@MOLECULE 2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.2355 2.2709 -0.0197 S.O2 1 UNL11 2.4115 2 O -1.2271 -0.7361 1.9431 O.3 1 UNL11 -0.5591 3 O -2.6634 1.6814 -2.4410 O.2 1 UNL11 -0.4581 4 O -5.3684 3.5292 2.1427 O.3 1 UNL11 -0.5690 5 O 5.4172 -2.3931 -0.0762 O.2 1 UNL11 -0.5583 6 O 5.4476 2.3380 -1.4737 O.3 1 UNL11 -0.8464 7 O 7.2128 3.3225 -0.0106 O.2 1 UNL11 -0.8881 8 O 5.2066 2.2341 0.9946 O.2 1 UNL11 -0.9310 9 N 5.3506 -0.5278 1.1924 N.am 1 UNL11 -0.6192 10 C -1.1761 -1.7431 -0.2761 C.3 1 UNL11 0.0028 11 C -1.5652 -0.4146 -0.9889 C.3 1 UNL11 -0.1161 12 C -3.7506 -0.2895 0.1902 C.3 1 UNL11 -0.1122 13 C -3.0720 -0.3255 -1.2033 C.3 1 UNL11 -0.2512 14 C -5.2907 -0.1530 0.0541 C.3 1 UNL11 0.0618 15 C 0.3750 -1.6391 -0.3153 C.3 1 UNL11 -0.1258 16 C -1.8151 -1.7213 1.1248 C.3 1 UNL11 0.1351 17 C -3.3406 -1.5049 1.0391 C.3 1 UNL11 -0.3471 18 C -0.6496 -0.3832 -2.2192 C.3 1 UNL11 -0.2749 19 C -5.6344 1.1332 -0.7540 C.3 1 UNL11 -0.0972 20 C 0.6633 -1.0253 -1.7176 C.3 1 UNL11 -0.2828 21 C -3.4647 0.9150 -1.9722 C.2 1 UNL11 0.4777 22 C -5.9689 -0.0461 1.4415 C.3 1 UNL11 -0.2932 23 C -4.9490 1.1350 -2.1286 C.3 1 UNL11 -0.4056 24 C -1.6634 -2.9912 -1.0194 C.3 1 UNL11 -0.4593 25 C 1.1616 -2.9424 -0.0941 C.3 1 UNL11 -0.0899 26 C -5.2460 2.4142 0.0021 C.3 1 UNL11 -0.3552 27 C -5.9048 -1.3714 -0.6570 C.3 1 UNL11 -0.4672 28 C -5.5599 1.2084 2.2099 C.3 1 UNL11 -0.3012 29 C -5.9040 2.4541 1.3867 C.3 1 UNL11 0.1690 30 C 2.6790 -2.7125 -0.2586 C.3 1 UNL11 -0.2688 31 C 0.8725 -3.5464 1.2857 C.3 1 UNL11 -0.4556 32 C 3.2548 -1.7146 0.7494 C.3 1 UNL11 -0.3598 33 C 4.7464 -1.5999 0.5538 C.2 1 UNL11 0.5928 34 C 6.7703 -0.2645 0.9706 C.3 1 UNL11 -0.0302 35 C 7.0027 0.6891 -0.2200 C.3 1 UNL11 -0.6307 36 H -1.2612 0.4473 -0.3386 H 1 UNL11 0.1408 37 H -3.3832 0.6279 0.7209 H 1 UNL11 0.1471 38 H -3.4251 -1.2145 -1.7798 H 1 UNL11 0.1687 39 H 0.6793 -0.9115 0.4756 H 1 UNL11 0.1502 40 H -1.5852 -2.6492 1.6972 H 1 UNL11 0.1416 41 H -3.7240 -1.3763 2.0721 H 1 UNL11 0.1590 42 H -3.8129 -2.4242 0.6500 H 1 UNL11 0.1490 43 H -1.0793 -0.9430 -3.0627 H 1 UNL11 0.1337 44 H -0.4963 0.6465 -2.5845 H 1 UNL11 0.1586 45 H -6.7409 1.1466 -0.9148 H 1 UNL11 0.1389 46 H 1.0088 -1.7943 -2.4252 H 1 UNL11 0.1363 47 H 1.4689 -0.2785 -1.6506 H 1 UNL11 0.1357 48 H -5.7420 -0.9454 2.0440 H 1 UNL11 0.1435 49 H -7.0690 -0.0566 1.3101 H 1 UNL11 0.1395 50 H -5.1410 2.0914 -2.6570 H 1 UNL11 0.1734 51 H -5.3767 0.3507 -2.7821 H 1 UNL11 0.1651 52 H -1.3901 -3.9070 -0.4835 H 1 UNL11 0.1460 53 H -2.7501 -3.0035 -1.1482 H 1 UNL11 0.1414 54 H -1.2175 -3.0519 -2.0198 H 1 UNL11 0.1556 55 H 0.8586 -3.6832 -0.8752 H 1 UNL11 0.1330 56 H -5.5391 3.3029 -0.5862 H 1 UNL11 0.1438 57 H -4.1459 2.4894 0.1130 H 1 UNL11 0.1651 58 H -5.4459 -1.5554 -1.6331 H 1 UNL11 0.1458 59 H -5.7832 -2.2847 -0.0640 H 1 UNL11 0.1480 60 H -6.9792 -1.2374 -0.8240 H 1 UNL11 0.1455 61 H -4.4790 1.2039 2.4517 H 1 UNL11 0.1617 62 H -6.0702 1.2542 3.1910 H 1 UNL11 0.1514 63 H -7.0027 2.6055 1.3128 H 1 UNL11 0.1094 64 H -1.4127 0.1643 1.6111 H 1 UNL11 0.3152 65 H 2.9038 -2.3715 -1.2878 H 1 UNL11 0.1459 66 H 3.2118 -3.6821 -0.1629 H 1 UNL11 0.1573 67 H 1.6417 -4.2705 1.5757 H 1 UNL11 0.1456 68 H -0.0862 -4.0738 1.2999 H 1 UNL11 0.1352 69 H 0.8315 -2.7729 2.0636 H 1 UNL11 0.1576 70 H 2.7603 -0.7272 0.6422 H 1 UNL11 0.1713 71 H 3.0409 -2.0482 1.7866 H 1 UNL11 0.1751 72 H -5.4366 4.3707 1.6574 H 1 UNL11 0.3145 73 H 4.8095 0.2346 1.5960 H 1 UNL11 0.3434 74 H 7.2114 0.1443 1.9093 H 1 UNL11 0.1434 75 H 7.2998 -1.2316 0.7669 H 1 UNL11 0.1725 76 H 8.0921 0.8038 -0.3959 H 1 UNL11 0.1928 77 H 6.6245 0.1947 -1.1479 H 1 UNL11 0.2133 78 H 4.8358 3.0653 -1.6314 H 1 UNL11 0.3917 @BOND 1 1 6 1 2 1 7 2 3 1 8 2 4 1 35 1 5 2 16 1 6 2 64 1 7 3 21 2 8 4 29 1 9 4 72 1 10 5 33 2 11 6 78 1 12 9 33 am 13 9 34 1 14 9 73 1 15 10 11 1 16 10 24 1 17 11 13 1 18 11 18 1 19 11 36 1 20 12 13 1 21 12 17 1 22 12 37 1 23 13 21 1 24 13 38 1 25 14 12 1 26 14 22 1 27 14 27 1 28 15 10 1 29 15 20 1 30 15 25 1 31 15 39 1 32 16 10 1 33 16 17 1 34 16 40 1 35 17 41 1 36 17 42 1 37 18 20 1 38 18 43 1 39 18 44 1 40 19 14 1 41 19 23 1 42 19 26 1 43 19 45 1 44 20 46 1 45 20 47 1 46 21 23 1 47 22 28 1 48 22 48 1 49 22 49 1 50 23 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 55 25 30 1 56 25 31 1 57 25 55 1 58 26 29 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 64 28 29 1 65 28 61 1 66 28 62 1 67 29 63 1 68 30 32 1 69 30 65 1 70 30 66 1 71 31 67 1 72 31 68 1 73 31 69 1 74 32 33 1 75 32 70 1 76 32 71 1 77 34 35 1 78 34 74 1 79 34 75 1 80 35 76 1 81 35 77 1