@MOLECULE (3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-yl hydrogen sulfate 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.2373 -1.4316 0.2403 S.O2 1 UNL1111111111 2.5468 2 O 0.3921 0.1264 1.8577 O.3 1 UNL1111111111 -0.5606 3 O 2.5305 -2.0233 -1.6622 O.3 1 UNL1111111111 -0.5605 4 O 6.5886 -2.6834 1.2334 O.3 1 UNL1111111111 -0.5709 5 O -5.8960 -0.5778 0.6368 O.3 1 UNL1111111111 -0.7038 6 O -8.3854 -0.3646 0.7521 O.3 1 UNL1111111111 -0.8297 7 O -7.3176 -1.5289 -1.1851 O.2 1 UNL1111111111 -0.8711 8 O -7.3321 -2.5620 1.1152 O.2 1 UNL1111111111 -0.8757 9 C 0.4236 1.4399 -0.1977 C.3 1 UNL1111111111 0.0006 10 C 1.0162 0.2691 -1.0341 C.3 1 UNL1111111111 -0.1218 11 C 2.5401 0.3340 -1.0967 C.3 1 UNL1111111111 -0.1883 12 C 3.0764 0.1652 0.3462 C.3 1 UNL1111111111 -0.1296 13 C 4.6353 0.1765 0.3662 C.3 1 UNL1111111111 0.0627 14 C -1.0969 1.1943 -0.4134 C.3 1 UNL1111111111 -0.1341 15 C 0.9313 1.2774 1.2474 C.3 1 UNL1111111111 0.1392 16 C 2.4733 1.2219 1.2888 C.3 1 UNL1111111111 -0.3458 17 C 5.1139 -0.9844 -0.5492 C.3 1 UNL1111111111 -0.1050 18 C 0.2262 0.3261 -2.3484 C.3 1 UNL1111111111 -0.2778 19 C 3.0809 -0.7744 -2.0205 C.3 1 UNL1111111111 0.1529 20 C -1.1876 0.7735 -1.9104 C.3 1 UNL1111111111 -0.2826 21 C 4.6130 -0.8188 -1.9886 C.3 1 UNL1111111111 -0.3583 22 C 5.1200 -0.1412 1.8028 C.3 1 UNL1111111111 -0.2823 23 C 0.8367 2.8221 -0.7133 C.3 1 UNL1111111111 -0.4577 24 C -2.0428 2.3626 -0.0889 C.3 1 UNL1111111111 -0.0935 25 C 6.6403 -1.1422 -0.5287 C.3 1 UNL1111111111 -0.3113 26 C 5.1875 1.5342 -0.0805 C.3 1 UNL1111111111 -0.4568 27 C 6.6383 -0.3289 1.8802 C.3 1 UNL1111111111 -0.3353 28 C 7.1204 -1.4083 0.9036 C.3 1 UNL1111111111 0.1662 29 C -3.5031 2.0189 -0.4629 C.3 1 UNL1111111111 -0.2900 30 C -1.9629 2.7506 1.3922 C.3 1 UNL1111111111 -0.4558 31 C -4.0590 0.8160 0.3025 C.3 1 UNL1111111111 -0.2907 32 C -5.4662 0.4906 -0.2045 C.3 1 UNL1111111111 0.0471 33 H 0.7440 -0.7031 -0.5406 H 1 UNL1111111111 0.1470 34 H 2.8664 1.3159 -1.5076 H 1 UNL1111111111 0.1473 35 H 2.7487 -0.8392 0.7167 H 1 UNL1111111111 0.1341 36 H -1.3882 0.3274 0.2288 H 1 UNL1111111111 0.1520 37 H 0.5506 2.0839 1.9138 H 1 UNL1111111111 0.1390 38 H 2.8772 2.2227 1.0538 H 1 UNL1111111111 0.1483 39 H 2.7769 1.0050 2.3320 H 1 UNL1111111111 0.1537 40 H 4.6902 -1.9381 -0.1312 H 1 UNL1111111111 0.1482 41 H 0.6696 1.0379 -3.0600 H 1 UNL1111111111 0.1319 42 H 0.2087 -0.6541 -2.8512 H 1 UNL1111111111 0.1475 43 H 2.6978 -0.6458 -3.0598 H 1 UNL1111111111 0.1390 44 H -1.9174 -0.0408 -2.0350 H 1 UNL1111111111 0.1359 45 H -1.5351 1.6085 -2.5369 H 1 UNL1111111111 0.1323 46 H 4.9695 -1.6612 -2.6131 H 1 UNL1111111111 0.1563 47 H 5.0299 0.0955 -2.4456 H 1 UNL1111111111 0.1491 48 H 4.8149 0.6664 2.4932 H 1 UNL1111111111 0.1382 49 H 4.6179 -1.0605 2.1629 H 1 UNL1111111111 0.1438 50 H 0.4366 3.6208 -0.0795 H 1 UNL1111111111 0.1432 51 H 0.4642 2.9908 -1.7305 H 1 UNL1111111111 0.1518 52 H 1.9245 2.9437 -0.7450 H 1 UNL1111111111 0.1457 53 H -1.7466 3.2485 -0.7034 H 1 UNL1111111111 0.1321 54 H 6.9338 -1.9963 -1.1721 H 1 UNL1111111111 0.1552 55 H 7.1432 -0.2521 -0.9420 H 1 UNL1111111111 0.1414 56 H 4.9415 2.3226 0.6388 H 1 UNL1111111111 0.1431 57 H 6.2786 1.5139 -0.1746 H 1 UNL1111111111 0.1449 58 H 4.7868 1.8375 -1.0532 H 1 UNL1111111111 0.1451 59 H 6.9326 -0.5894 2.9140 H 1 UNL1111111111 0.1380 60 H 7.1514 0.6261 1.6580 H 1 UNL1111111111 0.1488 61 H 8.2282 -1.5180 0.9425 H 1 UNL1111111111 0.1110 62 H 0.6490 -0.6827 1.3701 H 1 UNL1111111111 0.3161 63 H -4.1356 2.9079 -0.2733 H 1 UNL1111111111 0.1338 64 H -3.5676 1.8348 -1.5524 H 1 UNL1111111111 0.1367 65 H 2.9996 -2.4126 -0.8975 H 1 UNL1111111111 0.3164 66 H -1.0564 3.3260 1.6074 H 1 UNL1111111111 0.1409 67 H -2.8171 3.3642 1.6951 H 1 UNL1111111111 0.1406 68 H -1.9472 1.8621 2.0381 H 1 UNL1111111111 0.1607 69 H -3.4038 -0.0702 0.1865 H 1 UNL1111111111 0.1608 70 H -4.0829 1.0150 1.3916 H 1 UNL1111111111 0.1593 71 H 6.4994 -2.7920 2.1961 H 1 UNL1111111111 0.3148 72 H -5.4575 0.1621 -1.2620 H 1 UNL1111111111 0.1351 73 H -6.1670 1.3351 -0.0681 H 1 UNL1111111111 0.1221 74 H -8.8299 -0.5775 1.5861 H 1 UNL1111111111 0.3921 @BOND 1 1 5 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 15 1 6 2 62 1 7 3 19 1 8 3 65 1 9 4 28 1 10 4 71 1 11 5 32 1 12 6 74 1 13 9 10 1 14 9 14 1 15 9 15 1 16 9 23 1 17 10 11 1 18 10 18 1 19 10 33 1 20 11 12 1 21 11 19 1 22 11 34 1 23 12 13 1 24 12 16 1 25 12 35 1 26 13 17 1 27 13 22 1 28 13 26 1 29 14 20 1 30 14 24 1 31 14 36 1 32 15 16 1 33 15 37 1 34 16 38 1 35 16 39 1 36 17 21 1 37 17 25 1 38 17 40 1 39 18 20 1 40 18 41 1 41 18 42 1 42 19 21 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 22 27 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 29 1 55 24 30 1 56 24 53 1 57 25 28 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 27 28 1 64 27 59 1 65 27 60 1 66 28 61 1 67 29 31 1 68 29 63 1 69 29 64 1 70 30 66 1 71 30 67 1 72 30 68 1 73 31 32 1 74 31 69 1 75 31 70 1 76 32 72 1 77 32 73 1