@MOLECULE (3alpha,5beta,7alpha)-3,7-dihydroxy-7-methylcholan-24-oic acid 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1019 -1.8604 1.3903 O.3 1 UNL11111111111 -0.5760 2 O 5.7337 1.2232 2.2037 O.3 1 UNL11111111111 -0.5705 3 O -7.4842 0.0194 -0.8933 O.3 1 UNL11111111111 -0.5790 4 O -5.8673 -1.3413 -0.1992 O.2 1 UNL11111111111 -0.5103 5 C 1.1144 -0.8492 -0.4873 C.3 1 UNL11111111111 -0.1526 6 C -0.1428 -0.6715 0.3771 C.3 1 UNL11111111111 -0.1257 7 C 1.9032 0.4886 -0.3945 C.3 1 UNL11111111111 -0.1256 8 C -1.0634 0.4689 -0.1658 C.3 1 UNL11111111111 0.0724 9 C 3.2321 0.4391 -1.1873 C.3 1 UNL11111111111 0.0637 10 C 1.9930 -2.0304 -0.0127 C.3 1 UNL11111111111 0.3290 11 C -2.2807 0.3516 0.8031 C.3 1 UNL11111111111 -0.1416 12 C 4.1262 -0.6926 -0.6155 C.3 1 UNL11111111111 -0.1003 13 C 1.0329 1.6794 -0.8390 C.3 1 UNL11111111111 -0.2801 14 C -0.2764 1.7781 -0.0431 C.3 1 UNL11111111111 -0.3000 15 C -1.1189 -1.8440 0.5494 C.3 1 UNL11111111111 -0.2737 16 C 3.3951 -2.0387 -0.6587 C.3 1 UNL11111111111 -0.3572 17 C -2.4423 -1.1836 0.9930 C.3 1 UNL11111111111 -0.2884 18 C 4.0212 1.7699 -1.0811 C.3 1 UNL11111111111 -0.2892 19 C -1.5016 0.2355 -1.6168 C.3 1 UNL11111111111 -0.4576 20 C 4.6027 -0.3918 0.8141 C.3 1 UNL11111111111 -0.3559 21 C -3.5971 0.9993 0.3336 C.3 1 UNL11111111111 -0.0906 22 C 2.9857 0.1882 -2.6871 C.3 1 UNL11111111111 -0.4679 23 C 4.4582 2.0871 0.3485 C.3 1 UNL11111111111 -0.3318 24 C 1.3547 -3.4061 -0.2880 C.3 1 UNL11111111111 -0.5209 25 C 5.3421 0.9486 0.8739 C.3 1 UNL11111111111 0.1703 26 C -4.7041 0.7637 1.3868 C.3 1 UNL11111111111 -0.2738 27 C -3.4386 2.5072 0.1045 C.3 1 UNL11111111111 -0.4564 28 C -6.1052 0.8898 0.7820 C.3 1 UNL11111111111 -0.3461 29 C -6.4075 -0.2712 -0.1089 C.2 1 UNL11111111111 0.6527 30 H 0.8256 -1.0426 -1.5439 H 1 UNL11111111111 0.1433 31 H 0.2091 -0.3835 1.4031 H 1 UNL11111111111 0.1541 32 H 2.1585 0.6364 0.6864 H 1 UNL11111111111 0.1539 33 H -1.9939 0.8099 1.7762 H 1 UNL11111111111 0.1319 34 H 5.0333 -0.7719 -1.2666 H 1 UNL11111111111 0.1302 35 H 0.8081 1.6034 -1.9183 H 1 UNL11111111111 0.1385 36 H 1.5982 2.6221 -0.7105 H 1 UNL11111111111 0.1347 37 H -0.0585 1.9947 1.0189 H 1 UNL11111111111 0.1374 38 H -0.8682 2.6342 -0.4106 H 1 UNL11111111111 0.1359 39 H -0.7597 -2.5592 1.3059 H 1 UNL11111111111 0.1374 40 H -1.2526 -2.4014 -0.3900 H 1 UNL11111111111 0.1342 41 H 3.2966 -2.3639 -1.7131 H 1 UNL11111111111 0.1491 42 H 4.0193 -2.8090 -0.1673 H 1 UNL11111111111 0.1412 43 H -3.2872 -1.5714 0.3967 H 1 UNL11111111111 0.1537 44 H -2.6675 -1.4242 2.0423 H 1 UNL11111111111 0.1297 45 H 3.4186 2.6029 -1.4864 H 1 UNL11111111111 0.1392 46 H 4.9131 1.7125 -1.7352 H 1 UNL11111111111 0.1377 47 H -2.1220 -0.6641 -1.7034 H 1 UNL11111111111 0.1510 48 H -2.0839 1.0797 -1.9986 H 1 UNL11111111111 0.1397 49 H -0.6450 0.1040 -2.2858 H 1 UNL11111111111 0.1439 50 H 3.7396 -0.3791 1.5109 H 1 UNL11111111111 0.1718 51 H 5.2647 -1.1987 1.1760 H 1 UNL11111111111 0.1447 52 H -3.9067 0.5160 -0.6246 H 1 UNL11111111111 0.1438 53 H 2.3858 -0.7113 -2.8560 H 1 UNL11111111111 0.1467 54 H 2.4504 1.0252 -3.1474 H 1 UNL11111111111 0.1451 55 H 3.9269 0.0611 -3.2314 H 1 UNL11111111111 0.1421 56 H 5.0158 3.0412 0.3847 H 1 UNL11111111111 0.1469 57 H 3.5809 2.2299 1.0054 H 1 UNL11111111111 0.1474 58 H 0.6576 -3.6774 0.5147 H 1 UNL11111111111 0.1679 59 H 0.7960 -3.4095 -1.2280 H 1 UNL11111111111 0.1559 60 H 2.0993 -4.2053 -0.3414 H 1 UNL11111111111 0.1455 61 H 6.3216 0.9102 0.3483 H 1 UNL11111111111 0.1351 62 H 2.6664 -2.5490 1.7848 H 1 UNL11111111111 0.3121 63 H -4.5948 -0.2410 1.8433 H 1 UNL11111111111 0.1598 64 H -4.5869 1.4815 2.2201 H 1 UNL11111111111 0.1443 65 H -2.9790 2.9987 0.9684 H 1 UNL11111111111 0.1444 66 H -2.8097 2.7138 -0.7695 H 1 UNL11111111111 0.1469 67 H -4.4040 2.9905 -0.0773 H 1 UNL11111111111 0.1385 68 H 4.9681 1.2131 2.8072 H 1 UNL11111111111 0.3137 69 H -6.8739 0.9421 1.5843 H 1 UNL11111111111 0.1761 70 H -6.2127 1.8440 0.2201 H 1 UNL11111111111 0.1830 71 H -7.7434 -0.7126 -1.5018 H 1 UNL11111111111 0.3547 @BOND 1 1 10 1 2 1 62 1 3 2 25 1 4 2 68 1 5 3 29 1 6 3 71 1 7 4 29 2 8 5 6 1 9 5 7 1 10 5 10 1 11 5 30 1 12 6 8 1 13 6 15 1 14 6 31 1 15 7 9 1 16 7 13 1 17 7 32 1 18 8 11 1 19 8 14 1 20 8 19 1 21 9 12 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 24 1 26 11 17 1 27 11 21 1 28 11 33 1 29 12 16 1 30 12 20 1 31 12 34 1 32 13 14 1 33 13 35 1 34 13 36 1 35 14 37 1 36 14 38 1 37 15 17 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 23 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 25 1 51 20 50 1 52 20 51 1 53 21 26 1 54 21 27 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 25 1 60 23 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 24 60 1 65 25 61 1 66 26 28 1 67 26 63 1 68 26 64 1 69 27 65 1 70 27 66 1 71 27 67 1 72 28 29 1 73 28 69 1 74 28 70 1