HMDB0002364 RDKit 3D Oleanolic acid 81 85 0 0 0 0 0 0 0 0999 V2000 -3.8341 -2.0060 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -1.2281 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 -2.0838 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 -0.1068 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 0.7251 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 1.4547 -0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5436 2.3232 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.2953 1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2691 3.2436 -0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 2.3447 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 2.2911 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 0.9164 -0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5106 0.2790 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.0559 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -1.0690 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 -1.5924 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.5687 0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6320 -0.7939 0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9042 -0.4993 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -2.2165 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -2.3839 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -1.6426 -0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6816 -2.0634 0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -0.1772 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 0.3704 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 0.5696 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 0.0682 -0.2918 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1070 1.5206 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 1.8819 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.8420 0.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3515 1.1559 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 0.4913 0.7350 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9811 -0.5504 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -3.0162 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -1.5927 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -2.2429 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 -2.9435 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 -2.3794 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3793 -1.3951 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 0.5201 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0445 -0.4768 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 1.5390 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 0.1696 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 4.2485 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 3.4374 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 2.2375 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 2.9553 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 2.8019 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -0.8028 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 0.5902 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 0.6825 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 -1.6771 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -2.0612 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -2.4538 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -0.7508 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 0.5360 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 -1.0668 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -1.0085 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -2.9292 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -2.5705 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -3.4764 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -2.0428 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -1.8865 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 -3.0429 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 1.4463 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -0.1426 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 0.1006 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 0.0806 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 0.5422 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 1.6052 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.1168 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 2.0817 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 1.7856 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 2.8372 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 2.1670 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 1.9051 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.2905 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 1.7328 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 1.1341 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 0.0100 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -1.2085 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 14 32 1 0 32 33 1 0 33 2 1 0 32 6 1 0 30 12 1 0 30 17 1 0 27 18 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 13 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 6 19 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 6 23 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 1 33 80 1 0 33 81 1 0 M END