@MOLECULE (3alpha,5beta,7alpha)-7-hydroxy-3-(sulfooxy)cholan-24-oic acid 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.8472 2.0326 0.1729 S.O2 1 UNL1111111111 2.5504 2 O -0.7142 -0.6699 -2.5246 O.3 1 UNL1111111111 -0.5719 3 O -4.5449 1.3023 -0.5259 O.3 1 UNL1111111111 -0.7709 4 O -6.0084 3.1814 -0.9863 O.3 1 UNL1111111111 -0.7997 5 O -6.9573 1.1258 0.1271 O.2 1 UNL1111111111 -0.8761 6 O -5.4536 2.6453 1.4044 O.2 1 UNL1111111111 -0.8652 7 O 6.8808 3.6506 -0.8810 O.3 1 UNL1111111111 -0.5760 8 O 8.2504 1.9554 -0.4283 O.2 1 UNL1111111111 -0.5094 9 C 1.5293 -1.0495 -0.7344 C.3 1 UNL1111111111 -0.1467 10 C 2.3366 -1.0212 0.6005 C.3 1 UNL1111111111 0.0753 11 C 0.2373 -1.8530 -0.5992 C.3 1 UNL1111111111 -0.1914 12 C -0.6473 -1.1474 0.4561 C.3 1 UNL1111111111 -0.1265 13 C -1.9884 -1.9017 0.6399 C.3 1 UNL1111111111 0.0590 14 C 3.6192 -0.2694 0.1275 C.3 1 UNL1111111111 -0.1416 15 C -2.7477 -1.9492 -0.7177 C.3 1 UNL1111111111 -0.1064 16 C 1.4694 -0.2683 1.6172 C.3 1 UNL1111111111 -0.2993 17 C 0.1103 -0.9694 1.7866 C.3 1 UNL1111111111 -0.2820 18 C -0.4934 -1.9472 -1.9503 C.3 1 UNL1111111111 0.1523 19 C 2.5628 -1.5037 -1.7731 C.3 1 UNL1111111111 -0.2876 20 C 3.8837 -0.8622 -1.2881 C.3 1 UNL1111111111 -0.2753 21 C -1.8874 -2.5722 -1.8266 C.3 1 UNL1111111111 -0.3169 22 C -2.8902 -1.2030 1.6885 C.3 1 UNL1111111111 -0.2927 23 C 2.6853 -2.4174 1.1249 C.3 1 UNL1111111111 -0.4593 24 C -3.2457 -0.5595 -1.1551 C.3 1 UNL1111111111 -0.3203 25 C 4.8583 -0.3835 1.0309 C.3 1 UNL1111111111 -0.0919 26 C -1.7662 -3.3416 1.1402 C.3 1 UNL1111111111 -0.4706 27 C -3.3573 0.1813 1.2454 C.3 1 UNL1111111111 -0.3384 28 C -4.1430 0.0131 -0.0573 C.3 1 UNL1111111111 0.2186 29 C 6.0861 0.2998 0.3912 C.3 1 UNL1111111111 -0.2718 30 C 4.6013 0.2074 2.4222 C.3 1 UNL1111111111 -0.4536 31 C 5.8740 1.7900 0.1155 C.3 1 UNL1111111111 -0.3415 32 C 7.1349 2.4020 -0.3994 C.2 1 UNL1111111111 0.6457 33 H 1.2474 0.0115 -0.9721 H 1 UNL1111111111 0.1363 34 H 0.4702 -2.8889 -0.2601 H 1 UNL1111111111 0.1508 35 H -0.8884 -0.1269 0.0605 H 1 UNL1111111111 0.1524 36 H 3.3583 0.8092 0.0265 H 1 UNL1111111111 0.1341 37 H -3.6458 -2.6029 -0.5773 H 1 UNL1111111111 0.1305 38 H 1.3170 0.7775 1.2930 H 1 UNL1111111111 0.1392 39 H 1.9753 -0.2088 2.5973 H 1 UNL1111111111 0.1408 40 H -0.5091 -0.3759 2.4866 H 1 UNL1111111111 0.1383 41 H 0.2600 -1.9520 2.2705 H 1 UNL1111111111 0.1409 42 H 0.1239 -2.5230 -2.6821 H 1 UNL1111111111 0.1124 43 H 2.6430 -2.6022 -1.8053 H 1 UNL1111111111 0.1395 44 H 2.3035 -1.1830 -2.7921 H 1 UNL1111111111 0.1323 45 H 4.2214 -0.0762 -1.9798 H 1 UNL1111111111 0.1346 46 H 4.6851 -1.6169 -1.2568 H 1 UNL1111111111 0.1382 47 H -2.4097 -2.4629 -2.8003 H 1 UNL1111111111 0.1587 48 H -1.7839 -3.6601 -1.6548 H 1 UNL1111111111 0.1438 49 H -3.7727 -1.8421 1.8925 H 1 UNL1111111111 0.1413 50 H -2.3596 -1.1292 2.6549 H 1 UNL1111111111 0.1416 51 H 1.7911 -3.0316 1.2763 H 1 UNL1111111111 0.1472 52 H 3.2021 -2.3606 2.0890 H 1 UNL1111111111 0.1445 53 H 3.3354 -2.9576 0.4282 H 1 UNL1111111111 0.1477 54 H -3.7911 -0.6247 -2.1138 H 1 UNL1111111111 0.1521 55 H -2.3957 0.1227 -1.3636 H 1 UNL1111111111 0.1838 56 H 5.1131 -1.4670 1.1525 H 1 UNL1111111111 0.1388 57 H -2.7130 -3.8854 1.2262 H 1 UNL1111111111 0.1451 58 H -1.1244 -3.9149 0.4644 H 1 UNL1111111111 0.1470 59 H -1.2918 -3.3527 2.1273 H 1 UNL1111111111 0.1463 60 H -3.9652 0.6578 2.0400 H 1 UNL1111111111 0.1638 61 H -2.5012 0.8676 1.0921 H 1 UNL1111111111 0.1615 62 H -5.0599 -0.6065 0.0719 H 1 UNL1111111111 0.1281 63 H 0.1187 -0.1651 -2.5899 H 1 UNL1111111111 0.3138 64 H 6.3607 -0.2194 -0.5495 H 1 UNL1111111111 0.1481 65 H 6.9655 0.1646 1.0557 H 1 UNL1111111111 0.1567 66 H 5.5344 0.3202 2.9863 H 1 UNL1111111111 0.1477 67 H 3.9465 -0.4419 3.0147 H 1 UNL1111111111 0.1442 68 H 4.1243 1.1914 2.3673 H 1 UNL1111111111 0.1444 69 H 5.5521 2.3233 1.0393 H 1 UNL1111111111 0.1840 70 H 5.0467 1.9491 -0.6109 H 1 UNL1111111111 0.1825 71 H -5.3756 3.1409 -1.7227 H 1 UNL1111111111 0.3929 72 H 7.6798 4.1139 -1.2296 H 1 UNL1111111111 0.3557 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 18 1 6 2 63 1 7 3 28 1 8 4 71 1 9 7 32 1 10 7 72 1 11 8 32 2 12 9 10 1 13 9 11 1 14 9 19 1 15 9 33 1 16 10 14 1 17 10 16 1 18 10 23 1 19 11 12 1 20 11 18 1 21 11 34 1 22 12 13 1 23 12 17 1 24 12 35 1 25 13 15 1 26 13 22 1 27 13 26 1 28 14 20 1 29 14 25 1 30 14 36 1 31 15 21 1 32 15 24 1 33 15 37 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 40 1 38 17 41 1 39 18 21 1 40 18 42 1 41 19 20 1 42 19 43 1 43 19 44 1 44 20 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 22 27 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 23 53 1 54 24 28 1 55 24 54 1 56 24 55 1 57 25 29 1 58 25 30 1 59 25 56 1 60 26 57 1 61 26 58 1 62 26 59 1 63 27 28 1 64 27 60 1 65 27 61 1 66 28 62 1 67 29 31 1 68 29 64 1 69 29 65 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