HMDB0094651 RDKit 3D Pyroglutamylvaline 32 32 0 0 0 0 0 0 0 0999 V2000 3.7988 -0.8592 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -0.0906 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 1.3214 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -0.7545 0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1223 -0.0014 0.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 0.4980 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 0.2741 -1.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 1.2671 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9286 0.3294 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 0.3647 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 0.8113 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 0.4834 -2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 1.6292 -1.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -2.0786 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -2.3978 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -2.9770 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -0.1804 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -1.5969 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -1.3974 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -0.0909 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 2.0747 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 1.4910 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 1.5537 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -0.8376 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.2083 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 2.1699 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -0.7226 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 0.6509 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 -0.6378 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 1.0855 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 2.3872 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -3.9770 0.6436 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 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 4 14 1 0 14 15 2 0 14 16 1 0 13 8 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 4 24 1 6 5 25 1 0 8 26 1 1 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 13 31 1 0 16 32 1 0 M END