@MOLECULE (3alpha,5alpha,6alpha)-3,6-dihydroxycholan-24-oic acid 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9551 3.0579 0.1294 O.3 1 UNL1111 -0.5608 2 O 5.8686 -0.2498 -2.3834 O.3 1 UNL1111 -0.5630 3 O -6.8676 0.3723 -2.5779 O.3 1 UNL1111 -0.5783 4 O -7.5632 0.7761 -0.5020 O.2 1 UNL1111 -0.5083 5 C -0.3964 0.7831 0.3041 C.3 1 UNL1111 -0.1412 6 C -1.1816 -0.4762 0.7864 C.3 1 UNL1111 0.0708 7 C 1.0851 0.7003 0.6722 C.3 1 UNL1111 -0.1147 8 C 1.6749 -0.5163 -0.0916 C.3 1 UNL1111 -0.1446 9 C 3.2048 -0.6549 0.1673 C.3 1 UNL1111 0.0686 10 C -2.6300 -0.0531 0.3921 C.3 1 UNL1111 -0.1457 11 C 3.8693 0.6710 -0.2901 C.3 1 UNL1111 -0.1817 12 C -0.6107 -1.6734 0.0143 C.3 1 UNL1111 -0.2998 13 C 0.9036 -1.8023 0.2622 C.3 1 UNL1111 -0.2746 14 C -1.2181 1.9565 0.8522 C.3 1 UNL1111 -0.2817 15 C 1.8029 1.9959 0.2770 C.3 1 UNL1111 -0.3529 16 C -2.6791 1.4569 0.7712 C.3 1 UNL1111 -0.2778 17 C 3.3122 1.8608 0.5124 C.3 1 UNL1111 0.1545 18 C 3.7716 -1.7859 -0.7258 C.3 1 UNL1111 -0.2883 19 C -1.0754 -0.7153 2.2958 C.3 1 UNL1111 -0.4589 20 C 5.3944 0.6235 -0.1780 C.3 1 UNL1111 -0.3354 21 C -3.7878 -0.8339 1.0345 C.3 1 UNL1111 -0.0905 22 C 3.4920 -0.9690 1.6396 C.3 1 UNL1111 -0.4583 23 C 5.3003 -1.8696 -0.6774 C.3 1 UNL1111 -0.3304 24 C 5.9745 -0.5302 -1.0034 C.3 1 UNL1111 0.1669 25 C -5.1530 -0.2411 0.6213 C.3 1 UNL1111 -0.2709 26 C -3.7389 -2.3230 0.6731 C.3 1 UNL1111 -0.4540 27 C -5.3963 -0.2890 -0.8889 C.3 1 UNL1111 -0.3419 28 C -6.7093 0.3368 -1.2246 C.2 1 UNL1111 0.6463 29 H -0.4628 0.8229 -0.8142 H 1 UNL1111 0.1370 30 H 1.1976 0.5447 1.7690 H 1 UNL1111 0.1433 31 H 1.5356 -0.3295 -1.1847 H 1 UNL1111 0.1346 32 H -2.7154 -0.1515 -0.7149 H 1 UNL1111 0.1320 33 H 3.6071 0.8307 -1.3660 H 1 UNL1111 0.1336 34 H -0.8075 -1.5609 -1.0672 H 1 UNL1111 0.1370 35 H -1.1122 -2.6096 0.3159 H 1 UNL1111 0.1378 36 H 1.0815 -2.0729 1.3194 H 1 UNL1111 0.1420 37 H 1.2916 -2.6475 -0.3366 H 1 UNL1111 0.1339 38 H -1.0671 2.8741 0.2652 H 1 UNL1111 0.1355 39 H -0.9340 2.1985 1.8882 H 1 UNL1111 0.1389 40 H 1.5998 2.2484 -0.7791 H 1 UNL1111 0.1446 41 H 1.4109 2.8472 0.8659 H 1 UNL1111 0.1575 42 H -3.1883 1.6052 1.7363 H 1 UNL1111 0.1374 43 H -3.2523 2.0258 0.0245 H 1 UNL1111 0.1341 44 H 3.5676 1.7995 1.5926 H 1 UNL1111 0.1441 45 H 3.4377 -1.6401 -1.7701 H 1 UNL1111 0.1331 46 H 3.3472 -2.7585 -0.4118 H 1 UNL1111 0.1399 47 H -1.4912 0.1239 2.8643 H 1 UNL1111 0.1487 48 H -1.6147 -1.6205 2.5927 H 1 UNL1111 0.1419 49 H -0.0356 -0.8392 2.6177 H 1 UNL1111 0.1479 50 H 5.8250 1.5840 -0.5309 H 1 UNL1111 0.1662 51 H 5.7110 0.5336 0.8766 H 1 UNL1111 0.1501 52 H -3.7097 -0.7399 2.1470 H 1 UNL1111 0.1392 53 H 3.0141 -0.2500 2.3131 H 1 UNL1111 0.1465 54 H 3.1284 -1.9654 1.9131 H 1 UNL1111 0.1449 55 H 4.5665 -0.9490 1.8530 H 1 UNL1111 0.1501 56 H 5.6320 -2.2162 0.3186 H 1 UNL1111 0.1459 57 H 5.6531 -2.6337 -1.3981 H 1 UNL1111 0.1502 58 H 7.0811 -0.5967 -0.8778 H 1 UNL1111 0.1343 59 H -5.9629 -0.7863 1.1477 H 1 UNL1111 0.1521 60 H -5.2351 0.8040 0.9820 H 1 UNL1111 0.1523 61 H -3.5767 -2.4780 -0.3985 H 1 UNL1111 0.1437 62 H -2.9283 -2.8339 1.2052 H 1 UNL1111 0.1439 63 H -4.6711 -2.8302 0.9465 H 1 UNL1111 0.1462 64 H 3.8736 3.2169 -0.8295 H 1 UNL1111 0.3122 65 H 4.9357 -0.2080 -2.6645 H 1 UNL1111 0.3120 66 H -4.5814 0.2300 -1.4421 H 1 UNL1111 0.1837 67 H -5.3725 -1.3367 -1.2616 H 1 UNL1111 0.1827 68 H -7.7187 0.7763 -2.8703 H 1 UNL1111 0.3555 @BOND 1 1 17 1 2 1 64 1 3 2 24 1 4 2 65 1 5 3 28 1 6 3 68 1 7 4 28 2 8 5 6 1 9 5 7 1 10 5 14 1 11 5 29 1 12 6 10 1 13 6 12 1 14 6 19 1 15 7 8 1 16 7 15 1 17 7 30 1 18 8 9 1 19 8 13 1 20 8 31 1 21 9 11 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 21 1 26 10 32 1 27 11 17 1 28 11 20 1 29 11 33 1 30 12 13 1 31 12 34 1 32 12 35 1 33 13 36 1 34 13 37 1 35 14 16 1 36 14 38 1 37 14 39 1 38 15 17 1 39 15 40 1 40 15 41 1 41 16 42 1 42 16 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 24 1 51 20 50 1 52 20 51 1 53 21 25 1 54 21 26 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 24 1 60 23 56 1 61 23 57 1 62 24 58 1 63 25 27 1 64 25 59 1 65 25 60 1 66 26 61 1 67 26 62 1 68 26 63 1 69 27 28 1 70 27 66 1 71 27 67 1