@MOLECULE (1s,3r,5e,7e,23r)-1,3,23,25-tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one 74 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.3433 2.3554 1.5151 C.3 1 UNL1 -0.4567 2 C -3.3722 1.5951 0.5963 C.3 1 UNL1 -0.0769 3 C -3.8572 0.1444 0.4345 C.3 1 UNL1 -0.3347 4 C -4.9422 0.0554 -0.6456 C.3 1 UNL1 0.0602 5 O -4.4471 0.4626 -1.8968 O.3 1 UNL1 -0.5298 6 C -5.4081 -1.3927 -0.7533 C.2 1 UNL1 0.3499 7 O -4.7729 -2.1828 -1.4079 O.2 1 UNL1 -0.4474 8 C -6.7062 -1.8352 -0.0665 C.3 1 UNL1 0.2505 9 C -6.8463 -1.2858 1.3487 C.3 1 UNL1 -0.4721 10 C -7.8725 -1.4484 -0.9768 C.3 1 UNL1 -0.4972 11 O -6.6949 -3.2368 0.0960 O.3 1 UNL1 -0.5478 12 C -1.9407 1.7330 1.1474 C.3 1 UNL1 -0.1539 13 C -1.5108 0.6862 2.2092 C.3 1 UNL1 -0.2758 14 C -0.0039 0.4072 1.9852 C.3 1 UNL1 -0.2761 15 C 0.4409 1.4989 1.0029 C.3 1 UNL1 -0.1563 16 C 1.6504 1.3165 0.1499 C.2 1 UNL1 0.0439 17 C 2.4218 0.2227 0.1524 C.2 1 UNL1 -0.2471 18 C 3.5801 0.0467 -0.7133 C.2 1 UNL1 -0.1464 19 C 4.8245 -0.1894 -0.2698 C.2 1 UNL1 -0.0290 20 C 5.1877 -0.2670 1.1785 C.3 1 UNL1 -0.3405 21 C 5.9794 -1.5560 1.4573 C.3 1 UNL1 0.1783 22 O 6.3587 -1.6052 2.8129 O.3 1 UNL1 -0.5568 23 C 7.2181 -1.6407 0.5583 C.3 1 UNL1 -0.3972 24 C 6.7996 -1.5920 -0.9188 C.3 1 UNL1 0.1564 25 O 7.9520 -1.6231 -1.7293 O.3 1 UNL1 -0.5466 26 C 5.9402 -0.3843 -1.2055 C.2 1 UNL1 -0.0506 27 C 6.1688 0.4272 -2.2400 C.2 1 UNL1 -0.3221 28 C 1.9140 2.5337 -0.6944 C.3 1 UNL1 -0.2923 29 C 0.6807 2.9614 -1.5134 C.3 1 UNL1 -0.2479 30 C -0.6162 3.0081 -0.6858 C.3 1 UNL1 -0.3029 31 C -0.8069 1.6918 0.0817 C.3 1 UNL1 0.0792 32 C -0.9709 0.5321 -0.9029 C.3 1 UNL1 -0.4588 33 H -5.3778 2.2661 1.1693 H 1 UNL1 0.1400 34 H -4.1076 3.4246 1.5447 H 1 UNL1 0.1417 35 H -4.2983 1.9784 2.5422 H 1 UNL1 0.1437 36 H -3.3872 2.0815 -0.4154 H 1 UNL1 0.1570 37 H -4.2377 -0.2439 1.3976 H 1 UNL1 0.1508 38 H -3.0106 -0.5168 0.1578 H 1 UNL1 0.1673 39 H -5.7796 0.7677 -0.4726 H 1 UNL1 0.1584 40 H -3.7928 -0.1911 -2.2405 H 1 UNL1 0.3307 41 H -6.9095 -0.1949 1.3725 H 1 UNL1 0.1516 42 H -6.0117 -1.6096 1.9853 H 1 UNL1 0.1643 43 H -7.7582 -1.6861 1.8185 H 1 UNL1 0.1729 44 H -8.0160 -0.3653 -1.0340 H 1 UNL1 0.1566 45 H -8.8061 -1.8923 -0.6027 H 1 UNL1 0.1727 46 H -7.7326 -1.8271 -1.9976 H 1 UNL1 0.1632 47 H -6.2234 -3.6752 -0.6498 H 1 UNL1 0.3364 48 H -1.8811 2.7405 1.6342 H 1 UNL1 0.1349 49 H -2.0863 -0.2467 2.1329 H 1 UNL1 0.1393 50 H -1.6952 1.0747 3.2223 H 1 UNL1 0.1308 51 H 0.1492 -0.6006 1.5653 H 1 UNL1 0.1438 52 H 0.5652 0.4445 2.9250 H 1 UNL1 0.1363 53 H 0.5920 2.4392 1.5986 H 1 UNL1 0.1471 54 H 2.2077 -0.6216 0.8106 H 1 UNL1 0.1639 55 H 3.3684 0.1032 -1.7852 H 1 UNL1 0.1582 56 H 4.2924 -0.2342 1.8336 H 1 UNL1 0.1705 57 H 5.7832 0.6240 1.4633 H 1 UNL1 0.1548 58 H 5.3354 -2.4608 1.3647 H 1 UNL1 0.1482 59 H 6.9408 -0.8603 3.0533 H 1 UNL1 0.3127 60 H 7.7770 -2.5746 0.7628 H 1 UNL1 0.1706 61 H 7.9212 -0.8202 0.7851 H 1 UNL1 0.1496 62 H 6.2744 -2.5290 -1.2319 H 1 UNL1 0.1579 63 H 8.5005 -0.8243 -1.5978 H 1 UNL1 0.3137 64 H 6.9680 0.2801 -2.9515 H 1 UNL1 0.1561 65 H 5.5662 1.2948 -2.4601 H 1 UNL1 0.1497 66 H 2.7683 2.3695 -1.3807 H 1 UNL1 0.1473 67 H 2.2301 3.3661 -0.0315 H 1 UNL1 0.1484 68 H 0.5492 2.2653 -2.3646 H 1 UNL1 0.1420 69 H 0.8666 3.9547 -1.9629 H 1 UNL1 0.1318 70 H -1.4800 3.1937 -1.3500 H 1 UNL1 0.1424 71 H -0.5853 3.8614 0.0149 H 1 UNL1 0.1357 72 H -1.8230 0.6992 -1.5711 H 1 UNL1 0.1467 73 H -1.1187 -0.4211 -0.3830 H 1 UNL1 0.1484 74 H -0.0782 0.4074 -1.5286 H 1 UNL1 0.1565 @BOND 1 64 27 1 2 65 27 1 3 68 29 1 4 40 5 1 5 27 26 2 6 46 10 1 7 69 29 1 8 5 4 1 9 55 18 1 10 25 63 1 11 25 24 1 12 72 32 1 13 74 32 1 14 29 28 1 15 29 30 1 16 7 6 2 17 66 28 1 18 70 30 1 19 62 24 1 20 26 24 1 21 26 19 1 22 44 10 1 23 10 45 1 24 10 8 1 25 24 23 1 26 32 73 1 27 32 31 1 28 6 4 1 29 6 8 1 30 18 19 2 31 18 17 1 32 28 67 1 33 28 16 1 34 30 71 1 35 30 31 1 36 47 11 1 37 4 39 1 38 4 3 1 39 36 2 1 40 19 20 1 41 8 11 1 42 8 9 1 43 31 15 1 44 31 12 1 45 16 17 2 46 16 15 1 47 17 54 1 48 38 3 1 49 3 2 1 50 3 37 1 51 23 60 1 52 23 61 1 53 23 21 1 54 2 12 1 55 2 1 1 56 15 53 1 57 15 14 1 58 12 48 1 59 12 13 1 60 33 1 1 61 20 21 1 62 20 57 1 63 20 56 1 64 9 41 1 65 9 43 1 66 9 42 1 67 58 21 1 68 21 22 1 69 1 34 1 70 1 35 1 71 51 14 1 72 14 13 1 73 14 52 1 74 49 13 1 75 13 50 1 76 22 59 1