@MOLECULE 2-{[(3alpha,5beta,9xi)-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid 37 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 8.9990 -0.0930 -1.8449 S.3 1 UNL1 2.3906 2 S -6.6836 -2.8979 -0.1243 S.3 2 UNL2 2.3292 3 O 6.7486 -2.7908 0.9202 O.2 2 UNL2 -0.3717 4 O 9.2988 -1.0693 -2.8361 O.2 1 UNL1 -0.7986 5 O 7.6949 0.4713 -1.7790 O.2 1 UNL1 -0.7957 6 O 10.0141 0.3454 -0.9493 O.2 1 UNL1 -0.7964 7 O -6.3625 2.3658 -3.2291 O.2 2 UNL2 -0.3247 8 O -5.8420 -2.8085 1.0432 O.3 2 UNL2 -0.8656 9 O -8.1967 -3.1971 0.4764 O.3 2 UNL2 -0.3543 10 O -6.4739 -3.8650 -1.1648 O.3 2 UNL2 -0.8588 11 N -7.1209 0.9569 -1.6133 N.am 2 UNL2 -0.3538 12 C -2.4608 0.9779 0.8441 C.2 2 UNL2 -0.5128 13 C 1.1486 2.3761 1.1421 C.2 2 UNL2 0.0090 14 C 2.0144 1.2858 1.1657 C.2 2 UNL2 0.0229 15 C 1.3922 0.0257 1.1059 C.3 2 UNL2 0.1626 16 C 1.9884 -1.3013 1.1233 C.2 2 UNL2 -0.4927 17 C -2.4649 2.4560 0.8845 C.2 2 UNL2 0.1110 18 C 5.7557 0.6685 1.2027 C.2 2 UNL2 0.0803 19 C -1.1966 0.3822 0.9402 C.1 2 UNL2 0.0623 20 C -0.0172 0.0717 1.0220 C.1 2 UNL2 -0.1988 21 C 0.0185 2.9118 1.0847 C.1 2 UNL2 -0.0442 22 C 3.3967 1.4447 1.2208 C.1 2 UNL2 0.0030 23 C -1.2827 3.0629 0.9951 C.2 2 UNL2 -0.0576 24 C 4.6202 1.4038 1.2415 C.2 2 UNL2 -0.0418 25 C 3.3567 -1.5986 1.0777 C.1 2 UNL2 0.0679 26 C -3.5864 0.2696 0.6925 C.3 2 UNL2 0.5563 27 C -3.7289 3.1929 0.7940 C.2 2 UNL2 -0.5694 28 C 6.2298 -0.4595 1.1273 C.2 2 UNL2 -0.1867 29 C 1.1572 -2.3641 1.1883 C.2 2 UNL2 0.5789 30 C 4.5372 -1.9019 1.0423 C.1 2 UNL2 -0.2297 31 C 5.9830 -1.8705 1.0191 C.2 2 UNL2 0.5523 32 C -4.6231 2.8300 -0.2061 C.1 2 UNL2 0.1775 33 C -3.9070 4.2083 1.6545 C.2 2 UNL2 0.6001 34 C -5.3827 2.4630 -1.0809 C.1 2 UNL2 -0.3082 35 C -6.2486 1.9860 -2.0978 C.2 2 UNL2 0.6321 36 C -6.9083 -0.2162 -1.2390 C.1 2 UNL2 0.2960 37 C -6.8341 -1.3865 -0.7917 C.1 2 UNL2 -0.4705 @BOND 1 7 35 2 2 4 1 2 3 35 11 am 4 35 34 1 5 1 5 2 6 1 6 2 7 11 36 1 8 36 37 3 9 10 2 1 10 34 32 3 11 37 2 1 12 32 27 1 13 2 9 1 14 2 8 1 15 26 12 1 16 27 17 1 17 27 33 2 18 12 17 2 19 12 19 1 20 17 23 1 21 3 31 2 22 19 20 3 23 23 21 2 24 31 30 1 25 31 28 1 26 20 15 1 27 30 25 3 28 25 16 1 29 21 13 2 30 15 16 1 31 15 14 1 32 16 29 2 33 28 18 2 34 13 14 1 35 14 22 2 36 18 24 1 37 22 24 2