@MOLECULE 2-{[(3alpha,5beta,7alpha,8xi,9xi,14xi)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.5300 4.6507 1.3087 C.2 1 UNL1 0.5990 2 C 2.8566 3.5061 0.6880 C.2 1 UNL1 -0.5640 3 C 4.1422 3.1715 0.2806 C.1 1 UNL1 0.1701 4 C 5.2584 2.8458 -0.0748 C.1 1 UNL1 -0.2929 5 C 6.5658 2.4704 -0.4659 C.2 1 UNL1 0.6347 6 O 7.5752 3.1175 -0.3724 O.2 1 UNL1 -0.3633 7 N 6.6110 1.2017 -1.1168 N.am 1 UNL1 -0.3505 8 C 6.8310 0.0419 -0.7044 C.1 1 UNL1 0.2913 9 C 7.0041 -1.1695 -0.4286 C.1 1 UNL1 -0.4609 10 S 7.2410 -2.7920 -0.1387 S.3 1 UNL1 2.3188 11 O 6.1085 -3.5214 -0.6401 O.3 1 UNL1 -0.8574 12 O 7.1506 -2.8670 1.5133 O.3 1 UNL1 -0.3462 13 O 8.6025 -3.1386 -0.4514 O.3 1 UNL1 -0.8488 14 C 1.7966 2.5119 0.4988 C.2 1 UNL1 0.1149 15 C 1.0648 2.0284 1.5022 C.2 1 UNL1 -0.0582 16 C 0.1072 1.2072 1.8662 C.1 1 UNL1 -0.0318 17 C -0.8017 0.3455 1.8143 C.2 1 UNL1 -0.0034 18 C 1.5093 2.0008 -0.8551 C.2 1 UNL1 -0.5042 19 C 0.4922 1.0413 -0.9305 C.1 1 UNL1 0.0264 20 C -0.4065 0.2348 -0.7457 C.1 1 UNL1 -0.1488 21 C -1.4266 -0.5923 -0.2383 C.2 1 UNL1 0.1673 22 C -1.6258 -0.5397 1.1313 C.2 1 UNL1 -0.1013 23 C -2.5976 -1.3279 1.9577 C.2 1 UNL1 0.5072 24 C -3.9589 -0.9690 1.7421 C.1 1 UNL1 -0.1735 25 C -5.0863 -0.6875 1.3796 C.1 1 UNL1 0.0400 26 C -2.1804 -1.3962 -1.2062 C.2 1 UNL1 -0.5376 27 C -3.5274 -1.0726 -1.3619 C.1 1 UNL1 0.0816 28 C -4.7071 -0.7650 -1.3416 C.1 1 UNL1 -0.1549 29 C -5.9633 -0.4530 -0.8326 C.2 1 UNL1 0.2175 30 C -6.1559 -0.4099 0.5309 C.2 1 UNL1 0.0975 31 O -7.0673 -0.1868 -1.5670 O.2 1 UNL1 -0.5503 32 S -8.3580 0.1400 -0.4821 S.O2 1 UNL1 2.3950 33 O -8.6936 1.5147 -0.5793 O.2 1 UNL1 -0.7816 34 O -9.3080 -0.9079 -0.5873 O.2 1 UNL1 -0.7814 35 O -7.4197 -0.1011 0.9251 O.2 1 UNL1 -0.5382 36 C -1.5905 -2.3883 -1.8841 C.2 1 UNL1 0.5684 37 O -2.2218 -2.1853 2.7157 O.2 1 UNL1 -0.3440 38 C 2.1663 2.4161 -1.9452 C.3 1 UNL1 0.5632 @BOND 1 38 18 1 2 36 26 2 3 31 29 1 4 31 32 1 5 27 28 3 6 27 26 1 7 28 29 1 8 26 21 1 9 7 8 1 10 7 5 am 11 19 18 1 12 19 20 3 13 18 14 2 14 29 30 2 15 20 21 1 16 8 9 3 17 11 10 1 18 34 32 2 19 33 32 2 20 32 35 1 21 5 6 2 22 5 4 1 23 13 10 1 24 9 10 1 25 21 22 2 26 10 12 1 27 4 3 3 28 3 2 1 29 14 2 1 30 14 15 1 31 30 35 1 32 30 25 1 33 2 1 2 34 22 17 1 35 22 23 1 36 25 24 3 37 15 16 2 38 24 23 1 39 17 16 2 40 23 37 2