@MOLECULE (5xi,9xi,13alpha,14beta,17alpha,20s,21r,24r)-21,24,25-trihydroxy-21,23-epoxylanost-7-en-3-one 35 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.8018 1.8490 0.1652 O.2 1 UNL1 -0.1632 2 O 1.9222 0.5572 0.2357 O.3 1 UNL1 -0.3623 3 O -8.7673 1.2052 -0.9598 O.2 1 UNL1 -0.3344 4 O 6.7051 3.6112 0.2696 O.2 1 UNL1 -0.1508 5 O 8.0394 -0.0581 -0.0651 O.2 1 UNL1 -0.1331 6 C -0.1539 -0.4322 -0.2714 C.3 1 UNL1 -0.2514 7 C -0.5491 -1.7514 -0.1576 C.2 1 UNL1 0.2117 8 C 3.7808 -1.7470 -0.0288 C.1 1 UNL1 0.0633 9 C -2.9196 2.3999 0.0596 C.2 1 UNL1 -0.1179 10 C -4.2682 2.5979 0.0585 C.2 1 UNL1 -0.1858 11 C -1.8994 -2.0811 0.0106 C.1 1 UNL1 -0.0372 12 C -1.0658 0.6130 -0.1711 C.1 1 UNL1 -0.0051 13 C 1.6782 -3.0398 -0.1278 C.2 1 UNL1 0.0867 14 C 2.9787 -2.6741 -0.0713 C.2 1 UNL1 -0.1139 15 C -1.9293 1.4697 -0.0714 C.1 1 UNL1 -0.0589 16 C -5.6509 -1.9791 0.3730 C.1 1 UNL1 -0.0199 17 C 4.2063 -0.4336 0.0284 C.2 1 UNL1 -0.1944 18 C 1.2645 -0.1892 -0.6742 C.3 1 UNL1 0.4152 19 C 0.5082 -2.6734 -0.1560 C.1 1 UNL1 -0.1440 20 C -4.4504 -2.1783 0.2738 C.1 1 UNL1 0.0163 21 C -5.4963 2.0075 -0.0858 C.1 1 UNL1 0.0634 22 C -6.9614 -1.6111 0.4783 C.2 1 UNL1 -0.1086 23 C -3.1045 -2.2123 0.1419 C.1 1 UNL1 0.0039 24 C -3.4187 3.7450 0.3019 C.3 1 UNL1 0.3100 25 C 5.5175 0.2128 0.0338 C.2 1 UNL1 -0.0121 26 C 3.2736 0.5820 0.0968 C.3 1 UNL1 0.4664 27 C -6.5770 1.4634 -0.2089 C.1 1 UNL1 -0.1839 28 C -7.8127 0.7596 -0.3702 C.2 1 UNL1 0.5145 29 C 5.2125 1.6344 0.1357 C.2 1 UNL1 -0.1712 30 C -8.3718 -1.7117 0.8633 C.3 1 UNL1 0.3233 31 C -7.7898 -0.5700 0.2129 C.2 1 UNL1 -0.3066 32 C 5.9969 2.6999 0.2130 C.1 1 UNL1 0.4405 33 C 7.6264 -1.4281 -0.1411 C.2 1 UNL1 -0.4696 34 C 8.0869 -2.6480 -0.2295 C.2 1 UNL1 0.4546 35 C 6.7016 -0.3686 -0.0440 C.2 1 UNL1 0.1548 @BOND 1 3 28 2 2 18 6 1 3 18 2 1 4 28 27 1 5 28 31 1 6 6 12 1 7 6 7 1 8 34 33 2 9 27 21 3 10 12 15 3 11 7 19 2 12 7 11 1 13 19 13 2 14 33 5 1 15 33 35 1 16 13 14 1 17 21 10 1 18 15 9 1 19 14 8 2 20 5 35 1 21 35 25 2 22 8 17 2 23 11 23 3 24 17 25 1 25 17 26 1 26 25 29 1 27 10 9 2 28 10 24 1 29 9 24 1 30 26 1 1 31 26 2 1 32 29 1 1 33 29 32 2 34 23 20 1 35 31 22 2 36 31 30 1 37 32 4 2 38 20 16 3 39 16 22 1 40 22 30 1