@MOLECULE 2-{nitroso[(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid 37 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -4.2654 2.1745 -1.1509 S.3 1 UNL1 2.4316 2 O 1.4369 -3.8449 0.4009 O.2 1 UNL1 -0.1153 3 O 4.5591 2.1774 2.0336 O.2 1 UNL1 -0.3379 4 O 7.2007 -0.8945 -3.0724 O.2 1 UNL1 -0.3190 5 O -3.7611 -3.4665 0.8877 O.2 1 UNL1 -0.3573 6 O -5.7597 -3.8674 -0.7998 O.2 1 UNL1 -0.0778 7 O -3.0126 2.3602 -1.8211 O.3 1 UNL1 -0.8541 8 O -3.8732 2.4855 0.5142 O.3 1 UNL1 -0.7272 9 O -5.4065 2.9896 -1.4273 O.3 1 UNL1 -0.8268 10 N -4.8057 -1.9246 -0.4675 N.am 1 UNL1 -0.4535 11 N -5.7418 -2.7332 -1.0893 N.2 1 UNL1 0.2458 12 C 0.5219 0.5594 1.0932 C.2 1 UNL1 -0.1848 13 C 1.7505 1.3160 1.1107 C.3 1 UNL1 0.1920 14 C 3.0047 0.6898 1.0217 C.2 1 UNL1 -0.2593 15 C 3.0444 -0.6933 0.9158 C.2 1 UNL1 0.2490 16 C 4.2904 -1.4768 0.8659 C.2 1 UNL1 -0.5986 17 C -0.6803 1.4909 1.2060 C.2 1 UNL1 0.1937 18 C 1.6588 -2.7434 0.6075 C.1 1 UNL1 0.6435 19 C 1.8159 -1.4071 0.8437 C.2 1 UNL1 -0.3589 20 C 5.3505 1.4274 -1.3200 C.1 1 UNL1 -0.1383 21 C 1.2673 2.6609 1.2147 C.2 1 UNL1 -0.1034 22 C 4.1949 1.5952 1.0454 C.2 1 UNL1 0.4813 23 C 0.0183 2.7567 1.2663 C.2 1 UNL1 -0.0575 24 C 4.8286 1.6491 -0.2293 C.1 1 UNL1 -0.0571 25 C 4.9840 -1.4351 -0.3459 C.1 1 UNL1 0.0443 26 C 0.5375 -0.8030 0.9426 C.2 1 UNL1 -0.1101 27 C -1.9751 1.1640 1.2138 C.2 1 UNL1 -0.3116 28 C 5.6590 0.8635 -2.5229 C.3 1 UNL1 0.1871 29 C 4.7923 -2.0958 1.9413 C.2 1 UNL1 0.5819 30 C 5.5735 -1.2035 -1.3846 C.1 1 UNL1 -0.2211 31 C 6.2734 -0.4930 -2.4194 C.2 1 UNL1 0.3677 32 C -2.4553 -0.1396 1.1141 C.1 1 UNL1 0.2134 33 C -3.0497 2.2646 1.4322 C.3 1 UNL1 0.5677 34 C -3.0244 -1.2012 0.9262 C.1 1 UNL1 -0.3264 35 C -3.7875 -2.3221 0.5481 C.2 1 UNL1 0.6336 36 C -4.7936 -0.6221 -0.8191 C.1 1 UNL1 0.3208 37 C -4.6371 0.5712 -1.0057 C.1 1 UNL1 -0.5574 @BOND 1 4 31 2 2 28 31 1 3 28 20 1 4 31 30 1 5 7 1 1 6 9 1 1 7 30 25 3 8 20 24 3 9 1 37 1 10 1 8 1 11 11 6 2 12 11 10 1 13 37 36 3 14 36 10 1 15 10 35 am 16 25 16 1 17 24 22 1 18 2 18 2 19 8 33 1 20 35 5 2 21 35 34 1 22 18 19 2 23 19 15 1 24 19 26 1 25 16 15 1 26 16 29 2 27 15 14 2 28 34 32 3 29 26 12 2 30 14 22 1 31 14 13 1 32 22 3 2 33 12 13 1 34 12 17 1 35 13 21 1 36 32 27 1 37 17 27 2 38 17 23 1 39 27 33 1 40 21 23 2