3.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -2.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8687 -4.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 -3.3083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -3.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9003 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -4.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -4.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 9 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002611 > ALDRICH > 164739 > (+)-S-Trityl-L-cysteine > 363.47 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 6.3358 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -6.5271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3358 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -5.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -5.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -6.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -7.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002612 > SIGMA > M6626 > S-Methyl-L-cysteine > 135.18 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.1525 -7.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -6.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1525 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -5.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -6.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -7.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -7.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -7.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -8.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -8.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 2 0 0 0 0 9 10 2 0 0 0 0 3 5 1 0 0 0 0 10 11 1 0 0 0 0 2 6 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002613 > ALDRICH > B19800 > S-Benzyl-L-cysteine > 211.28 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 3.2614 -8.0244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -7.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -6.5948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6739 -5.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -5.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -5.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -6.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -8.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -8.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 -8.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -9.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002614 > SIGMA > C7757 > S-Carboxymethyl-L-cysteine > 179.19 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.2605 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6895 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -5.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -7.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 2 4 1 6 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002616 > FLUKA > 11190 > L-Aspartic acid > 133.1 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 2.2105 -6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -5.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6395 -6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -5.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -5.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -7.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -5.9260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9127 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002617 > FLUKA > 61820 > L-Leucine > 131.17 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002618 > DiscoveryCPR > CPR2618 > DL-HOMOSERINE > 119.1 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.8676 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 3.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.5445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 3.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002620 > FLUKA > 64430 > DL-Methionine sulfoxide > 165.21 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.3500 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -5.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7789 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -5.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -4.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 -7.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -6.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002622 > FLUKA > 64330 > D-Methionine > 149.21 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 5.0185 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -4.9274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4474 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -4.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -4.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -6.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -5.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002626 > SIGMA > E1260 > L-Ethionine > 163.24 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.6400 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -6.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -6.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0525 -5.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -5.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -6.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002627 > ALDRICH > 285013 > (S)-(-)-2-Amino-4-pentenoic acid > 115.13 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 3.0541 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -6.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9120 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 -6.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -5.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -7.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -7.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -6.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 6 0 0 0 5 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002632 > ALDRICH > 858269 > L-Glutamic acid 5-methyl ester > 161.16 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 7.3914 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 -6.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8204 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5349 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1392 -5.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8204 -7.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002633 > FLUKA > 49510 > L-Glutamic acid gamma-benzyl ester > 237.25 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 4.1819 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -3.3312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7800 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -3.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 1 0 0 0 6 9 2 0 0 0 0 2 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002634 > FLUKA > 49450 > L-Glutamic acid > 147.13 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 6.3310 -6.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -6.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7599 -6.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -6.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -5.3085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -6.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -5.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002636 > SIGMA > A7275 > L-2-Aminoadipic acid > 161.16 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 4.5083 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -5.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -4.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9208 -3.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -3.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -3.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -6.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -7.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -7.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -6.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -4.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 6 0 0 0 3 14 1 1 0 0 0 10 15 1 0 0 0 0 16 14 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004186 > FLUKA > 37862 > Methyl-DOPA sesquihydrate > 238.24 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4777 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 4.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 -4.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004187 > ALDRICH > 120693 > alpha-Methyl-DL-tyrosine > 195.22 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.8477 -6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -5.6935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8477 -4.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -4.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -4.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -5.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -7.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 -7.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -7.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -7.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -8.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 1 0 0 0 7 1 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004262 > ALDRICH > 215333 > 4-Hydroxy-D-phenylglycine > 167.16 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 0 1 9 1 0 6 9 1 0 7 9 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 5 M SMT 1 F3^C M SBV 1 5 0.7145 -0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004263 > ALDRICH > 307556 > 3,3,3-Trifluoro-DL-alanine > 143.06 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -7.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004265 > ALDRICH > 269115 > D-tert-Leucine > 131.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 7 9 1 1 5 10 1 0 4 11 1 0 8 12 1 1 8 14 1 0 13 14 2 0 14 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004266 > SIGMA > D2384 > DL-threo-beta-(3,4-Dihydroxyphenyl)serine > 213.19 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004267 > SIGMA > V0375 > DL-Valine > 117.15 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 6 0 0 3 9 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004268 > ALDRICH > 298689 > DL-Isoleucine > 131.17 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004269 > Sigma > S4250 > D-Serine > 105.09 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -6.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -6.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 7 8 2 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 3 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004270 > FLUKA > 78030 > D-Phenylalanine > 165.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -6.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -6.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -7.4469 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 7 8 2 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 3 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 7 1 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004271 > FLUKA > 47300 > o-Fluoro-DL-phenylalanine > 183.18 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -1.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -1.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 2 0 2 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 12 14 1 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004272 > FLUKA > 91960 > 6-Hydroxy-DL-DOPA > 213.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 1 11 1 0 10 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004273 > FLUKA > 47310 > m-Fluoro-DL-phenylalanine > 183.18 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.9247 -6.0915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6297 -6.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 -6.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -5.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -7.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -6.5547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1141 -7.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -6.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 4 1 1 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 1 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004526 > SIGMA > T3013 > D-allo-Threonine > 119.12 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.2064 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -0.7162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004856 > ALDRICH > 542024 > DL-Penicillamine > 149.21 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2062 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.4252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004881 > ALDRICH > 861677 > DL-Cysteine > 121.16 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004898 > FLUKA > 53510 > DL-Homocysteine > 135.18 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.1397 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1397 -6.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -6.4164 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9394 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7000 -6.6622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1705 -6.0145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7000 -5.3668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -6.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -5.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -7.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -4.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -4.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -7.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 -7.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -8.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 2 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 1 0 0 0 4 12 1 6 0 0 0 1 13 1 1 0 0 0 5 14 1 6 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005176 > ALDRICH > A70909 > (+)-6-Aminopenicillanic acid > 216.26 $$$$ 19 20 0 0 1 0 0 0 0 0 1 V2000 4.5483 -5.5280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5483 -6.3530 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2627 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -5.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -5.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -5.5280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7233 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4062 -6.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -7.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -7.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -8.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -8.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -6.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -4.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -4.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 14 3 1 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 8 17 2 0 0 0 0 7 18 1 1 0 0 0 1 19 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005177 > ALDRICH > 191140 > 7-Aminocephalosporanic acid > 272.28 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.7765 0.2050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.0646 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3035 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1919 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 -0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 4 6 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005295 > FLUKA > 67520 > 1-Methyl-L-histidine > 169.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.6592 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005449 > ALDRICH > 188808 > DL-alpha-Amino-2-thiopheneacetic acid > 157.19 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.1276 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -1.5284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005459 > ALDRICH > 287288 > 3-(2-Thienyl)-DL-alanine > 171.22 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.5170 -0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 1.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 1.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 1 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 14 1 0 3 15 1 0 9 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005803 > ALDRICH > 860646 > 1-Methyl-DL-tryptophan > 218.25 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.9750 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.2711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3875 -4.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -3.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -4.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -8.8464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2097 -8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 -9.5585 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 6 0 0 0 10 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 10 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 12 M SDI 1 4 6.0700 -8.7000 6.4200 -8.5000 M SMT 1 NO2 M SBV 1 12 -0.4100 0.7200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007123 > Fluka > 74090 > 3-Nitro-L-tyrosine > 226.19 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7045 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -1.4503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1425 -1.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -2.2780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 9 11 1 0 9 12 2 0 2 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007384 > ALDRICH > 851299 > 4-Nitro-DL-phenylalanine > 210.19 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007536 > ALDRICH > 219746 > DL-Homocysteic acid > 183.18 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0897 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 0.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008048 > ALDRICH > 161918 > 2,2-Diphenylglycine > 227.26 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6535 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008049 > ALDRICH > 850993 > 2-Aminoisobutyic acid > 103.12 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 3.3138 -2.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.4655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1717 -2.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 -1.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 1 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008061 > ALDRICH > P25485 > D-(-)-alpha-Phenylglycine > 151.16 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5479 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -0.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5853 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008064 > ALDRICH > 159492 > DL-beta-Phenylalanine > 165.19 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -1.0692 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008077 > FLUKA > 05140 > D-Alanine > 89.09 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008087 > ALDRICH > A44207 > 3-Aminobutanoic acid > 103.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008093 > ALDRICH > 162663 > DL-2-Aminobutyric acid > 103.12 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 3.3138 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.6066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1717 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -1.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008097 > ALDRICH > 851620 > D-Norvaline > 117.15 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 3.3138 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.6066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1717 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -1.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 1 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008099 > SIGMA > N6627 > D-Norleucine > 131.17 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008102 > ALDRICH > 217700 > DL-2-Aminocaprylic acid > 159.23 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008131 > FLUKA > 50050 > Glycine > 75.07 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008138 > ALDRICH > 286338 > DL-Isoserine > 105.09 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 2 7 1 0 5 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008141 > DiscoveryCPR > CPR8141 > DL-4-AMINO-3-HYDROXYBUTYRIC ACID > 119.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008145 > ALDRICH > 217794 > DL-3-Aminoisobutyric acid > 103.12 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.6017 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008150 > ALDRICH > A82605 > 11-Aminoundecanoic acid > 201.31 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -3.2511 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0194 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 -0.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008153 > ALDRICH > 159247 > 12-Aminododecanoic acid > 215.33 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008200 > ALDRICH > 239720 > beta-Alanine > 89.09 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6424 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -0.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008226 > Sigma > A2129 > gamma-Aminobutyric acid > 103.12 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.3027 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008232 > ALDRICH > 123188 > 5-Aminovaleric acid > 117.15 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008238 > SIGMA > A2504 > 6-Aminocaproic acid > 131.17 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.7208 -3.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -3.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 -2.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008242 > ALDRICH > 284637 > 7-Aminoheptanoic acid > 145.2 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 -0.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008245 > ALDRICH > 855294 > 8-Aminooctanoic acid > 159.23 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3565 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 2 0 1 6 1 0 2 7 1 0 3 4 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009944 > SIGMA > A3903 > 1-Aminocyclopropanecarboxylic acid > 101.1 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0201 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 4 7 1 0 5 8 2 0 8 9 1 0 10 11 1 0 9 11 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010203 > ALDRICH > 283746 > 4-(Aminomethyl)benzoic acid > 151.16 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 1.1746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 2 0 4 7 1 0 1 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 1 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010512 > ALDRICH > 286656 > alpha-Methyl-DL-phenylalanine > 179.22 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 2.8477 -0.8672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8395 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -1.1732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8850 -0.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010516 > SIGMA > H4002 > DL-3-Hydroxynorvaline > 133.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.4760 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -3.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 0.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -2.7591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011560 > SIGMA > T2634 > beta-(2-Thiazolyl)-DL-alanine > 172.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.5310 1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 2.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 3.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -3.0495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012545 > SIGMA > A0430 > 1-Aminocyclopropanecarboxylic acid hydrochloride > 137.56 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -0.0667 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -0.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.7018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -2.0251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012616 > SIGMA > C4284 > beta-Chloro-D-alanine hydrochloride > 160 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 9.0333 -6.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -6.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -6.4264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6192 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -6.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -5.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -7.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -5.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 6 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012617 > SIGMA > T2025 > L-Tyrosine hydrochloride > 217.65 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -1.2988 2.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 6.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 2.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 6.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 2.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -6.4944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012619 > DiscoveryCPR > CPS2619 > L-Glutamic acid hydrochloride > 183.59 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.5340 3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 6.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.0561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 3.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 6.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 2.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -6.6247 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012623 > ALDRICH > 217034 > beta-Methyl-DL-phenylalanine hydrochloride > 215.68 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -5.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -5.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 -5.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -4.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -5.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -7.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 4 9 2 0 0 0 0 3 10 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012869 > FLUKA > 08340 > 5-Aminolevulinic acid hydrochloride > 167.59 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.6454 2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 5.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 2.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -5.0381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012872 > SIGMA > G2879 > Glycine hydrochloride > 111.53 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.2457 -0.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -0.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 0.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -0.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -0.2823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012919 > ALDRICH > 194336 > 5-Aminovaleric acid hydrochloride > 153.61 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -3.8192 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 10 11 1 0 10 12 2 0 11 13 1 0 11 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013013 > ALDRICH > 633437 > Diacetonamine hydrogenoxalate > 115.17 $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 -0.4958 2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 2.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 3.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 2.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 3.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -1.1255 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -3.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013074 > SIGMA > G1626 > L-Glutamic acid monosodium salt hydrate > 169.11 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.1754 1.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 1.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -0.5648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 1.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 0.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 9 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020387 > SIGMA > E1878 > S-Ethyl-L-cysteine > 149.21 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.0848 1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -0.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -1.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020833 > SIGMA > P6258 > Phe-Pro > 262.3 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4034 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 1.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 0.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 0.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020840 > SIGMA > G3002 > Gly-Pro > 172.18 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.2494 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -0.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 1.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 1.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 2 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021680 > SIGMA > M6877 > alpha-Methyl-DL-serine > 119.12 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.1661 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -0.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 4 10 1 0 0 0 7 11 1 0 0 0 8 12 2 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 12 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021681 > DiscoveryCPR > CPT1681 > DL-ALPHA-METHYL-M-TYROSINE > 195.22 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.6698 -0.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 0.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 0.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 0.7758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 7 1 0 0 0 0 8 3 1 1 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 6 1 6 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021722 > SIGMA > C9650 > beta-Cyano-L-alanine > 114.1 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021725 > DiscoveryCPR > CPT1725 > DL-O-TYROSINE > 181.193 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1091 0.4328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -0.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 0.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -1.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00025079 > FLUKA > 64410 > DL-Methionine sulfone > 181.21 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 4.9750 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -7.9250 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 4.9750 -6.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -5.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5625 -4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -5.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -7.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -7.8667 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 4 8 1 6 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 M CHG 2 2 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00031700 > FLUKA > 64382 > DL-Methionine methylsulfonium chloride > 199.7 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 3.2850 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 1.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 1.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -1.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -0.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 0.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 1.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -0.5069 0.0000 C 0 0 0