HMDB0036563 RDKit 3D Valerenolic acid 40 41 0 0 0 0 0 0 0 0999 V2000 -0.6606 2.6288 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 1.2294 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 0.3457 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 0.3500 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.5743 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -0.1486 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 1.2736 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -1.0671 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.3004 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -0.5540 1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -0.1034 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -1.4239 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.3408 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -0.4185 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -0.9304 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -0.7724 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 -1.1775 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 0.6776 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 2.6699 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 3.2871 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 3.0430 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 1.3916 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -1.6140 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 1.5375 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 1.4848 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 1.9455 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -0.1515 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -0.2492 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 0.6439 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -2.1630 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -1.6781 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -2.3751 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -0.3249 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 -0.9165 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.5899 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 -1.7003 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -1.3540 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -1.8282 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 0.8381 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 1.2298 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 15 3 1 0 1 19 1 0 1 20 1 0 1 21 1 0 4 22 1 0 5 23 1 0 7 24 1 0 7 25 1 0 7 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 M END