HMDB0030020 RDKit 3D Withanolide B 71 76 0 0 0 0 0 0 0 0999 V2000 -4.8383 1.7787 -2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 0.8634 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0211 0.7955 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2333 1.5790 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 -0.0883 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1527 -0.1756 1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 -0.7779 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -0.7787 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -0.4856 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 0.8482 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -0.9637 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -2.4842 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -2.7010 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.3248 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 -1.1128 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -1.8523 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -0.9967 1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -1.3887 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 -0.4785 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 -1.1756 -1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 -0.0021 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 0.8889 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 1.4841 -2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 1.2911 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 1.6148 -2.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 0.7240 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.8088 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 0.3821 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 1.1026 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.9318 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -0.4953 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -0.9077 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.1233 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 1.7936 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 1.4447 -2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 2.8170 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8268 1.0069 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8368 1.7056 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9639 2.5936 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -1.8655 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -1.1728 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 0.9159 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.8592 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 1.7061 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.8093 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -2.8824 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -2.9842 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 -3.2546 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -3.3247 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.0220 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.5060 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -2.8483 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -2.1202 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -1.7380 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 0.4465 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 -0.8822 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 1.0820 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 2.1282 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 2.6322 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 1.4072 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 2.0953 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 0.6132 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 2.1851 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 0.6880 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 1.2741 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 1.6484 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -1.3104 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -0.0159 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -1.6956 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 0.8728 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -0.5104 -1.5248 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 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 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 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 33 1 0 33 2 1 0 31 11 1 0 31 14 1 0 28 15 1 0 18 16 1 0 26 19 1 0 1 34 1 0 1 35 1 0 1 36 1 0 4 37 1 0 4 38 1 0 4 39 1 0 8 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 13 48 1 0 13 49 1 0 14 50 1 0 15 51 1 0 16 52 1 0 18 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 23 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 32 67 1 0 32 68 1 0 32 69 1 0 33 70 1 0 33 71 1 0 M END