HMDB0257118 RDKit 3D N-(2-(Mercaptomethyl)-3-phenylbutanoyl)-L-alanine 38 38 0 0 0 0 0 0 0 0999 V2000 4.2619 1.7198 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 0.6755 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 0.1712 0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.4042 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 1.0468 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -0.0635 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -1.5551 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -2.3742 1.2222 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 0.5728 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 0.1998 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 0.2222 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 -0.9444 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -1.3054 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -0.4721 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 0.7131 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 1.0463 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -0.3951 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -1.5620 -0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 -0.0790 -1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 1.2898 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 2.6399 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 1.8936 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 1.2036 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.3537 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.2532 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -1.7233 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -2.0088 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -2.3803 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 1.6947 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 1.1096 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -0.1539 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -0.5782 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -1.6398 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -2.2309 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -0.7679 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 1.3743 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 1.9803 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 0.3771 -0.5705 H 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 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 2 17 1 0 17 18 2 0 17 19 1 0 16 11 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 3 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 10 32 1 0 12 33 1 0 13 34 1 0 14 35 1 0 15 36 1 0 16 37 1 0 19 38 1 0 M END