@MOLECULE 2-{[(1beta,3alpha,5beta,7alpha,8xi,9xi,14xi)-1,3,7,14-tetrahydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid 36 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 7.7611 -1.2751 -0.4606 S.3 1 UNL1 2.3268 2 O -4.1836 3.1664 1.2784 O.2 1 UNL1 -0.3445 3 O -6.4819 2.0055 0.2253 O.2 1 UNL1 -0.3180 4 O -2.7296 -2.6272 -1.6371 O.2 1 UNL1 -0.3478 5 O -4.8526 -5.0656 1.2562 O.2 1 UNL1 -0.2934 6 O 2.9079 -0.2534 2.9423 O.2 1 UNL1 -0.3260 7 O 7.2875 -2.2325 -1.4192 O.3 1 UNL1 -0.8561 8 O 7.7967 0.2149 -1.1606 O.3 1 UNL1 -0.3980 9 O 8.9722 -1.5182 0.2675 O.3 1 UNL1 -0.8410 10 N 4.8526 0.4246 1.9832 N.am 1 UNL1 -0.3419 11 C -3.5734 2.4492 0.5192 C.2 1 UNL1 0.4909 12 C 0.1138 1.1982 -1.5791 C.2 1 UNL1 -0.4955 13 C -4.2339 1.2368 -0.0603 C.2 1 UNL1 -0.3051 14 C -3.6679 0.2954 -0.8604 C.2 1 UNL1 0.2723 15 C -4.3241 -0.8854 -1.4251 C.2 1 UNL1 -0.7000 16 C 0.1823 2.3693 -0.7159 C.3 1 UNL1 0.1333 17 C -1.1589 0.6092 -1.5516 C.1 1 UNL1 0.0568 18 C -5.7478 -1.3069 1.2690 C.2 1 UNL1 -0.0152 19 C -2.3243 0.4029 -1.2636 C.1 1 UNL1 -0.1556 20 C -2.2116 2.6867 0.1706 C.1 1 UNL1 -0.1312 21 C -5.6564 1.1580 0.4215 C.2 1 UNL1 0.5002 22 C -1.0340 2.7328 -0.1635 C.1 1 UNL1 -0.0402 23 C -5.8620 -0.1131 1.0491 C.1 1 UNL1 -0.0900 24 C -3.7035 -2.2126 -1.0752 C.2 1 UNL1 0.5643 25 C 1.1092 0.6788 -2.3106 C.2 1 UNL1 0.5629 26 C 1.4604 2.9526 -0.3258 C.2 1 UNL1 -0.5663 27 C -5.2467 -2.5553 1.0088 C.2 1 UNL1 -0.0169 28 C -5.2999 -0.8193 -2.3206 C.2 1 UNL1 0.5341 29 C -4.3939 -2.8916 0.0022 C.2 1 UNL1 -0.2837 30 C -4.8118 -3.9534 0.8737 C.2 1 UNL1 0.4872 31 C 2.2290 2.1363 0.5011 C.1 1 UNL1 0.1744 32 C 1.7588 4.2082 -0.6832 C.2 1 UNL1 0.5899 33 C 2.8100 1.3703 1.2443 C.1 1 UNL1 -0.2908 34 C 3.4307 0.4416 2.1151 C.2 1 UNL1 0.6283 35 C 5.6304 -0.1793 1.2210 C.1 1 UNL1 0.2894 36 C 6.5395 -0.6959 0.5210 C.1 1 UNL1 -0.4534 @BOND 1 28 15 2 2 25 12 2 3 4 24 2 4 12 17 1 5 12 16 1 6 17 19 3 7 15 24 1 8 15 14 1 9 7 1 1 10 19 14 1 11 8 1 1 12 24 29 1 13 14 13 2 14 16 26 1 15 16 22 1 16 32 26 2 17 1 9 1 18 1 36 1 19 26 31 1 20 22 20 3 21 13 21 1 22 13 11 1 23 29 30 1 24 29 27 2 25 20 11 1 26 3 21 1 27 21 23 2 28 31 33 3 29 11 2 2 30 36 35 3 31 30 27 1 32 30 5 2 33 27 18 1 34 23 18 2 35 35 10 1 36 33 34 1 37 10 34 am 38 34 6 2