@MOLECULE 9,10-secocholesta-5(10),6,8-triene-1,3-diyl diacetate 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -7.4504 1.7040 -1.3947 O.2 1 UNL1 -0.4504 2 O -3.0726 -1.6694 1.9337 O.2 1 UNL1 -0.4276 3 O -9.0127 -0.5740 -1.7624 O.2 2 UNL2 -0.4597 4 O -7.2823 -3.5155 1.4750 O.3 1 UNL1 -0.2563 5 C 3.7679 -0.4239 -0.4581 C.3 1 UNL1 -0.2487 6 C 4.5177 0.6163 0.1129 C.2 1 UNL1 0.1287 7 C 1.6601 2.4805 0.7008 C.1 1 UNL1 -0.0782 8 C 4.1480 1.8317 0.6722 C.3 1 UNL1 -0.2428 9 C 2.8719 2.3330 0.7781 C.1 1 UNL1 -0.0318 10 C 2.4605 -0.7390 -0.7496 C.2 1 UNL1 -0.1339 11 C 5.9609 0.8414 0.3561 C.2 1 UNL1 -0.2979 12 C 3.5054 -1.7042 -1.0654 C.3 1 UNL1 0.3264 13 C 0.3374 2.1281 0.3234 C.2 1 UNL1 -0.0026 14 C 1.2968 -0.0551 -0.5590 C.1 1 UNL1 0.0110 15 C 7.0656 0.1982 0.1251 C.1 1 UNL1 0.0432 16 C 0.5010 0.8100 -0.1919 C.2 1 UNL1 -0.0914 17 C 5.5975 2.2038 1.0033 C.3 1 UNL1 0.4459 18 C -0.7466 2.9340 0.3262 C.2 1 UNL1 0.0012 19 C 8.1594 -0.4109 -0.0956 C.1 1 UNL1 -0.0286 20 C 9.2802 -1.0218 -0.3195 C.2 1 UNL1 -0.1510 21 C -2.0522 2.5979 -0.1754 C.2 1 UNL1 -0.2526 22 C 9.8196 -2.2353 -0.8979 C.2 1 UNL1 -0.8334 23 C -2.7325 1.4441 -0.0241 C.2 1 UNL1 0.2162 24 C -4.0584 1.2174 -0.4633 C.2 1 UNL1 -0.1019 25 C -2.3719 0.2248 0.7278 C.2 1 UNL1 -0.6693 26 C 9.6781 -3.3809 -1.4956 C.3 1 UNL1 0.5309 27 C 10.7127 -1.2271 -0.3139 C.3 1 UNL1 0.4606 28 C -4.8983 0.3487 -0.2071 C.2 1 UNL1 -0.0788 29 C -3.3723 -0.8044 1.1546 C.2 1 UNL1 0.4910 30 C -4.8476 -0.8120 0.5821 C.3 1 UNL1 0.2261 31 C -1.1049 -0.0678 1.0669 C.2 1 UNL1 0.5771 32 C -10.0628 -0.8546 -2.1073 C.2 2 UNL2 0.4620 33 C -6.5246 -2.6781 1.2003 C.1 1 UNL1 0.5451 34 C -6.8777 0.7305 -1.2241 C.2 1 UNL1 0.4678 35 C -5.7008 -1.7435 0.8851 C.1 1 UNL1 -0.4632 36 H -0.6369 3.9667 0.6964 H 1 UNL1 0.1762 37 H -2.5444 3.4182 -0.7222 H 1 UNL1 0.1909 @BOND 1 32 3 2 2 26 22 1 3 1 34 2 4 12 10 1 5 12 5 1 6 22 20 2 7 22 27 1 8 10 14 2 9 10 5 1 10 37 21 1 11 14 16 2 12 24 28 2 13 24 23 1 14 5 6 1 15 20 27 1 16 20 19 1 17 28 30 1 18 16 13 1 19 21 23 2 20 21 18 1 21 19 15 3 22 23 25 1 23 6 11 2 24 6 8 1 25 15 11 1 26 13 18 2 27 13 7 1 28 18 36 1 29 11 17 1 30 30 35 1 31 30 29 1 32 8 9 1 33 8 17 1 34 7 9 3 35 25 31 2 36 25 29 1 37 35 33 3 38 29 2 2 39 33 4 1