@MOLECULE (8alpha,9beta,12beta,16beta)-20-hydroxy-3-oxocholesta-1,4-diene-12,16-diyl diacetate 83 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1290 0.2262 -0.0470 C.3 1 UNL1 0.0571 2 C -0.9509 -0.9610 -0.6530 C.3 1 UNL1 -0.1403 3 C -2.3887 -1.0785 -0.1445 C.3 1 UNL1 -0.1229 4 C 1.2588 -0.0409 -0.7118 C.3 1 UNL1 -0.2571 5 C -2.9423 0.3420 0.1302 C.3 1 UNL1 -0.1219 6 C -0.8204 1.5334 -0.5171 C.3 1 UNL1 0.1111 7 C 1.3861 -1.5967 -0.6825 C.3 1 UNL1 0.1409 8 C -4.4929 0.2745 0.1325 C.3 1 UNL1 0.0045 9 C 2.4949 0.7346 -0.1875 C.3 1 UNL1 0.3445 10 C 3.7384 0.3164 -1.0143 C.3 1 UNL1 -0.3488 11 C 5.0385 0.7596 -0.3361 C.3 1 UNL1 -0.2564 12 C 6.2503 0.1123 -1.0168 C.3 1 UNL1 -0.2947 13 C -0.0219 0.1755 1.4726 C.3 1 UNL1 -0.4475 14 C -5.0605 1.3903 1.0340 C.3 1 UNL1 -0.4431 15 C 2.2939 2.2514 -0.2536 C.3 1 UNL1 -0.4848 16 C -0.6824 4.5198 1.6179 C.3 1 UNL1 -0.5145 17 C 3.8074 -3.0888 1.6534 C.3 1 UNL1 -0.5152 18 C 7.7080 -0.2259 1.0262 C.3 1 UNL1 -0.4539 19 C 8.7556 0.1711 -1.2221 C.3 1 UNL1 -0.4578 20 H 2.6147 -0.4650 1.3644 H 1 UNL1 0.3321 21 O -1.0465 4.2018 -0.7546 O.2 1 UNL1 -0.5229 22 O -7.9109 -1.6594 -1.0226 O.2 1 UNL1 -0.4490 23 O 3.5669 -3.2096 -0.7541 O.2 1 UNL1 -0.5025 24 C -0.0331 -2.1743 -0.4962 C.3 1 UNL1 -0.3241 25 C -2.3186 1.3494 -0.8367 C.3 1 UNL1 -0.3309 26 C -2.5974 -1.9394 1.1116 C.3 1 UNL1 -0.2701 27 C -3.9604 -1.6164 1.7644 C.3 1 UNL1 -0.3009 28 O 2.7441 0.4852 1.1788 O.3 1 UNL1 -0.5806 29 C -0.8488 3.7584 0.3479 C.2 1 UNL1 0.6266 30 C 3.1996 -2.8197 0.3220 C.2 1 UNL1 0.6386 31 O -0.7334 2.4321 0.5984 O.3 1 UNL1 -0.4344 32 O 2.1105 -2.0171 0.4785 O.3 1 UNL1 -0.4824 33 C -6.7999 -1.2370 -0.7974 C.2 1 UNL1 0.4770 34 C 7.5640 0.5052 -0.3148 C.3 1 UNL1 -0.0578 35 C -5.1004 0.4783 -1.2282 C.2 1 UNL1 -0.0845 36 C -5.9755 -1.7331 0.3169 C.2 1 UNL1 -0.3563 37 C -6.1710 -0.2026 -1.6487 C.2 1 UNL1 -0.2965 38 C -4.8896 -1.0653 0.7287 C.2 1 UNL1 0.1001 39 H -1.0366 -0.7624 -1.7586 H 1 UNL1 0.1400 40 H -2.9916 -1.5418 -0.9699 H 1 UNL1 0.1464 41 H 1.1693 0.2437 -1.7933 H 1 UNL1 0.1535 42 H -2.6268 0.6503 1.1640 H 1 UNL1 0.1603 43 H -0.2908 1.9903 -1.3820 H 1 UNL1 0.1428 44 H -0.1277 -2.6393 0.5023 H 1 UNL1 0.1652 45 H -0.2580 -2.9684 -1.2234 H 1 UNL1 0.1505 46 H 1.8861 -1.9771 -1.5974 H 1 UNL1 0.1488 47 H -2.4404 1.0278 -1.8874 H 1 UNL1 0.1526 48 H -2.8274 2.3313 -0.7639 H 1 UNL1 0.1635 49 H -2.5538 -3.0100 0.8405 H 1 UNL1 0.1422 50 H -1.7845 -1.7755 1.8410 H 1 UNL1 0.1474 51 H 0.4029 -0.7748 1.8156 H 1 UNL1 0.1504 52 H 0.6388 0.9739 1.8491 H 1 UNL1 0.1785 53 H -0.9904 0.3143 1.9642 H 1 UNL1 0.1450 54 H -4.3736 -2.5240 2.2454 H 1 UNL1 0.1542 55 H -3.8257 -0.8866 2.5882 H 1 UNL1 0.1533 56 H 3.7603 -0.7789 -1.1578 H 1 UNL1 0.1496 57 H 3.6718 0.7498 -2.0281 H 1 UNL1 0.1453 58 H -4.7566 2.3810 0.6759 H 1 UNL1 0.1547 59 H -6.1578 1.3653 1.0541 H 1 UNL1 0.1617 60 H -4.7116 1.2911 2.0673 H 1 UNL1 0.1504 61 H -4.6454 1.2592 -1.8366 H 1 UNL1 0.1553 62 H 3.2198 2.7753 0.0170 H 1 UNL1 0.1623 63 H 1.9892 2.5877 -1.2463 H 1 UNL1 0.1489 64 H 1.5401 2.5688 0.4782 H 1 UNL1 0.1666 65 H -6.2973 -2.6759 0.7517 H 1 UNL1 0.1795 66 H 5.1299 1.8606 -0.3624 H 1 UNL1 0.1359 67 H 5.0122 0.4932 0.7395 H 1 UNL1 0.1524 68 H -6.6449 -0.0385 -2.6137 H 1 UNL1 0.1765 69 H 6.1438 -0.9883 -1.0281 H 1 UNL1 0.1424 70 H 6.2866 0.4181 -2.0791 H 1 UNL1 0.1367 71 H 0.3715 4.8130 1.7560 H 1 UNL1 0.1876 72 H -1.2820 5.4427 1.6013 H 1 UNL1 0.1838 73 H -0.9733 3.9334 2.5032 H 1 UNL1 0.1851 74 H 3.0930 -2.9683 2.4821 H 1 UNL1 0.1854 75 H 4.2136 -4.1128 1.6973 H 1 UNL1 0.1906 76 H 4.6466 -2.3958 1.8401 H 1 UNL1 0.1934 77 H 7.5575 1.6056 -0.1253 H 1 UNL1 0.1282 78 H 6.8691 -0.0005 1.6936 H 1 UNL1 0.1425 79 H 7.7405 -1.3114 0.8873 H 1 UNL1 0.1426 80 H 8.6273 0.0697 1.5421 H 1 UNL1 0.1397 81 H 8.7126 0.7335 -2.1606 H 1 UNL1 0.1408 82 H 9.7055 0.4153 -0.7355 H 1 UNL1 0.1414 83 H 8.7796 -0.8942 -1.4748 H 1 UNL1 0.1454 @BOND 1 68 37 1 2 81 19 1 3 70 12 1 4 57 10 1 5 47 25 1 6 61 35 1 7 41 4 1 8 39 2 1 9 37 35 2 10 37 33 1 11 46 7 1 12 83 19 1 13 43 6 1 14 63 15 1 15 35 8 1 16 45 24 1 17 19 82 1 18 19 34 1 19 56 10 1 20 69 12 1 21 22 33 2 22 12 11 1 23 12 34 1 24 10 11 1 25 10 9 1 26 40 3 1 27 25 48 1 28 25 6 1 29 25 5 1 30 33 36 1 31 21 29 2 32 23 30 2 33 4 7 1 34 4 9 1 35 4 1 1 36 7 24 1 37 7 32 1 38 2 24 1 39 2 3 1 40 2 1 1 41 6 1 1 42 6 31 1 43 24 44 1 44 66 11 1 45 11 67 1 46 34 77 1 47 34 18 1 48 15 9 1 49 15 62 1 50 15 64 1 51 9 28 1 52 3 5 1 53 3 26 1 54 1 13 1 55 5 8 1 56 5 42 1 57 8 38 1 58 8 14 1 59 36 38 2 60 36 65 1 61 30 32 1 62 30 17 1 63 29 31 1 64 29 16 1 65 58 14 1 66 38 27 1 67 49 26 1 68 79 18 1 69 18 80 1 70 18 78 1 71 14 59 1 72 14 60 1 73 26 27 1 74 26 50 1 75 28 20 1 76 13 51 1 77 13 52 1 78 13 53 1 79 72 16 1 80 16 71 1 81 16 73 1 82 17 75 1 83 17 76 1 84 17 74 1 85 27 54 1 86 27 55 1