@MOLECULE (2s,4r,9beta,16alpha)-2,16,20-trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate 88 91 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0805 -0.5959 -0.7896 C.3 1 UNL1 0.0450 2 C 0.2997 0.7742 -0.6711 C.3 1 UNL1 0.0800 3 C 3.2489 0.7394 -1.2158 C.3 1 UNL1 -0.0269 4 C 2.2899 -0.3750 -1.7139 C.3 1 UNL1 -0.1340 5 C 4.1971 0.2856 -0.0672 C.3 1 UNL1 -0.1197 6 C -1.0081 0.3001 0.0074 C.3 1 UNL1 -0.2655 7 C -2.2052 1.2484 0.1207 C.3 1 UNL1 0.2155 8 C -1.3485 -0.9821 -0.8072 C.3 1 UNL1 0.1686 9 C 6.1936 0.8905 1.3180 C.3 1 UNL1 0.0502 10 C -4.6991 0.6545 0.5514 C.3 1 UNL1 -0.3588 11 C -5.6577 0.1624 1.6347 C.3 1 UNL1 -0.2951 12 C 1.4892 -1.1682 0.5758 C.3 1 UNL1 -0.4620 13 C -0.0319 1.4084 -2.0317 C.3 1 UNL1 -0.4747 14 C 4.0373 1.2267 -2.4418 C.3 1 UNL1 -0.4529 15 C 6.4107 -2.8773 0.4384 C.3 1 UNL1 -0.4456 16 C 4.9101 -1.8818 2.1801 C.3 1 UNL1 -0.4464 17 C -1.8912 2.5938 0.7683 C.3 1 UNL1 -0.4628 18 C -7.6820 -1.9736 -1.8490 C.3 1 UNL1 -0.5158 19 C -8.0128 -0.5455 2.1958 C.3 1 UNL1 -0.5120 20 C -7.6509 1.4807 0.7231 C.3 1 UNL1 -0.5088 21 H -2.8465 0.8050 -1.7123 H 1 UNL1 0.3194 22 H -1.8034 -1.8918 0.9099 H 1 UNL1 0.3361 23 H 8.1030 1.4176 1.2114 H 1 UNL1 0.3351 24 O 2.9493 3.0551 -0.7339 O.2 1 UNL1 -0.4622 25 O 7.8855 -0.7625 1.1897 O.2 1 UNL1 -0.4450 26 O -9.2159 -0.6649 -0.5183 O.2 1 UNL1 -0.5280 27 O -2.9297 -0.0133 2.0080 O.2 1 UNL1 -0.4838 28 C 1.1758 1.7555 0.0995 C.3 1 UNL1 -0.4085 29 C -0.0101 -1.5384 -1.3518 C.3 1 UNL1 -0.3525 30 C 5.3987 1.2372 0.0572 C.3 1 UNL1 -0.3286 31 C 3.0671 -1.6619 -2.0332 C.3 1 UNL1 -0.2800 32 O -2.7915 1.5810 -1.1163 O.3 1 UNL1 -0.5544 33 O -2.0223 -1.9435 -0.0433 O.3 1 UNL1 -0.5722 34 O 7.2392 1.8153 1.4743 O.3 1 UNL1 -0.5305 35 C -3.2774 0.5522 1.0009 C.2 1 UNL1 0.4365 36 C -8.1025 -1.0661 -0.7382 C.2 1 UNL1 0.6496 37 O -7.0189 -0.7460 -0.0010 O.3 1 UNL1 -0.4781 38 C 2.4862 1.9457 -0.6370 C.2 1 UNL1 0.4599 39 C 6.7044 -0.5314 1.1408 C.2 1 UNL1 0.4011 40 C 4.1368 -2.0007 -1.0564 C.2 1 UNL1 -0.1666 41 C -7.1213 0.1161 1.1481 C.3 1 UNL1 0.3492 42 C 5.6607 -1.6088 0.8646 C.3 1 UNL1 -0.0170 43 C 4.6607 -1.1422 -0.1756 C.2 1 UNL1 -0.0438 44 H 1.8683 -0.0252 -2.6977 H 1 UNL1 0.1458 45 H 3.6100 0.3549 0.8934 H 1 UNL1 0.1481 46 H -0.7545 0.0059 1.0633 H 1 UNL1 0.1806 47 H 0.6747 2.7413 0.2078 H 1 UNL1 0.1811 48 H 1.3660 1.4225 1.1371 H 1 UNL1 0.1721 49 H -0.0079 -1.5624 -2.4511 H 1 UNL1 0.1454 50 H 0.1297 -2.5848 -1.0318 H 1 UNL1 0.1667 51 H -2.0698 -0.7959 -1.6337 H 1 UNL1 0.1211 52 H 4.4662 -3.0384 -1.1178 H 1 UNL1 0.1493 53 H 6.0562 1.1757 -0.8311 H 1 UNL1 0.1646 54 H 5.0716 2.2982 0.1027 H 1 UNL1 0.1879 55 H 5.5934 1.0073 2.2493 H 1 UNL1 0.1574 56 H 2.3541 -2.5094 -2.1199 H 1 UNL1 0.1491 57 H 3.5279 -1.5681 -3.0432 H 1 UNL1 0.1532 58 H -4.8346 0.0514 -0.3769 H 1 UNL1 0.1889 59 H -4.9322 1.6971 0.2468 H 1 UNL1 0.1792 60 H 0.6254 -1.4994 1.1625 H 1 UNL1 0.1449 61 H 2.1347 -2.0475 0.4446 H 1 UNL1 0.1616 62 H 2.0432 -0.4551 1.1921 H 1 UNL1 0.1460 63 H -0.5004 0.7030 -2.7225 H 1 UNL1 0.1453 64 H -0.7309 2.2500 -1.9066 H 1 UNL1 0.1763 65 H 0.8515 1.8190 -2.5335 H 1 UNL1 0.1500 66 H 3.3811 1.4309 -3.2946 H 1 UNL1 0.1441 67 H 4.5692 2.1683 -2.2390 H 1 UNL1 0.1738 68 H 4.7769 0.4816 -2.7557 H 1 UNL1 0.1553 69 H -5.3461 -0.8527 1.9645 H 1 UNL1 0.1708 70 H -5.5874 0.8008 2.5349 H 1 UNL1 0.1547 71 H 6.8836 -2.7503 -0.5435 H 1 UNL1 0.1570 72 H 7.2202 -3.1134 1.1455 H 1 UNL1 0.1683 73 H 5.7539 -3.7511 0.3953 H 1 UNL1 0.1457 74 H 4.1577 -2.6684 2.0397 H 1 UNL1 0.1579 75 H 5.5955 -2.2242 2.9655 H 1 UNL1 0.1586 76 H 4.3868 -0.9960 2.5538 H 1 UNL1 0.1469 77 H -1.2596 3.2081 0.1106 H 1 UNL1 0.1713 78 H -2.8076 3.1751 0.9399 H 1 UNL1 0.1631 79 H -1.3812 2.4693 1.7305 H 1 UNL1 0.1629 80 H -6.7837 -2.5573 -1.5939 H 1 UNL1 0.1865 81 H -8.4902 -2.6778 -2.0995 H 1 UNL1 0.1838 82 H -7.4530 -1.3932 -2.7555 H 1 UNL1 0.1816 83 H -7.6934 -1.5737 2.4019 H 1 UNL1 0.1600 84 H -8.0013 0.0085 3.1399 H 1 UNL1 0.1573 85 H -9.0587 -0.5953 1.8577 H 1 UNL1 0.1791 86 H -8.7229 1.4336 0.4766 H 1 UNL1 0.1793 87 H -7.5305 2.2216 1.5198 H 1 UNL1 0.1563 88 H -7.1383 1.8544 -0.1702 H 1 UNL1 0.1573 @BOND 1 66 14 1 2 57 31 1 3 68 14 1 4 82 18 1 5 63 13 1 6 44 4 1 7 65 13 1 8 49 29 1 9 14 67 1 10 14 3 1 11 56 31 1 12 81 18 1 13 31 4 1 14 31 40 1 15 13 64 1 16 13 2 1 17 18 80 1 18 18 36 1 19 4 3 1 20 4 1 1 21 21 32 1 22 51 8 1 23 29 50 1 24 29 8 1 25 29 1 1 26 3 38 1 27 3 5 1 28 52 40 1 29 32 7 1 30 40 43 2 31 53 30 1 32 8 33 1 33 8 6 1 34 1 2 1 35 1 12 1 36 36 26 2 37 36 37 1 38 24 38 2 39 2 6 1 40 2 28 1 41 38 28 1 42 71 15 1 43 58 10 1 44 43 5 1 45 43 42 1 46 88 20 1 47 5 30 1 48 5 45 1 49 33 22 1 50 37 41 1 51 6 7 1 52 6 46 1 53 30 54 1 54 30 9 1 55 28 47 1 56 28 48 1 57 77 17 1 58 7 17 1 59 7 35 1 60 59 10 1 61 73 15 1 62 15 42 1 63 15 72 1 64 61 12 1 65 86 20 1 66 10 35 1 67 10 11 1 68 12 60 1 69 12 62 1 70 20 41 1 71 20 87 1 72 17 78 1 73 17 79 1 74 42 39 1 75 42 16 1 76 35 27 2 77 39 25 2 78 39 9 1 79 41 11 1 80 41 19 1 81 23 34 1 82 9 34 1 83 9 55 1 84 11 69 1 85 11 70 1 86 85 19 1 87 74 16 1 88 16 76 1 89 16 75 1 90 19 83 1 91 19 84 1