@MOLECULE 2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid 77 80 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.3372 3.3382 -0.3523 S.O2 1 UNL1111111111 2.4158 2 O 3.5472 -2.7567 -1.3550 O.2 1 UNL1111111111 -0.4663 3 O 6.1852 0.4627 2.3833 O.3 1 UNL1111111111 -0.5747 4 O -4.8332 -0.2936 1.4850 O.2 1 UNL1111111111 -0.5408 5 O -2.4509 4.2636 1.0144 O.3 1 UNL1111111111 -0.8441 6 O -3.1305 4.0077 -1.3513 O.2 1 UNL1111111111 -0.9217 7 O -0.9396 3.0892 -0.5955 O.2 1 UNL1111111111 -0.9096 8 N -4.5592 0.0798 -0.7165 N.am 1 UNL1111111111 -0.6243 9 C -0.3335 -1.5882 0.1447 C.3 1 UNL1111111111 0.0582 10 C 1.0335 -2.1698 -0.3225 C.3 1 UNL1111111111 -0.1163 11 C 2.1771 -0.0085 0.1714 C.3 1 UNL1111111111 -0.1160 12 C 1.8995 -1.0721 -0.9275 C.3 1 UNL1111111111 -0.2482 13 C 3.0560 1.1378 -0.3981 C.3 1 UNL1111111111 0.0571 14 C -1.0456 -2.9036 0.5753 C.3 1 UNL1111111111 -0.1512 15 C -0.0563 -0.6053 1.2869 C.3 1 UNL1111111111 -0.2976 16 C 0.8748 0.5187 0.8029 C.3 1 UNL1111111111 -0.2802 17 C 0.6318 -3.3682 -1.1995 C.3 1 UNL1111111111 -0.2765 18 C 4.3972 0.5549 -0.9370 C.3 1 UNL1111111111 -0.0945 19 C -0.6766 -3.8984 -0.5565 C.3 1 UNL1111111111 -0.2733 20 C 3.2299 -1.5962 -1.4126 C.2 1 UNL1111111111 0.4802 21 C 3.3892 2.1837 0.6936 C.3 1 UNL1111111111 -0.2975 22 C 4.1563 -0.5475 -1.9813 C.3 1 UNL1111111111 -0.4054 23 C -1.0803 -0.8834 -0.9909 C.3 1 UNL1111111111 -0.4688 24 C -2.5350 -2.7804 0.9396 C.3 1 UNL1111111111 -0.1040 25 C 5.2766 -0.0121 0.1903 C.3 1 UNL1111111111 -0.3572 26 C 2.3369 1.8884 -1.5302 C.3 1 UNL1111111111 -0.4784 27 C 4.2314 1.6105 1.8305 C.3 1 UNL1111111111 -0.2999 28 C 5.5400 1.0503 1.2633 C.3 1 UNL1111111111 0.1710 29 C -3.5079 -2.8705 -0.2519 C.3 1 UNL1111111111 -0.2726 30 C -2.8913 -3.8699 1.9651 C.3 1 UNL1111111111 -0.4471 31 C -4.8686 -2.2378 0.0679 C.3 1 UNL1111111111 -0.3765 32 C -4.7487 -0.7622 0.3679 C.2 1 UNL1111111111 0.5963 33 C -4.4375 1.5246 -0.4972 C.3 1 UNL1111111111 -0.0204 34 C -3.1212 1.8709 0.2299 C.3 1 UNL1111111111 -0.6350 35 H 1.5794 -2.5776 0.5665 H 1 UNL1111111111 0.1499 36 H 2.7568 -0.5140 0.9859 H 1 UNL1111111111 0.1466 37 H 1.3689 -0.5992 -1.7878 H 1 UNL1111111111 0.1669 38 H -0.5244 -3.2554 1.5057 H 1 UNL1111111111 0.1451 39 H -0.9983 -0.1763 1.6719 H 1 UNL1111111111 0.1341 40 H 0.4022 -1.1321 2.1443 H 1 UNL1111111111 0.1404 41 H 1.1216 1.1735 1.6611 H 1 UNL1111111111 0.1405 42 H 0.3405 1.1723 0.0827 H 1 UNL1111111111 0.1675 43 H 0.4749 -3.0749 -2.2469 H 1 UNL1111111111 0.1315 44 H 1.4266 -4.1326 -1.2120 H 1 UNL1111111111 0.1557 45 H 4.9541 1.3891 -1.4298 H 1 UNL1111111111 0.1389 46 H -0.5382 -4.9108 -0.1491 H 1 UNL1111111111 0.1335 47 H -1.4704 -3.9765 -1.3106 H 1 UNL1111111111 0.1295 48 H 3.9208 3.0371 0.2292 H 1 UNL1111111111 0.1393 49 H 2.4529 2.6175 1.0943 H 1 UNL1111111111 0.1493 50 H 3.7227 -0.1218 -2.9061 H 1 UNL1111111111 0.1648 51 H 5.1166 -1.0073 -2.2897 H 1 UNL1111111111 0.1700 52 H -1.1876 -1.5355 -1.8638 H 1 UNL1111111111 0.1442 53 H -2.0800 -0.5793 -0.6683 H 1 UNL1111111111 0.1381 54 H -0.5520 0.0181 -1.3288 H 1 UNL1111111111 0.1592 55 H -2.6721 -1.7834 1.4335 H 1 UNL1111111111 0.1465 56 H 4.7971 -0.8974 0.6546 H 1 UNL1111111111 0.1656 57 H 6.2307 -0.3832 -0.2252 H 1 UNL1111111111 0.1410 58 H 2.9609 2.6831 -1.9494 H 1 UNL1111111111 0.1410 59 H 2.0469 1.2299 -2.3523 H 1 UNL1111111111 0.1405 60 H 1.4112 2.3683 -1.1677 H 1 UNL1111111111 0.1820 61 H 4.4511 2.3845 2.5894 H 1 UNL1111111111 0.1486 62 H 3.6881 0.8159 2.3775 H 1 UNL1111111111 0.1586 63 H 6.2015 1.8593 0.8842 H 1 UNL1111111111 0.1095 64 H -3.6574 -3.9337 -0.5291 H 1 UNL1111111111 0.1520 65 H -3.0705 -2.3959 -1.1476 H 1 UNL1111111111 0.1425 66 H -2.6955 -4.8713 1.5681 H 1 UNL1111111111 0.1448 67 H -2.3083 -3.7552 2.8861 H 1 UNL1111111111 0.1459 68 H -3.9476 -3.8211 2.2502 H 1 UNL1111111111 0.1442 69 H -5.3154 -2.7378 0.9573 H 1 UNL1111111111 0.1845 70 H -5.5819 -2.4172 -0.7590 H 1 UNL1111111111 0.1598 71 H 6.9551 -0.0660 2.1098 H 1 UNL1111111111 0.3141 72 H -4.4125 -0.2691 -1.6449 H 1 UNL1111111111 0.3108 73 H -4.5343 2.0395 -1.4832 H 1 UNL1111111111 0.1602 74 H -5.3036 1.8686 0.1234 H 1 UNL1111111111 0.1601 75 H -2.4101 1.0114 0.1678 H 1 UNL1111111111 0.2128 76 H -3.3269 1.9287 1.3274 H 1 UNL1111111111 0.2189 77 H -2.4055 5.2211 0.9185 H 1 UNL1111111111 0.3903 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 34 1 5 2 20 2 6 3 28 1 7 3 71 1 8 4 32 2 9 5 77 1 10 8 32 am 11 8 33 1 12 8 72 1 13 9 10 1 14 9 14 1 15 9 15 1 16 9 23 1 17 10 12 1 18 10 17 1 19 10 35 1 20 11 12 1 21 11 13 1 22 11 16 1 23 11 36 1 24 12 20 1 25 12 37 1 26 13 18 1 27 13 21 1 28 13 26 1 29 14 19 1 30 14 24 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 16 42 1 37 17 19 1 38 17 43 1 39 17 44 1 40 18 22 1 41 18 25 1 42 18 45 1 43 19 46 1 44 19 47 1 45 20 22 1 46 21 27 1 47 21 48 1 48 21 49 1 49 22 50 1 50 22 51 1 51 23 52 1 52 23 53 1 53 23 54 1 54 24 29 1 55 24 30 1 56 24 55 1 57 25 28 1 58 25 56 1 59 25 57 1 60 26 58 1 61 26 59 1 62 26 60 1 63 27 28 1 64 27 61 1 65 27 62 1 66 28 63 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 76 33 34 1 77 33 73 1 78 33 74 1 79 34 75 1 80 34 76 1