@MOLECULE (3alpha,7alpha,8xi,9xi,12alpha,14xi,17alpha,20s)-n-(2-aminoethyl)-3,7,12-trihydroxycholan-24-amide 32 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.6104 5.0117 0.2411 O.2 1 UNL1 -0.4658 2 O -1.5609 -3.7341 -0.4383 O.2 1 UNL1 -0.0413 3 O -7.0903 3.0857 0.6953 O.3 1 UNL1 -0.2638 4 O 5.4013 -2.1477 1.4967 O.3 1 UNL1 -0.3546 5 N 4.6921 1.4114 -0.4743 N.pl3 1 UNL1 0.3174 6 N 8.2625 2.2574 -0.8593 N.pl3 1 UNL1 -0.0463 7 C 0.9214 -1.2033 0.1633 C.2 1 UNL1 -0.2861 8 C -0.2778 -1.8186 -0.2429 C.ar 1 UNL1 0.1041 9 C -1.5980 -1.4178 -0.5400 C.ar 1 UNL1 -0.2486 10 C -2.1681 -0.1698 -0.3879 C.ar 1 UNL1 0.1332 11 C -3.5691 0.0062 -0.3434 C.ar 1 UNL1 -0.1132 12 C 1.7804 -2.3261 0.5237 C.2 1 UNL1 0.1528 13 C -0.1290 0.8845 0.2338 C.3 1 UNL1 0.2290 14 C -1.4356 0.9950 0.1483 C.2 1 UNL1 -0.3463 15 C -4.2869 -1.1462 -0.5799 C.ar 1 UNL1 -0.1633 16 C -0.2764 -3.2191 -0.1578 C.ar 1 UNL1 -0.2851 17 C -2.3510 -2.6373 -0.6305 C.ar 1 UNL1 0.2805 18 C 0.9726 -3.7055 0.3435 C.2 1 UNL1 0.2769 19 C -3.7165 -2.4393 -0.7211 C.ar 1 UNL1 -0.3949 20 C -3.7985 1.3610 0.1719 C.2 1 UNL1 0.0474 21 C 1.0460 0.2164 0.0870 C.3 1 UNL1 -0.1125 22 C 2.2902 0.7297 -0.1756 C.1 1 UNL1 0.4753 23 C -5.1418 -2.3213 -0.7692 C.3 1 UNL1 0.3804 24 C -2.4502 2.0005 0.5447 C.2 1 UNL1 0.3381 25 C -4.9386 1.9681 0.3531 C.1 1 UNL1 -0.3968 26 C -6.0729 2.5433 0.5271 C.1 1 UNL1 0.4858 27 C 3.0393 -2.2557 0.8811 C.1 1 UNL1 -0.5158 28 C -0.1182 4.1946 -0.0795 C.2 1 UNL1 0.4656 29 C 3.4668 1.0975 -0.3385 C.1 1 UNL1 -0.3531 30 C 4.2674 -2.2398 1.2186 C.1 1 UNL1 0.4976 31 C 5.8120 1.6787 -0.5943 C.1 1 UNL1 0.0829 32 C 7.1414 1.9946 -0.7375 C.1 1 UNL1 0.1203 @BOND 1 6 32 1 2 23 19 1 3 23 15 1 4 32 31 3 5 19 17 ar 6 19 15 ar 7 17 9 ar 8 17 2 ar 9 31 5 1 10 15 11 ar 11 9 10 ar 12 9 8 ar 13 5 29 1 14 2 16 ar 15 10 11 ar 16 10 14 2 17 11 20 1 18 29 22 3 19 8 16 ar 20 8 7 1 21 22 21 1 22 16 18 2 23 28 1 2 24 21 7 1 25 21 13 1 26 14 13 1 27 14 24 1 28 7 12 2 29 20 25 1 30 20 24 2 31 18 12 1 32 25 26 3 33 12 27 1 34 26 3 1 35 27 30 3 36 30 4 1