@MOLECULE (4r,9beta,14beta,16alpha,17alpha,23e)-2,16,20-trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate 84 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.4361 -2.2749 -0.3877 C.3 1 UNL1 0.0530 2 C -0.8228 -1.4247 0.0309 C.3 1 UNL1 0.0688 3 C 1.8960 -0.2322 0.1960 C.3 1 UNL1 -0.0223 4 C 3.4150 -0.2860 0.5936 C.3 1 UNL1 -0.1110 5 C 1.5555 -1.3297 -0.8672 C.3 1 UNL1 -0.1327 6 C -1.8927 -2.5388 0.2057 C.3 1 UNL1 -0.2255 7 C -3.3805 -2.1650 0.2863 C.3 1 UNL1 0.2292 8 C -1.5998 -3.4980 -0.9802 C.3 1 UNL1 0.1704 9 C 0.9353 -3.1908 0.7441 C.3 1 UNL1 -0.4721 10 C -1.2630 -0.4589 -1.0797 C.3 1 UNL1 -0.4889 11 C 1.6150 1.1756 -0.3517 C.3 1 UNL1 -0.4636 12 C 5.4452 1.1221 -2.3441 C.3 1 UNL1 -0.4460 13 C 6.7083 -0.1262 -0.5461 C.3 1 UNL1 -0.4439 14 C -4.2317 -3.3587 0.7246 C.3 1 UNL1 -0.4646 15 C -4.7282 2.6464 -2.9958 C.3 1 UNL1 -0.5148 16 C -2.6412 3.6801 0.6254 C.3 1 UNL1 -0.5040 17 C -5.0890 3.3480 1.2404 C.3 1 UNL1 -0.4996 18 H 5.4861 3.4277 1.8282 H 1 UNL1 0.3385 19 H -3.5227 -1.0009 -1.3323 H 1 UNL1 0.3212 20 H -1.4795 -5.4794 -1.0827 H 1 UNL1 0.3144 21 O 1.4701 -0.3218 2.5498 O.2 1 UNL1 -0.4762 22 O 6.0176 2.8577 -0.2628 O.2 1 UNL1 -0.4574 23 O -3.3319 -1.2050 2.4691 O.2 1 UNL1 -0.4348 24 O -4.6067 4.4937 -1.4396 O.2 1 UNL1 -0.5128 25 C -0.4782 -0.6375 1.2913 C.3 1 UNL1 -0.4136 26 C -0.1639 -3.1941 -1.4784 C.3 1 UNL1 -0.3640 27 C 2.7866 -2.1464 -1.3145 C.3 1 UNL1 -0.2887 28 O 4.8782 2.7318 2.2018 O.2 1 UNL1 -0.4504 29 O -3.9162 -1.8197 -0.9699 O.3 1 UNL1 -0.5668 30 O -1.6645 -4.7950 -0.4159 O.3 1 UNL1 -0.5733 31 C -3.5827 -1.0265 1.3025 C.2 1 UNL1 0.4089 32 C -4.4942 3.3225 -1.6850 C.2 1 UNL1 0.6522 33 O -4.1281 2.3888 -0.7758 O.3 1 UNL1 -0.4902 34 C 1.0093 -0.3942 1.4373 C.2 1 UNL1 0.4826 35 C 5.3973 1.8544 0.0050 C.2 1 UNL1 0.4180 36 C 4.6419 1.7660 1.2705 C.2 1 UNL1 0.0734 37 C -4.0476 0.2693 0.7754 C.2 1 UNL1 -0.2807 38 C -3.5172 1.4137 1.2125 C.2 1 UNL1 -0.1136 39 C 3.7597 0.8016 1.5542 C.2 1 UNL1 -0.1915 40 C 3.9309 -1.2335 -1.5815 C.2 1 UNL1 -0.1852 41 C -3.8486 2.7495 0.5915 C.3 1 UNL1 0.3302 42 C 5.4090 0.6256 -0.8912 C.3 1 UNL1 -0.0052 43 C 4.2458 -0.3031 -0.6676 C.2 1 UNL1 -0.0388 44 H -1.6681 -3.0921 1.1620 H 1 UNL1 0.1928 45 H 1.1945 -0.8002 -1.7859 H 1 UNL1 0.1484 46 H 3.5821 -1.2667 1.1290 H 1 UNL1 0.1744 47 H 3.2568 0.7779 2.5279 H 1 UNL1 0.2081 48 H -1.0033 0.3378 1.3289 H 1 UNL1 0.1741 49 H -0.8393 -1.1722 2.2024 H 1 UNL1 0.1991 50 H -0.1757 -2.7046 -2.4627 H 1 UNL1 0.1425 51 H 0.4182 -4.1194 -1.6029 H 1 UNL1 0.1523 52 H -2.3568 -3.4301 -1.7862 H 1 UNL1 0.1302 53 H 4.4606 -1.3708 -2.5152 H 1 UNL1 0.1488 54 H 3.0805 -2.8812 -0.5332 H 1 UNL1 0.1603 55 H 2.5256 -2.7510 -2.2032 H 1 UNL1 0.1409 56 H -4.8166 0.2255 0.0013 H 1 UNL1 0.1875 57 H -2.7994 1.4516 2.0355 H 1 UNL1 0.1702 58 H 0.1194 -3.7930 1.1706 H 1 UNL1 0.1710 59 H 1.6724 -3.9128 0.3731 H 1 UNL1 0.1469 60 H 1.4067 -2.6581 1.5739 H 1 UNL1 0.1575 61 H -1.5645 -0.9905 -1.9895 H 1 UNL1 0.1510 62 H -2.1000 0.1727 -0.7531 H 1 UNL1 0.1547 63 H -0.4646 0.2319 -1.3768 H 1 UNL1 0.1618 64 H 2.2202 1.3737 -1.2453 H 1 UNL1 0.1585 65 H 0.5633 1.3270 -0.6170 H 1 UNL1 0.1491 66 H 1.8735 1.9505 0.3851 H 1 UNL1 0.1688 67 H 4.4844 1.5573 -2.6407 H 1 UNL1 0.1495 68 H 6.2112 1.9014 -2.4762 H 1 UNL1 0.1712 69 H 5.6810 0.3172 -3.0468 H 1 UNL1 0.1483 70 H 6.8351 -1.0056 -1.1875 H 1 UNL1 0.1556 71 H 7.5886 0.5138 -0.6869 H 1 UNL1 0.1611 72 H 6.7063 -0.4760 0.4936 H 1 UNL1 0.1572 73 H -4.0904 -3.5844 1.7894 H 1 UNL1 0.1702 74 H -5.2975 -3.1671 0.5476 H 1 UNL1 0.1629 75 H -3.9659 -4.2625 0.1564 H 1 UNL1 0.1768 76 H -5.7052 2.1368 -3.0028 H 1 UNL1 0.1877 77 H -4.7275 3.3805 -3.8170 H 1 UNL1 0.1863 78 H -3.9649 1.8857 -3.2136 H 1 UNL1 0.1809 79 H -1.7902 3.2574 0.0792 H 1 UNL1 0.1588 80 H -2.8734 4.6505 0.1594 H 1 UNL1 0.1825 81 H -2.3195 3.8899 1.6520 H 1 UNL1 0.1645 82 H -4.9587 3.4687 2.3224 H 1 UNL1 0.1645 83 H -5.3225 4.3400 0.8251 H 1 UNL1 0.1810 84 H -5.9700 2.7140 1.0795 H 1 UNL1 0.1637 @BOND 1 77 15 1 2 78 15 1 3 69 12 1 4 76 15 1 5 15 32 1 6 67 12 1 7 53 40 1 8 68 12 1 9 50 26 1 10 12 42 1 11 55 27 1 12 61 10 1 13 52 8 1 14 45 5 1 15 32 24 2 16 32 33 1 17 51 26 1 18 40 27 1 19 40 43 2 20 26 8 1 21 26 1 1 22 63 10 1 23 19 29 1 24 27 5 1 25 27 54 1 26 64 11 1 27 70 13 1 28 20 30 1 29 10 62 1 30 10 2 1 31 8 30 1 32 8 6 1 33 29 7 1 34 42 43 1 35 42 13 1 36 42 35 1 37 5 1 1 38 5 3 1 39 33 41 1 40 71 13 1 41 43 4 1 42 65 11 1 43 13 72 1 44 1 2 1 45 1 9 1 46 11 3 1 47 11 66 1 48 22 35 2 49 56 37 1 50 35 36 1 51 2 6 1 52 2 25 1 53 79 16 1 54 75 14 1 55 80 16 1 56 3 4 1 57 3 34 1 58 6 7 1 59 6 44 1 60 7 14 1 61 7 31 1 62 59 9 1 63 74 14 1 64 41 16 1 65 41 38 1 66 41 17 1 67 4 46 1 68 4 39 1 69 16 81 1 70 14 73 1 71 9 58 1 72 9 60 1 73 37 38 2 74 37 31 1 75 83 17 1 76 84 17 1 77 38 57 1 78 17 82 1 79 36 39 2 80 36 28 1 81 25 48 1 82 25 34 1 83 25 49 1 84 31 23 2 85 34 21 2 86 39 47 1 87 18 28 1