14 14 0 0 1 0 0 0 0 0 1 V2000 5.9271 -6.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -5.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3396 -4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -3.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -4.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -6.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -8.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -8.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 -7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -8.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -5.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 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 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 6 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002392 > ALDRICH > T90808 > L-Tyrosine methyl ester > 195.22 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.3404 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -1.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.8786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9424 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 -1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 2 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002597 > FLUKA > 93852 > DL-m-Tyrosine > 181.19 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 6.3310 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -6.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7599 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -6.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -5.6953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 -5.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -5.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -6.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 7 2 0 0 0 0 2 6 1 6 0 0 0 2 5 1 1 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002598 > SIGMA > D9628 > 3,4-Dihydroxy-L-phenylalanine > 197.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002599 > ALDRICH > 857246 > p-Bromo-DL-phenylalanine > 244.09 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -2.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 1 11 1 0 9 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002600 > DiscoveryCPR > CPR2600 > DL-4-FLUOROPHENYLALANINE > 183.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6902 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -3.7353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002601 > DiscoveryCPR > CPR2601 > DL-P-CHLOROPHENYLALANINE > 199.63 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 0.8000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -5.1167 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 2 6 1 1 0 0 0 7 1 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002602 > FLUKA > 58032 > 4-Iodo-L-phenylalanine > 291.09 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002604 > ALDRICH > 158259 > O-Methyl-L-tyrosine > 195.22 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -8.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -7.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -6.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -7.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -8.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 15 16 2 0 0 0 0 4 5 2 0 0 0 0 16 17 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 1 7 2 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002605 > FLUKA > 14010 > O-Benzyl-L-tyrosine > 271.31 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002606 > FLUKA > 93830 > L-Tyrosine > 181.19 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -9.0250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002608 > Sigma > I8250 > 3-Iodo-L-tyrosine > 307.09 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 4.5083 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -5.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -4.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9208 -3.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -3.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -3.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -6.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -7.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -7.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -6.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -4.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 6 0 0 0 3 14 1 1 0 0 0 10 15 1 0 0 0 0 16 14 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004186 > FLUKA > 37862 > Methyl-DOPA sesquihydrate > 238.24 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4777 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 4.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 -4.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004187 > ALDRICH > 120693 > alpha-Methyl-DL-tyrosine > 195.22 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 7 9 1 1 5 10 1 0 4 11 1 0 8 12 1 1 8 14 1 0 13 14 2 0 14 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004266 > SIGMA > D2384 > DL-threo-beta-(3,4-Dihydroxyphenyl)serine > 213.19 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -6.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -6.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 7 8 2 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 3 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004270 > FLUKA > 78030 > D-Phenylalanine > 165.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -6.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -6.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -7.4469 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 7 8 2 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 3 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 7 1 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004271 > FLUKA > 47300 > o-Fluoro-DL-phenylalanine > 183.18 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -1.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -1.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 2 0 2 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 12 14 1 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004272 > FLUKA > 91960 > 6-Hydroxy-DL-DOPA > 213.19 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 1 11 1 0 10 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004273 > FLUKA > 47310 > m-Fluoro-DL-phenylalanine > 183.18 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 4.7397 -4.5510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4542 -4.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4542 -3.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 -5.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -6.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 -7.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -6.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -4.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -4.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 -4.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 1 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 10 1 6 0 0 0 11 2 1 0 0 0 0 12 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004503 > ALDRICH > 186546 > (1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol > 167.21 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 5.9625 -6.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -6.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -5.4049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3750 -4.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -6.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -5.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004732 > ALDRICH > 190438 > (S)-(-)-2-Amino-3-phenyl-1-propanol > 151.21 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.6902 2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.4642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -2.3435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004733 > ALDRICH > 191175 > DL-4-Chlorophenylalaninol > 185.65 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.7765 0.2050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.0646 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3035 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1919 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 -0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 4 6 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005295 > FLUKA > 67520 > 1-Methyl-L-histidine > 169.18 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.1276 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -1.5284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005459 > ALDRICH > 287288 > 3-(2-Thienyl)-DL-alanine > 171.22 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.5170 -0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 1.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 1.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 1 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 14 1 0 3 15 1 0 9 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005803 > ALDRICH > 860646 > 1-Methyl-DL-tryptophan > 218.25 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006367 > ALDRICH > A55306 > 2-(2-Pyridyl)ethylamine > 122.17 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.9750 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.2711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3875 -4.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -3.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -4.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -8.8464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2097 -8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 -9.5585 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 6 0 0 0 10 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 10 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 12 M SDI 1 4 6.0700 -8.7000 6.4200 -8.5000 M SMT 1 NO2 M SBV 1 12 -0.4100 0.7200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007123 > Fluka > 74090 > 3-Nitro-L-tyrosine > 226.19 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 5.9623 -6.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -5.7394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0997 -6.4602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6086 -4.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -5.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 -6.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 -6.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -7.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -6.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 -5.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 -7.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -7.4032 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0881 -6.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -8.2267 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 2 4 1 6 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 6 0 0 0 8 13 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 8 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 11 M SDI 1 4 3.9400 -7.0800 4.1500 -7.4300 M SMT 1 NO2 M SBV 1 11 0.7200 0.4300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007359 > ALDRICH > 471674 > (1S,2S)-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol > 212.2 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7045 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -1.4503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1425 -1.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -2.2780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 9 11 1 0 9 12 2 0 2 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007384 > ALDRICH > 851299 > 4-Nitro-DL-phenylalanine > 210.19 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.9617 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 1.3595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5328 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 2.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 1.1232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008133 > DiscoveryCPR > CPR8133 > 2,2-DIPHENYLPROPYLAMINE HYDROCHLORIDE, 98+% > 247.767 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 2 0 1 4 1 0 4 5 2 0 3 6 1 0 2 7 1 0 2 6 2 0 8 7 1 0 8 9 1 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008137 > ALDRICH > A72405 > 2-Amino-1-phenylethanol > 137.18 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 2.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008143 > ALDRICH > D206709 > 2,2-Diphenylethylamine > 197.28 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1858 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008144 > Aldrich > 180076 > beta-Methylphenethylamine > 135.21 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.1858 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008184 > ALDRICH > 128945 > Phenethylamine > 121.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008185 > ALDRICH > 243736 > 2-(2-Chlorophenyl)ethylamine > 155.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -2.9648 4.9915 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008186 > DiscoveryCPR > CPR8186 > 2-Methoxyphenethylamine > 151.21 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7669 -1.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -4.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -4.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 G 10 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SDI 1 4 5.5600 -4.8400 5.7700 -4.4900 M SMT 1 OCH3 M SBV 1 9 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008187 > ALDRICH > 270229 > 3-Methoxyphenethylamine > 151.21 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.7669 -1.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -4.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -4.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -6.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 3 9 2 0 0 0 0 3 12 1 0 0 0 0 1 4 1 0 0 0 0 12 13 1 0 0 0 0 G 10 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 5.5600 -4.8400 5.7700 -4.4900 M SMT 1 OCH3 M SBV 1 7 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008188 > ALDRICH > D136204 > 3,4-Dimethoxyphenethylamine > 181.23 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.3206 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -2.4251 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008189 > ALDRICH > 189308 > 4-Bromophenethylamine > 200.08 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 2.1258 5.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 4.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 4.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 5.3568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 5.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 4.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 0.7260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -5.3568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008190 > Aldrich > 180394 > 4-Fluorophenethylamine hydrochloride > 175.63 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0057 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 2.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -2.2633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 1 8 1 0 8 9 1 0 10 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008191 > ALDRICH > C65408 > 2-(4-Chlorophenyl)ethylamine > 155.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7669 -1.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -6.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008192 > ALDRICH > 187305 > 4-Methoxyphenethylamine > 151.21 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008193 > Aldrich > T90344 > Tyramine > 137.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.1217 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 2.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008195 > Aldrich > 132020 > 2-(p-Tolyl)ethylamine > 135.21 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 1.1746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 2 0 4 7 1 0 1 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 1 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010512 > ALDRICH > 286656 > alpha-Methyl-DL-phenylalanine > 179.22 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.4760 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -3.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 0.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -2.7591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011560 > SIGMA > T2634 > beta-(2-Thiazolyl)-DL-alanine > 172.2 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.1858 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -2.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012058 > ALDRICH > 255866 > 2-(1-Cyclohexenyl)ethylamine > 125.21 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 4.9167 -5.8042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6333 -5.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9167 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -4.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -5.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 1 0 0 0 1 5 1 6 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 6 1 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012395 > ALDRICH > 316520 > (1S,2S)-(+)-2-Amino-3-methoxy-1-phenyl-1-propanol > 181.23 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 7.2542 -6.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -6.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -5.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -4.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1990 -5.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 -4.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -3.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 -6.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 -5.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -4.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 -3.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -4.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -5.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 6 0 0 0 6 9 2 0 0 0 0 10 7 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 3 1 0 0 0 0 13 14 1 0 0 0 0 5 4 1 0 0 0 0 14 15 2 0 0 0 0 15 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012489 > ALDRICH > P17202 > L-Phenylalanine methyl ester hydrochloride > 215.68 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 8.2500 -7.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -7.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -6.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -6.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1948 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 -6.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -5.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 -7.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6237 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 -6.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -5.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -4.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -5.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -6.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -6.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 6 0 0 0 6 9 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 2 0 0 0 0 4 3 1 0 0 0 0 14 15 1 0 0 0 0 5 4 1 0 0 0 0 15 16 2 0 0 0 0 16 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012507 > ALDRICH > 220701 > L-Phenylalanine ethyl ester hydrochloride > 229.7 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.4720 3.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 3.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 3.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 3.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 2.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 6.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3696 -0.6977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -6.7726 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012530 > Aldrich > 271810 > 4-Chloro-DL-phenylalanine methyl ester hydrochloride > 250.12 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.1774 3.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 3.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 3.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 0.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 3.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 6.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 3.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 2.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0190 -0.6977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -6.7726 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012531 > ALDRICH > 156787 > 4-Chloro-DL-phenylalanine ethyl ester hydrochloride > 264.15 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3280 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -0.5946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 9 10 1 0 0 0 7 10 2 0 0 0 4 5 1 0 0 0 8 9 2 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012549 > ALDRICH > A59522 > 2-Aminoindan hydrochloride > 169.65 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 9.3167 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -6.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -6.4264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6192 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -6.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -7.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -5.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 -5.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 6 16 1 0 0 0 0 1 2 1 0 0 0 0 4 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012606 > SIGMA > M3281 > alpha-Methyl-DL-tyrosine methyl ester hydrochloride > 245.7 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 9.3167 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -6.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -6.4264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6192 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -6.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -5.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -7.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -5.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 6 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012607 > ALDRICH > 850489 > L-Tyrosine methyl ester hydrochloride > 231.68 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 9.0333 -6.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -6.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -6.4264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6192 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -6.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -5.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -7.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -5.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 6 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012617 > SIGMA > T2025 > L-Tyrosine hydrochloride > 217.65 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.5340 3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 6.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.0561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 3.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 6.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 2.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -6.6247 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012623 > ALDRICH > 217034 > beta-Methyl-DL-phenylalanine hydrochloride > 215.68 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 1.1065 3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 3.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 5.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 0.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 5.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 5.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 3.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -5.9089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012629 > ALDRICH > 161896 > 3,4-Dibenzyloxyphenethylamine hydrochloride > 369.88 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.6439 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -4.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -2.8740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7206 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -3.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -3.6208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012879 > ALDRICH > 113727 > Norphenylephrine hydrochloride > 189.64 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -5.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2125 -7.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -8.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012880 > FLUKA > 74490 > DL-Norepinephrine hydrochloride > 205.64 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -5.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7875 -8.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012881 > FLUKA > 74980 > (+/-)-Octopamine hydrochloride > 189.64 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.1078 5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 4.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 8.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 4.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 5.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 5.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 4.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -0.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -8.5721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012882 > ALDRICH > 286885 > Normetanephrine hydrochloride > 219.67 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -0.1721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012893 > SIGMA > P6513 > 2-Phenylethylamine hydrochloride > 157.64 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -8.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -7.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 7 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012894 > ALDRICH > 162957 > 6-Hydroxydopamine hydrobromide > 250.09 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -8.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -7.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 7 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012895 > ALDRICH > 149802 > 6-Hydroxydopamine hydrochloride > 205.64 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.1078 6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 5.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 6.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 6.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 1.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -6.4321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012897 > Aldrich > 161136 > 3-Hydroxytyramine hydrobromide > 234.09 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -8.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -7.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 13 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 7 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012898 > SIGMA > H8502 > Dopamine hydrochloride > 189.64 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.1078 6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 5.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 6.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 6.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 6.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 1.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -6.4321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012899 > ALDRICH > 151564 > 5-Hydroxydopamine hydrochloride > 205.64 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -8.7167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -9.1250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6531 -9.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 7 6 2 0 0 0 0 1 2 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 M CHG 2 9 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012900 > ALDRICH > 184802 > 4-Nitrophenethylamine hydrochloride > 202.64 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 7 6 2 0 0 0 0 4 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012901 > SIGMA > T2879 > Tyramine hydrochloride > 173.64 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -7.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 7 6 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012902 > Aldrich > 164313 > 3-Methoxytyramine hydrochloride > 203.67 $$$$ 13 12 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.3406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0789 -2.1656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6500 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013020 > ALDRICH > A54458 > alpha-(1-Aminoethyl)-4-hydroxybenzyl alcohol hydrochloride > 203.67 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.0848 1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -0.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -1.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020833 > SIGMA > P6258 > Phe-Pro > 262.3 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.1661 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -0.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 4 10 1 0 0 0 7 11 1 0 0 0 8 12 2 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 12 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021681 > DiscoveryCPR > CPT1681 > DL-ALPHA-METHYL-M-TYROSINE > 195.22 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021725 > DiscoveryCPR > CPT1725 > DL-O-TYROSINE > 181.193 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 0.7748 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -5.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -5.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -4.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -4.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -4.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 -5.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -4.2418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6386 -4.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -4.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -3.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 3 4 2 0 0 0 0 9 12 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00025592 > SIGMA > A7257 > (-)-Norepinephrine > 169.18 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 3.2850 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 1.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 1.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -1.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -0.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 0.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 1.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -0.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036384 > SIGMA > A9512 > (-)-Norepinephrine (+)-bitartrate salt hydrate , min. 99 % solid > 337.28 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.2739 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.3784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 2 1 0 4 11 1 0 5 12 1 0 8 13 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SMT 1 • HBr M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036982 > SIGMA > D002 > (+/-)-2-Amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene hydrobromide > 260.13 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 0.7784 0.7315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.5381 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8583 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 1.1440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -1.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -1.3399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -0.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 -0.0078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 12 13 1 0 0 0 0 G 10 0 • \n2\nHCl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SMT 1 • \n2\nHCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037000 > SIGMA > M4910 > 1-Methylhistamine dihydrochloride > 198.09 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 0.5120 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 3.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -3.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 3.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 2.4264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.4585 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037002 > SIGMA > M7780 > 3-Methylhistamine dihydrochloride > 198.09 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 8.3167 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -6.2667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3167 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -5.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -5.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1792 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -5.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -4.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 8 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 14 1 0 0 0 0 2 9 1 6 0 0 0 10 1 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 15 6 1 0 0 0 0 16 6 1 0 0 0 0 17 6 1 0 0 0 0 13 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037202 > ALDRICH > 533130 > O-tert-Butyl-L-tyrosine > 237.29 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.5488 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 0.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 0.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -2.4739 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 10 12 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037203 > SIGMA > T2269 > L-Tyrosine disodium salt > 225.15 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.4648 1.2699 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -1.2699 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 0.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.8350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037204 > Sigma > d5632 > 3,5-Dibromo-L-tyrosine > 339 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038045 > DiscoveryCPR > CPU8045 > 4-(2-AMINOETHYL)PYRIDINE > 122.17 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 0.1392 1.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.5628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -0.5628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -0.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 1.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 0.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 8 13 2 0 0 0 8 14 2 0 0 0 9 15 2 0 0 0 10 15 1 0 0 0 11 16 2 0 0 0 12 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 19 2 0 0 0 17 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038108 > SIGMA > D2255 > O-Mono-2,4-DNP-L-tyrosine > 347.28 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 4.9063 -3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3187 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -4.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -4.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -1.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -2.4476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -5.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -5.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 -4.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -4.0089 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 3 12 1 6 0 0 0 3 13 1 1 0 0 0 10 14