HMDB0304458 RDKit 3D petroselinate 53 52 0 0 0 0 0 0 0 0999 V2000 -6.2767 -0.8953 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 -0.4698 -2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 -0.7486 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -0.0937 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -0.3633 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 0.2502 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -0.1319 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.0757 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.5138 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.9060 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 1.6141 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 2.2854 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 1.7194 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 0.3994 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -0.7615 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -0.6919 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -1.9680 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -2.0207 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -2.2893 -1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -1.7884 -3.2187 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.2277 -1.3292 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6758 -0.0389 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 -1.6968 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 0.6568 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8306 -0.9165 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -1.8795 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.4938 -2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -0.3178 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 1.0483 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -0.0554 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -1.4686 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 1.3877 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 0.1799 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.4654 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.2248 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -0.1860 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -0.6630 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 1.8277 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 2.1505 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 3.0141 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 1.4569 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.5284 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 2.0927 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 3.4164 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 2.5013 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.0138 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 0.4847 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.2424 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -1.6232 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 0.2071 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 -0.6534 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -2.8073 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -2.0322 -1.1322 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 0 11 43 1 0 12 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 M CHG 1 20 -1 M END