HMDB0038588 RDKit 3D Dioscoretine 40 41 0 0 0 0 0 0 0 0999 V2000 2.6740 0.4336 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -0.0839 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.0788 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -0.9306 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -1.5790 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -1.0310 -1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 0.6384 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 0.6335 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 1.2309 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 1.4584 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 0.8600 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 0.5178 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -0.5983 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -0.7391 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -1.2007 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -0.3239 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -0.9266 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -0.2391 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 0.5193 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 1.4567 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -1.1713 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -0.4643 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 0.9689 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.2741 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.1546 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.6933 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 2.2089 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 2.5243 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 1.3111 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 1.5799 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 1.4030 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.1467 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -1.5353 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -0.3106 2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -1.5148 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -1.2451 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -2.2462 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 -0.4453 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 -2.0103 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 -0.7908 0.1717 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 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 8 1 0 16 11 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 17 38 1 0 17 39 1 0 17 40 1 0 M END