HMDB0030685 RDKit 3D Cycloheterophyllin 67 71 0 0 0 0 0 0 0 0999 V2000 -3.8548 3.6614 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 2.3583 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 1.6345 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 1.9846 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 0.8270 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -0.1886 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -1.1200 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -2.1106 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -2.1740 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -3.1211 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -1.2675 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 -1.3336 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -2.2278 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.3936 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 0.5791 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 0.5886 -1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -0.2804 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 1.5598 -1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 2.5280 -2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 3.4192 -3.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.3898 -3.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 3.3470 -3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 4.2526 -3.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 2.3693 -2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 1.4778 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 0.5034 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 -0.4774 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -0.5286 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 -1.5173 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -2.6720 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 -1.4785 3.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -3.0641 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 -2.9361 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -1.8980 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 -2.6056 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 -1.0724 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -1.0435 -0.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 3.3900 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 4.2160 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 4.2008 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 0.8540 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 1.2127 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 2.3320 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 2.7185 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 0.3141 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 1.1952 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -3.8162 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 2.6144 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 4.5242 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 4.9862 -4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 2.3204 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -1.4614 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 0.2741 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -3.1654 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -3.4056 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 -2.3335 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 -1.4952 3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -2.3512 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -0.5656 3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -3.8340 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -3.6276 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -3.1921 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2175 -3.3039 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -1.8341 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 -0.7931 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5583 -1.7480 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 -0.1953 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 3 29 30 1 0 29 31 1 0 8 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 17 6 1 0 25 18 1 0 37 7 1 0 17 11 2 0 27 14 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 10 47 1 0 19 48 1 0 21 49 1 0 23 50 1 0 24 51 1 0 27 52 1 0 28 53 1 0 30 54 1 0 30 55 1 0 30 56 1 0 31 57 1 0 31 58 1 0 31 59 1 0 32 60 1 0 33 61 1 0 35 62 1 0 35 63 1 0 35 64 1 0 36 65 1 0 36 66 1 0 36 67 1 0 M END