HMDB0000686 RDKit 3D Isoursodeoxycholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 4.0712 0.9472 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -0.2011 -0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9223 -0.6107 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -1.1283 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 -0.2719 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 -0.3638 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6715 0.6788 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 0.1107 -1.1245 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1377 -1.0006 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -1.7996 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -0.6260 -0.9441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9361 -0.7932 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9727 -1.6967 -0.8591 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4219 -2.9495 -1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 -1.8901 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -0.5854 0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6308 -0.1764 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 0.9424 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8221 0.4286 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 1.6488 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 1.8181 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 0.4832 0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4029 0.1469 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 0.5463 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7355 1.7029 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.6653 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 0.3148 -0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4014 0.1424 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 1.3970 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 1.8405 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 0.7722 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -1.1384 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -1.5038 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 0.2179 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -2.1333 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -1.4585 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4694 1.2977 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 1.0457 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.5770 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.5190 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -2.2003 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -2.5163 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -0.1801 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -1.3175 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -1.1922 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -3.2447 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -2.3757 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -2.5615 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 -0.7630 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 0.1148 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.0454 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 1.6622 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2716 1.1413 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 1.1778 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 2.6811 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 2.4024 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 2.3995 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -0.9125 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 0.2940 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 0.7767 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 0.6899 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 1.8282 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 2.6307 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 2.4404 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 1.8558 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 1.1622 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -0.6488 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -0.0229 1.5869 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 13 15 1 0 15 16 1 0 16 17 1 0 17 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 27 28 1 1 27 8 1 0 27 11 1 0 24 12 1 0 22 16 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 8 38 1 6 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 6 12 44 1 1 13 45 1 6 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 1 17 50 1 0 17 51 1 0 18 52 1 6 19 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 21 57 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 6 25 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END