@MOLECULE 2-{[(5beta,8xi,9xi,14xi,17alpha,20s)-3-hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid 33 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.3969 0.3311 -0.3724 C.ar 1 UNL1 0.0268 2 C -0.2246 1.5684 -0.4464 C.ar 1 UNL1 0.0092 3 C 1.7600 0.0614 -0.5138 C.1 1 UNL1 0.1023 4 C 2.9302 -0.2327 -0.6544 C.1 1 UNL1 -0.1896 5 C 4.2541 -0.6916 -0.8667 C.2 1 UNL1 0.6129 6 O 4.5761 -1.8364 -1.0741 O.2 1 UNL1 -0.3644 7 N 5.2436 0.3434 -0.9019 N.am 1 UNL1 -0.3531 8 C 6.4241 0.2703 -0.4655 C.1 1 UNL1 0.2810 9 C 7.6031 0.3368 -0.0520 C.1 1 UNL1 -0.4396 10 S 9.1810 0.3097 0.4991 S.3 1 UNL1 2.3129 11 O 10.0485 0.0440 -0.6132 O.3 1 UNL1 -0.8435 12 O 9.4381 1.8888 0.9218 O.3 1 UNL1 -0.3459 13 O 9.2381 -0.4200 1.7346 O.3 1 UNL1 -0.8472 14 C -0.5672 -0.6651 -0.1581 C.ar 1 UNL1 -0.0089 15 C -0.5248 -2.1078 0.0036 C.ar 1 UNL1 0.0421 16 C -1.7421 -2.6172 0.1764 C.ar 1 UNL1 0.0247 17 C -2.7454 -1.6042 0.1462 C.ar 1 UNL1 -0.0011 18 C -4.1228 -1.5278 0.2348 C.ar 1 UNL1 0.0661 19 C -5.2148 -2.3908 0.3873 C.ar 1 UNL1 -0.0280 20 C -6.4694 -2.1449 0.4259 C.ar 1 UNL1 0.0015 21 C -7.1218 -0.9030 0.3226 C.ar 1 UNL1 0.0112 22 C -8.3310 -0.3261 0.3165 C.3 1 UNL1 -0.0169 23 C -8.7528 1.0494 0.1771 C.2 1 UNL1 0.3439 24 O -9.8853 1.4695 0.1765 O.2 1 UNL1 -0.2601 25 C -7.5458 1.8741 0.0246 C.3 1 UNL1 0.0732 26 C -6.2661 1.5298 0.0048 C.ar 1 UNL1 -0.1400 27 C -6.0439 0.0769 0.1616 C.ar 1 UNL1 -0.0979 28 C -4.9107 2.0190 -0.1264 C.ar 1 UNL1 0.2168 29 C -4.6763 -0.1937 0.1187 C.ar 1 UNL1 0.0099 30 C -3.9404 1.0860 -0.0743 C.ar 1 UNL1 -0.1654 31 C -2.5185 0.9570 -0.1625 C.ar 1 UNL1 0.1227 32 C -1.9803 -0.3515 -0.0576 C.ar 1 UNL1 -0.1164 33 C -1.4816 1.8423 -0.3563 C.ar 1 UNL1 -0.0388 @BOND 1 6 5 2 2 7 5 am 3 7 8 1 4 5 4 1 5 4 3 3 6 11 10 1 7 3 1 1 8 8 9 3 9 2 1 ar 10 2 33 ar 11 1 14 ar 12 33 31 ar 13 31 30 ar 14 31 32 ar 15 14 32 ar 16 14 15 ar 17 28 30 ar 18 28 26 ar 19 30 29 ar 20 32 17 ar 21 9 10 1 22 15 16 ar 23 26 25 1 24 26 27 ar 25 25 23 1 26 29 27 ar 27 29 18 ar 28 17 16 ar 29 17 18 ar 30 27 21 ar 31 24 23 2 32 23 22 1 33 18 19 ar 34 22 21 1 35 21 20 ar 36 19 20 ar 37 10 12 1 38 10 13 1