@MOLECULE (3alpha,5beta,12alpha)-12-hydroxy-3-(sulfooxy)cholan-24-oic acid 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.9018 -1.9947 0.0869 S.O2 1 UNL11111111111 2.5580 2 O 1.1410 -0.6282 -1.7980 O.3 1 UNL11111111111 -0.5601 3 O -4.6692 -1.2715 -0.7054 O.3 1 UNL11111111111 -0.7329 4 O -7.1624 -1.2231 -0.6475 O.3 1 UNL11111111111 -0.8347 5 O -5.9721 -3.3617 -0.3376 O.2 1 UNL11111111111 -0.8778 6 O -5.8805 -1.6042 1.4640 O.2 1 UNL11111111111 -0.8721 7 O 9.2878 -1.3168 -0.3110 O.3 1 UNL11111111111 -0.5778 8 O 7.8273 -2.5436 0.8361 O.2 1 UNL11111111111 -0.5071 9 C 2.1237 0.8402 -0.1155 C.3 1 UNL11111111111 0.0045 10 C 1.1198 0.4224 0.9983 C.3 1 UNL11111111111 -0.1400 11 C -0.0822 1.3661 1.0583 C.3 1 UNL11111111111 -0.1291 12 C -0.8412 1.2179 -0.2865 C.3 1 UNL11111111111 -0.1312 13 C -2.1277 2.0828 -0.3062 C.3 1 UNL11111111111 0.0658 14 C 3.2684 -0.1829 0.1374 C.3 1 UNL11111111111 -0.1297 15 C 1.3973 0.7189 -1.4689 C.3 1 UNL11111111111 0.1370 16 C 0.0851 1.5282 -1.4756 C.3 1 UNL11111111111 -0.3533 17 C -3.0288 1.7078 0.9037 C.3 1 UNL11111111111 -0.1109 18 C 2.0041 0.2890 2.2453 C.3 1 UNL11111111111 -0.2783 19 C -0.9876 1.0021 2.2427 C.3 1 UNL11111111111 -0.2825 20 C 3.3331 -0.2741 1.6925 C.3 1 UNL11111111111 -0.2816 21 C -2.2637 1.8465 2.2307 C.3 1 UNL11111111111 -0.2826 22 C -2.9409 1.8549 -1.6061 C.3 1 UNL11111111111 -0.3008 23 C 2.6283 2.2787 0.0398 C.3 1 UNL11111111111 -0.4591 24 C 4.6449 0.1502 -0.4693 C.3 1 UNL11111111111 -0.0885 25 C -3.5975 0.2839 0.7885 C.3 1 UNL11111111111 -0.3547 26 C -1.7985 3.5854 -0.2429 C.3 1 UNL11111111111 -0.4699 27 C -3.4771 0.4301 -1.7357 C.3 1 UNL11111111111 -0.3039 28 C -4.3616 0.1131 -0.5235 C.3 1 UNL11111111111 0.2234 29 C 5.6441 -0.9733 -0.1166 C.3 1 UNL11111111111 -0.2744 30 C 4.5580 0.2865 -1.9942 C.3 1 UNL11111111111 -0.4558 31 C 7.0919 -0.5092 -0.3008 C.3 1 UNL11111111111 -0.3445 32 C 8.0338 -1.5749 0.1550 C.2 1 UNL11111111111 0.6468 33 H 0.7353 -0.6029 0.7601 H 1 UNL11111111111 0.1330 34 H 0.2594 2.4183 1.1809 H 1 UNL11111111111 0.1435 35 H -1.1650 0.1501 -0.3756 H 1 UNL11111111111 0.1389 36 H 2.9413 -1.1679 -0.2767 H 1 UNL11111111111 0.1540 37 H 2.0516 1.0308 -2.3149 H 1 UNL11111111111 0.1412 38 H -0.4452 1.3085 -2.4240 H 1 UNL11111111111 0.1548 39 H 0.3265 2.6058 -1.5018 H 1 UNL11111111111 0.1508 40 H -3.8884 2.4223 0.9218 H 1 UNL11111111111 0.1304 41 H 1.5584 -0.3767 2.9991 H 1 UNL11111111111 0.1363 42 H 2.1539 1.2615 2.7400 H 1 UNL11111111111 0.1364 43 H -0.4416 1.1586 3.1924 H 1 UNL11111111111 0.1397 44 H -1.2405 -0.0748 2.2182 H 1 UNL11111111111 0.1415 45 H 4.1868 0.2977 2.0877 H 1 UNL11111111111 0.1361 46 H 3.4790 -1.3179 2.0105 H 1 UNL11111111111 0.1381 47 H -2.9188 1.5497 3.0723 H 1 UNL11111111111 0.1408 48 H -2.0136 2.9094 2.4088 H 1 UNL11111111111 0.1373 49 H -2.3207 2.1018 -2.4874 H 1 UNL11111111111 0.1424 50 H -3.7841 2.5727 -1.6351 H 1 UNL11111111111 0.1393 51 H 3.3059 2.5557 -0.7746 H 1 UNL11111111111 0.1449 52 H 3.1760 2.4059 0.9811 H 1 UNL11111111111 0.1530 53 H 1.8088 3.0051 0.0445 H 1 UNL11111111111 0.1456 54 H 5.0106 1.1101 -0.0360 H 1 UNL11111111111 0.1322 55 H -2.7885 -0.4697 0.8518 H 1 UNL11111111111 0.1626 56 H -4.2544 0.0778 1.6607 H 1 UNL11111111111 0.1762 57 H -1.1436 3.8201 0.6032 H 1 UNL11111111111 0.1513 58 H -2.7050 4.1898 -0.1295 H 1 UNL11111111111 0.1437 59 H -1.2916 3.9255 -1.1519 H 1 UNL11111111111 0.1454 60 H -4.0532 0.3101 -2.6717 H 1 UNL11111111111 0.1487 61 H -2.6517 -0.3057 -1.8075 H 1 UNL11111111111 0.1623 62 H -5.3066 0.6989 -0.5447 H 1 UNL11111111111 0.1228 63 H 0.4804 -1.0234 -1.1989 H 1 UNL11111111111 0.3131 64 H 5.5000 -1.3156 0.9281 H 1 UNL11111111111 0.1583 65 H 5.4423 -1.8667 -0.7394 H 1 UNL11111111111 0.1551 66 H 3.9590 -0.5242 -2.4318 H 1 UNL11111111111 0.1616 67 H 5.5457 0.2552 -2.4643 H 1 UNL11111111111 0.1406 68 H 4.0930 1.2331 -2.2886 H 1 UNL11111111111 0.1383 69 H 7.2951 -0.2410 -1.3605 H 1 UNL11111111111 0.1819 70 H 7.2858 0.4229 0.2738 H 1 UNL11111111111 0.1777 71 H -7.6604 -1.7387 -1.2985 H 1 UNL11111111111 0.3923 72 H 9.9603 -1.9853 -0.0370 H 1 UNL11111111111 0.3554 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 15 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 14 1 14 9 15 1 15 9 23 1 16 10 11 1 17 10 18 1 18 10 33 1 19 11 12 1 20 11 19 1 21 11 34 1 22 12 13 1 23 12 16 1 24 12 35 1 25 13 17 1 26 13 22 1 27 13 26 1 28 14 20 1 29 14 24 1 30 14 36 1 31 15 16 1 32 15 37 1 33 16 38 1 34 16 39 1 35 17 21 1 36 17 25 1 37 17 40 1 38 18 20 1 39 18 41 1 40 18 42 1 41 19 21 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 29 1 55 24 30 1 56 24 54 1 57 25 28 1 58 25 55 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