HMDB0000330 RDKit 3D 3a,4b,12a-Trihydroxy-5b-cholanoic acid 69 72 0 0 0 0 0 0 0 0999 V2000 3.9060 0.6245 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.4186 -0.5335 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0303 -0.9010 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 0.0738 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 0.7267 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 0.1006 2.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 2.1116 1.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 -0.0988 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -1.2705 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -1.8644 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -1.0035 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 -0.8590 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -2.0967 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -1.7978 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -0.3401 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -0.2777 -1.4894 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0563 -1.5573 -1.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 0.5324 -0.6202 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4903 0.9176 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 1.7822 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 1.6344 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 0.2852 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4648 -0.6253 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 0.2941 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 1.5397 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 1.3355 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9249 1.2053 -1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.3107 0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1658 0.7288 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 0.5030 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 1.6560 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.3714 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -1.3082 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 -1.3128 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -1.7889 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -0.5441 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 0.8011 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 2.7072 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 0.7204 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.9498 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -2.0660 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -2.0270 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -2.8995 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -1.3293 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -0.4784 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.5482 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -2.8702 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -2.4853 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -2.0044 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 0.2621 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 0.1545 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 -1.6639 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 -0.1243 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1716 0.2001 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 2.5227 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 2.2414 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 2.4877 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 1.7875 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 -0.0728 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -0.8932 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 -1.5428 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 0.0729 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 2.4180 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 1.8259 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 2.3312 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 2.0749 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 1.6307 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -0.0917 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 1.1398 2.4636 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 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 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 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 1 28 8 1 0 28 11 1 0 24 12 1 0 22 15 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 12 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 16 51 1 6 17 52 1 0 18 53 1 1 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 26 65 1 6 27 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 M END