HMDB0240627 RDKit 3D 1-Carboxyethylvaline 28 27 0 0 0 0 0 0 0 0999 V2000 -1.9621 -1.5103 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 -0.2806 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 0.7325 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 0.3338 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5659 -0.6280 0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -0.0993 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8380 0.0589 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -1.0458 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -2.1127 1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.7348 0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 1.5209 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 1.5573 2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 2.5753 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -1.2773 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -1.6847 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -2.3745 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -0.6007 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 1.3533 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 0.2245 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 1.4137 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 0.5920 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -1.5305 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 0.8758 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 0.0336 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -0.8061 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.0159 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -1.0066 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 3.4044 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 21 1 6 5 22 1 0 6 23 1 1 7 24 1 0 7 25 1 0 7 26 1 0 10 27 1 0 13 28 1 0 M END