HMDB0034059 RDKit 3D 4beta-Hydroxywithanolide E 74 79 0 0 0 0 0 0 0 0999 V2000 6.8667 -1.4865 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -0.5138 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 0.5207 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 0.7386 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 1.4980 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 2.5012 2.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 1.2762 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 0.5300 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 0.4889 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -0.0697 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 1.8479 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.1071 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -1.4218 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 0.6529 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 1.2212 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.8298 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.9082 -1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 0.6935 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 1.6068 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 0.7718 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 0.5969 2.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 0.2968 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 1.1780 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 2.4899 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 1.1540 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -0.0123 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -1.1311 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -2.2528 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -0.8435 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -2.0664 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -0.6839 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -1.7531 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -1.4014 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -0.3555 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -1.0303 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 -0.7823 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 -2.2901 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -1.9195 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -1.0173 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 1.8368 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 0.3575 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 0.3424 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 1.1256 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.5382 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 -1.1023 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 0.1789 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 2.3981 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -1.5322 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.0046 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 1.4925 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 0.8451 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 2.3412 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 1.6452 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 1.1939 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 2.2037 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 2.4128 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -0.0475 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9146 0.7814 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2328 2.3910 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 2.0213 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 -0.1620 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 -2.2061 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 -1.8571 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 -2.9843 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -0.9625 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -2.1489 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.6984 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.0841 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -2.2946 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -1.6553 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -0.4186 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -1.8796 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -1.5462 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -1.1937 -1.2985 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 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 8 36 1 0 36 2 1 0 34 12 1 0 34 16 1 0 31 18 1 0 22 20 1 0 29 22 1 0 1 37 1 0 1 38 1 0 1 39 1 0 4 40 1 0 4 41 1 0 4 42 1 0 8 43 1 0 10 44 1 0 10 45 1 0 10 46 1 0 11 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 17 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 23 58 1 0 24 59 1 0 25 60 1 0 26 61 1 0 30 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 32 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 35 70 1 0 35 71 1 0 35 72 1 0 36 73 1 0 36 74 1 0 M END