@MOLECULE 2-{[(3alpha,5beta,7alpha,8xi)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid 38 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.9092 -1.9278 -0.1495 C.1 1 UNL1 -0.4684 2 C -6.7717 -1.0228 -0.0901 C.1 1 UNL1 0.2887 3 S -4.5297 -2.8403 -0.1797 S.3 1 UNL1 2.4667 4 O -4.3098 -3.4784 -1.4397 O.3 1 UNL1 -0.8339 5 O -3.4349 -1.4996 -0.2018 O.3 1 UNL1 -0.7228 6 O -4.3174 -3.5259 1.0560 O.3 1 UNL1 -0.8405 7 N -7.6087 -0.0816 -0.1375 N.am 1 UNL1 -0.3269 8 C -2.5288 0.5294 0.3163 C.2 1 UNL1 -0.2026 9 C 0.6613 2.4622 -0.8997 C.2 1 UNL1 0.0314 10 C 1.1132 0.1807 -1.2388 C.2 1 UNL1 0.1880 11 C 1.5385 1.5072 -1.3646 C.2 1 UNL1 -0.1262 12 C 1.8611 -1.0364 -1.5432 C.2 1 UNL1 -0.5395 13 C -2.6840 1.8861 0.5664 C.2 1 UNL1 0.1452 14 C -1.2982 0.1238 -0.2296 C.1 1 UNL1 0.0211 15 C -0.1865 0.0065 -0.7202 C.1 1 UNL1 -0.1718 16 C -0.4552 2.7736 -0.3487 C.1 1 UNL1 -0.0349 17 C -1.6124 2.6866 0.1835 C.2 1 UNL1 -0.0901 18 C 2.8085 2.0251 -1.9748 C.2 1 UNL1 0.5097 19 C 4.9345 1.3500 -0.5742 C.1 1 UNL1 0.0448 20 C 3.9803 1.7522 -1.2142 C.1 1 UNL1 -0.1783 21 C -3.8437 2.5244 1.1882 C.2 1 UNL1 -0.5419 22 C -3.5898 -0.4853 0.5934 C.3 1 UNL1 0.3789 23 C 1.3894 -1.9658 -2.3892 C.2 1 UNL1 0.5898 24 C 3.0748 -1.2203 -0.8820 C.1 1 UNL1 0.0831 25 C 5.7533 0.4645 0.1231 C.2 1 UNL1 0.0932 26 C -5.1317 2.0365 0.9987 C.1 1 UNL1 0.2048 27 C -3.6189 3.6068 1.9578 C.2 1 UNL1 0.6049 28 C -6.2717 1.6338 0.8559 C.1 1 UNL1 -0.3243 29 C 4.1403 -1.2575 -0.2913 C.1 1 UNL1 -0.1534 30 C -7.5686 1.0802 0.7303 C.2 1 UNL1 0.6230 31 C 5.3533 -0.8475 0.2515 C.2 1 UNL1 0.2218 32 O 2.7918 2.6152 -3.0247 O.2 1 UNL1 -0.3468 33 O -8.5931 1.4576 1.2254 O.2 1 UNL1 -0.3373 34 O 6.2268 -1.6420 0.9092 O.2 1 UNL1 -0.5499 35 S 7.5972 -0.6937 1.3203 S.O2 1 UNL1 2.3952 36 O 6.9527 0.7588 0.6896 O.2 1 UNL1 -0.5389 37 O 8.6778 -1.1066 0.5011 O.2 1 UNL1 -0.7834 38 O 7.6776 -0.5893 2.7328 O.2 1 UNL1 -0.7786 @BOND 1 32 18 2 2 23 12 2 3 18 11 1 4 18 20 1 5 12 10 1 6 12 24 1 7 4 3 1 8 11 10 2 9 11 9 1 10 10 15 1 11 20 19 3 12 9 16 2 13 24 29 3 14 15 14 3 15 19 25 1 16 16 17 2 17 29 31 1 18 14 8 1 19 5 3 1 20 5 22 1 21 3 1 1 22 3 6 1 23 1 2 3 24 7 2 1 25 7 30 am 26 25 31 2 27 25 36 1 28 17 13 1 29 31 34 1 30 8 13 2 31 8 22 1 32 37 35 2 33 13 21 1 34 36 35 1 35 30 28 1 36 30 33 2 37 28 26 3 38 34 35 1 39 26 21 1 40 21 27 2 41 35 38 2