HMDB0003218 RDKit 3D Withanolide 72 77 0 0 0 0 0 0 0 0999 V2000 -5.8460 2.1951 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 1.0785 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 1.0194 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 2.0846 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 -0.0735 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4275 -0.1368 -2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.0557 -0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 -1.0369 0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5339 -1.3821 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5027 -2.8909 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -1.2402 2.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -0.6312 -0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6959 0.8498 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 1.1495 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 0.4395 -0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8591 0.3341 0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6065 1.5905 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 1.1743 1.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0660 -0.2655 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 0.1244 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 0.2773 0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7885 -0.9153 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 1.3566 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 1.7407 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 1.1149 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.6005 -2.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.0923 -0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6973 -1.2586 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -0.1755 -1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9369 -1.5256 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -1.5704 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.9716 -0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2855 -1.7270 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 0.0458 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 3.1346 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 2.4005 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 1.9088 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 3.0561 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 2.0786 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 1.9563 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 -1.9709 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -3.5170 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -3.1916 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -3.1287 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 -2.1134 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -0.8989 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 1.2823 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.3446 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 2.2244 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 0.6602 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 0.8257 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -0.3726 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 2.3041 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 2.0733 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 1.8281 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 0.6134 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7237 -0.6405 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 1.8769 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 2.5477 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -0.8895 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -1.6130 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -2.1092 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.5043 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -1.7426 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -2.3526 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -2.6170 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -0.9918 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -2.5490 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -1.0874 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -2.2226 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 0.5057 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 -0.3437 2.2925 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 1 9 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 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 1 8 34 1 0 34 2 1 0 32 12 1 0 32 15 1 0 29 16 1 0 20 18 1 0 27 20 1 0 1 35 1 0 1 36 1 0 1 37 1 0 4 38 1 0 4 39 1 0 4 40 1 0 8 41 1 1 10 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 12 46 1 6 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 6 16 52 1 1 17 53 1 0 17 54 1 0 18 55 1 1 21 56 1 1 22 57 1 0 23 58 1 0 24 59 1 0 28 60 1 0 28 61 1 0 28 62 1 0 29 63 1 6 30 64 1 0 30 65 1 0 31 66 1 0 31 67 1 0 33 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 34 72 1 0 M END