HMDB0253019 RDKit 3D Ile-Ile 41 40 0 0 0 0 0 0 0 0999 V2000 -3.1887 -1.2593 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 0.2240 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 0.5840 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 0.1240 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 0.0594 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 0.5782 -2.8352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 0.5783 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.4521 -1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.1321 0.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 0.6851 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 1.2937 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 1.2050 2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.9935 2.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.4184 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -1.1006 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 0.1737 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 -0.9520 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -1.5578 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -1.4604 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -1.8689 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 0.6214 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 0.6618 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 1.6947 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 0.2127 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 0.8427 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -0.9184 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.0435 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 1.5849 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.1247 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -0.5736 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 1.4439 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 1.8799 3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -1.2089 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.6218 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -0.3745 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -1.8593 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 0.8209 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 0.7729 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -0.5458 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -1.8628 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 -1.1174 -0.2343 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 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 9 30 1 0 10 31 1 0 13 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 17 41 1 0 M END