@MOLECULE (4s,9beta,22r,24r)-18,25-dihydroxy-9,10,14-trimethyl-1-oxo-4,9-cyclo-9,10-secocholest-5-ene-22,24-diyl diacetate 95 98 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7306 0.6892 0.9507 C.3 1 UNL1 0.0649 2 C -3.0486 1.4831 1.0078 C.3 1 UNL1 -0.1468 3 C -0.7885 1.3396 -0.1293 C.3 1 UNL1 0.0147 4 C -3.7943 1.5558 -0.3560 C.3 1 UNL1 0.0864 5 C 0.5446 0.5809 0.1248 C.3 1 UNL1 -0.1110 6 C -4.5535 0.2426 -0.7012 C.3 1 UNL1 -0.1342 7 C 1.8321 1.2149 -0.4347 C.3 1 UNL1 -0.1365 8 C -6.0973 -1.6149 0.1945 C.3 1 UNL1 -0.0206 9 C 3.0336 0.2439 -0.3246 C.3 1 UNL1 0.1202 10 C 5.5461 0.0540 -0.1143 C.3 1 UNL1 0.0717 11 C -0.5819 2.8654 0.0556 C.3 1 UNL1 -0.0220 12 C 4.3757 0.9876 -0.4171 C.3 1 UNL1 -0.3395 13 C -1.9706 -0.8114 0.7041 C.3 1 UNL1 -0.4632 14 C -4.7961 2.7289 -0.2486 C.3 1 UNL1 -0.4707 15 C 1.7112 1.5611 -1.9260 C.3 1 UNL1 -0.4559 16 C -7.1836 -1.7819 1.2671 C.3 1 UNL1 -0.4461 17 C -5.2033 -2.8697 0.1523 C.3 1 UNL1 -0.4442 18 C 3.1683 -2.1339 2.4674 C.3 1 UNL1 -0.5156 19 C 8.0505 -0.2379 0.0736 C.3 1 UNL1 -0.5157 20 C 7.1240 1.2623 -1.7450 C.3 1 UNL1 -0.4688 21 C 5.1866 -3.2374 -1.6840 C.3 1 UNL1 -0.5144 22 H 0.3793 4.0512 1.3084 H 1 UNL1 0.2964 23 H 7.0911 1.6430 1.4329 H 1 UNL1 0.3181 24 O -7.8698 -2.1148 -1.3245 O.2 1 UNL1 -0.4698 25 O 2.6300 -2.3908 0.1249 O.2 1 UNL1 -0.5553 26 O 5.8550 -2.5376 0.5359 O.2 1 UNL1 -0.5479 27 C -1.4667 1.1510 -1.4913 C.3 1 UNL1 -0.3010 28 C -0.8424 0.7826 2.2113 C.3 1 UNL1 -0.2954 29 C -2.8192 1.8827 -1.5226 C.3 1 UNL1 -0.3030 30 C -3.9929 1.0153 2.1278 C.3 1 UNL1 -0.2787 31 C 0.5802 0.4773 1.6836 C.3 1 UNL1 -0.2499 32 C -5.5940 0.4745 -1.8145 C.3 1 UNL1 -0.2659 33 C -6.1278 -0.8666 -2.3054 C.3 1 UNL1 -0.3882 34 O 0.2276 3.0935 1.1999 O.3 1 UNL1 -0.5385 35 O 6.9544 1.8761 0.4965 O.3 1 UNL1 -0.5748 36 C 2.9068 -1.6924 1.0700 C.2 1 UNL1 0.6504 37 C 5.5411 -2.2838 -0.6009 C.2 1 UNL1 0.6529 38 O 3.0404 -0.3473 0.9804 O.3 1 UNL1 -0.4398 39 O 5.4526 -1.0107 -1.0655 O.3 1 UNL1 -0.4439 40 C -6.8078 -1.5682 -1.1606 C.2 1 UNL1 0.4727 41 C -4.9349 -0.0682 1.7369 C.2 1 UNL1 -0.1805 42 C 6.9344 0.7236 -0.3307 C.3 1 UNL1 0.3145 43 C -5.2114 -0.4194 0.4756 C.2 1 UNL1 -0.0359 44 H -2.7597 2.5372 1.2749 H 1 UNL1 0.1387 45 H 0.4562 -0.4411 -0.3118 H 1 UNL1 0.1400 46 H -3.7866 -0.4815 -1.0949 H 1 UNL1 0.1554 47 H -0.8316 1.5240 -2.3143 H 1 UNL1 0.1381 48 H -1.6023 0.0744 -1.7052 H 1 UNL1 0.1488 49 H -0.8866 1.7879 2.6612 H 1 UNL1 0.1501 50 H -1.1471 0.0760 2.9944 H 1 UNL1 0.1285 51 H -3.3172 1.6633 -2.4869 H 1 UNL1 0.1387 52 H -2.6388 2.9741 -1.5443 H 1 UNL1 0.1340 53 H -3.3884 0.6913 3.0021 H 1 UNL1 0.1500 54 H -4.5846 1.8850 2.4916 H 1 UNL1 0.1454 55 H 0.8954 -0.5262 2.0004 H 1 UNL1 0.1215 56 H 1.3094 1.1899 2.1030 H 1 UNL1 0.1534 57 H -0.0651 3.2955 -0.8217 H 1 UNL1 0.1099 58 H -1.5369 3.3993 0.2092 H 1 UNL1 0.1127 59 H 2.0500 2.1403 0.1517 H 1 UNL1 0.1654 60 H -2.3235 -1.0233 -0.3086 H 1 UNL1 0.1411 61 H -1.0603 -1.4027 0.8542 H 1 UNL1 0.1501 62 H -2.7236 -1.1985 1.4009 H 1 UNL1 0.1549 63 H -5.3925 -0.5729 2.5877 H 1 UNL1 0.1460 64 H -6.4293 1.0963 -1.4370 H 1 UNL1 0.1507 65 H -5.1496 1.0384 -2.6552 H 1 UNL1 0.1422 66 H -4.3248 3.6288 0.1575 H 1 UNL1 0.1391 67 H -5.2171 3.0003 -1.2207 H 1 UNL1 0.1424 68 H -5.6286 2.4652 0.4150 H 1 UNL1 0.1563 69 H 2.9662 -0.5553 -1.0993 H 1 UNL1 0.1548 70 H -6.8382 -0.7283 -3.1463 H 1 UNL1 0.1717 71 H -5.3153 -1.5037 -2.7064 H 1 UNL1 0.1668 72 H 1.3750 0.6965 -2.5101 H 1 UNL1 0.1479 73 H 1.0010 2.3773 -2.0950 H 1 UNL1 0.1449 74 H 2.6683 1.8924 -2.3444 H 1 UNL1 0.1434 75 H -7.7536 -0.8556 1.4008 H 1 UNL1 0.1510 76 H -7.9042 -2.5635 0.9820 H 1 UNL1 0.1696 77 H -6.7649 -2.0702 2.2359 H 1 UNL1 0.1456 78 H -4.6892 -3.0114 1.1105 H 1 UNL1 0.1571 79 H -5.7952 -3.7728 -0.0406 H 1 UNL1 0.1571 80 H -4.4340 -2.7940 -0.6233 H 1 UNL1 0.1464 81 H 4.4804 1.4316 -1.4252 H 1 UNL1 0.1615 82 H 4.4076 1.8370 0.2976 H 1 UNL1 0.1762 83 H 5.4700 -0.3426 0.9252 H 1 UNL1 0.1558 84 H 2.4839 -2.9419 2.7635 H 1 UNL1 0.1821 85 H 4.1984 -2.5364 2.5362 H 1 UNL1 0.2025 86 H 3.0848 -1.3169 3.1991 H 1 UNL1 0.1847 87 H 7.8502 -0.7306 1.0333 H 1 UNL1 0.1627 88 H 8.1712 -1.0365 -0.6685 H 1 UNL1 0.1643 89 H 9.0096 0.2864 0.1567 H 1 UNL1 0.1605 90 H 8.1727 1.5161 -1.9370 H 1 UNL1 0.1545 91 H 6.8025 0.5293 -2.4941 H 1 UNL1 0.1605 92 H 6.5464 2.1850 -1.8928 H 1 UNL1 0.1625 93 H 5.3220 -2.8144 -2.6896 H 1 UNL1 0.1817 94 H 5.7708 -4.1655 -1.6075 H 1 UNL1 0.1826 95 H 4.1155 -3.5130 -1.5867 H 1 UNL1 0.2096 @BOND 1 70 33 1 2 71 33 1 3 93 21 1 4 65 32 1 5 72 15 1 6 91 20 1 7 51 29 1 8 74 15 1 9 47 27 1 10 33 32 1 11 33 40 1 12 73 15 1 13 90 20 1 14 15 7 1 15 92 20 1 16 32 64 1 17 32 6 1 18 20 42 1 19 48 27 1 20 21 94 1 21 21 95 1 22 21 37 1 23 52 29 1 24 29 27 1 25 29 4 1 26 27 3 1 27 81 12 1 28 24 40 2 29 67 14 1 30 40 8 1 31 69 9 1 32 46 6 1 33 39 37 1 34 39 10 1 35 57 11 1 36 6 4 1 37 6 43 1 38 88 19 1 39 80 17 1 40 37 26 2 41 7 9 1 42 7 5 1 43 7 59 1 44 12 9 1 45 12 10 1 46 12 82 1 47 4 14 1 48 4 2 1 49 42 10 1 50 42 19 1 51 42 35 1 52 9 38 1 53 45 5 1 54 60 13 1 55 14 66 1 56 14 68 1 57 3 11 1 58 3 5 1 59 3 1 1 60 10 83 1 61 79 17 1 62 11 58 1 63 11 34 1 64 19 89 1 65 19 87 1 66 5 31 1 67 25 36 2 68 17 8 1 69 17 78 1 70 8 43 1 71 8 16 1 72 43 41 2 73 35 23 1 74 13 61 1 75 13 1 1 76 13 62 1 77 1 2 1 78 1 28 1 79 38 36 1 80 76 16 1 81 2 44 1 82 2 30 1 83 36 18 1 84 34 22 1 85 16 75 1 86 16 77 1 87 31 55 1 88 31 56 1 89 31 28 1 90 41 30 1 91 41 63 1 92 30 54 1 93 30 53 1 94 28 49 1 95 28 50 1 96 18 85 1 97 18 84 1 98 18 86 1