@MOLECULE 19-norlanosta-5,23-diene-2,11,22-trione, 25-(acetyloxy)-3,16,20-trihydroxy-9-methyl-, (3alpha,9beta,10alpha,16alpha,23e)- 86 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0554 -0.1758 -0.9716 C.3 1 UNL1 0.0460 2 C 0.2243 0.9085 -0.1746 C.3 1 UNL1 0.0830 3 C 3.1278 1.3512 -0.7683 C.3 1 UNL1 -0.0302 4 C 2.1922 0.5492 -1.7120 C.3 1 UNL1 -0.1345 5 C 4.1488 0.4594 -0.0049 C.3 1 UNL1 -0.1020 6 C -1.0112 0.0747 0.2387 C.3 1 UNL1 -0.2568 7 C -2.2403 0.7713 0.8341 C.3 1 UNL1 0.2261 8 C -1.3490 -0.6761 -1.0834 C.3 1 UNL1 0.1686 9 C 6.8675 -0.6242 0.4827 C.3 1 UNL1 0.0210 10 C 1.5725 -1.3105 -0.0754 C.3 1 UNL1 -0.4623 11 C -0.2267 2.0921 -1.0461 C.3 1 UNL1 -0.4718 12 C 3.8326 2.4095 -1.6317 C.3 1 UNL1 -0.4524 13 C 6.4956 -2.4565 -1.1380 C.3 1 UNL1 -0.4562 14 C 5.1064 -2.3789 0.9399 C.3 1 UNL1 -0.4576 15 C -1.9523 1.6719 2.0311 C.3 1 UNL1 -0.4612 16 C -7.9439 1.8409 -1.3645 C.3 1 UNL1 -0.5146 17 C -7.7434 -1.1014 1.7813 C.3 1 UNL1 -0.4993 18 C -7.2845 -2.2983 -0.4193 C.3 1 UNL1 -0.5037 19 H -3.2234 1.1083 -0.8627 H 1 UNL1 0.3210 20 H -1.5481 -2.3766 -0.0627 H 1 UNL1 0.3312 21 H 7.5289 -1.4381 2.1608 H 1 UNL1 0.3324 22 O 2.7384 3.1458 0.7510 O.2 1 UNL1 -0.4672 23 O 6.3944 0.4860 2.5423 O.2 1 UNL1 -0.4390 24 O -2.7830 -1.2748 1.9365 O.2 1 UNL1 -0.4684 25 O -9.2117 -0.0491 -0.5512 O.2 1 UNL1 -0.5211 26 C 1.1036 1.4623 0.9417 C.3 1 UNL1 -0.4068 27 C -0.0283 -0.7986 -1.8835 C.3 1 UNL1 -0.3545 28 C 5.2735 1.3226 0.5990 C.3 1 UNL1 -0.4034 29 C 3.0108 -0.3618 -2.6407 C.3 1 UNL1 -0.2812 30 O -2.8924 1.6120 -0.0894 O.3 1 UNL1 -0.5530 31 O -1.9255 -1.9315 -0.8482 O.3 1 UNL1 -0.5723 32 O 7.7766 -1.4108 1.2066 O.3 1 UNL1 -0.5292 33 C -3.2141 -0.3360 1.3082 C.2 1 UNL1 0.4197 34 C -8.1682 0.5365 -0.6734 C.2 1 UNL1 0.6512 35 O -6.9854 0.0904 -0.1924 O.3 1 UNL1 -0.4726 36 C 2.3434 2.0842 0.3363 C.2 1 UNL1 0.4619 37 C 6.2048 0.4270 1.3553 C.2 1 UNL1 0.4243 38 C -4.6339 -0.1759 0.9727 C.2 1 UNL1 -0.2959 39 C -5.4331 -1.2431 0.8830 C.2 1 UNL1 -0.0767 40 C 4.1652 -1.0398 -1.9905 C.2 1 UNL1 -0.1663 41 C -6.8948 -1.1584 0.5153 C.3 1 UNL1 0.3235 42 C 5.7725 -1.5261 -0.1538 C.3 1 UNL1 0.0550 43 C 4.6982 -0.6836 -0.8171 C.2 1 UNL1 -0.0602 44 H 1.6918 1.2986 -2.3873 H 1 UNL1 0.1458 45 H 3.5961 -0.0129 0.8598 H 1 UNL1 0.1554 46 H -0.6786 -0.6703 1.0123 H 1 UNL1 0.1784 47 H 0.5618 2.2309 1.5336 H 1 UNL1 0.1826 48 H 1.3844 0.6867 1.6792 H 1 UNL1 0.1739 49 H -0.1023 -0.2785 -2.8495 H 1 UNL1 0.1456 50 H 0.1793 -1.8530 -2.1287 H 1 UNL1 0.1642 51 H -2.1357 -0.1713 -1.6841 H 1 UNL1 0.1273 52 H 4.5479 -1.8839 -2.5650 H 1 UNL1 0.1489 53 H 5.8322 1.8640 -0.1909 H 1 UNL1 0.1793 54 H 4.8514 2.1146 1.2568 H 1 UNL1 0.1966 55 H 7.5019 -0.1527 -0.3043 H 1 UNL1 0.1629 56 H 2.3389 -1.1196 -3.0979 H 1 UNL1 0.1497 57 H 3.3909 0.2403 -3.4970 H 1 UNL1 0.1502 58 H -4.9808 0.8447 0.7961 H 1 UNL1 0.1918 59 H -5.0683 -2.2567 1.0751 H 1 UNL1 0.1710 60 H 0.7647 -1.9550 0.2882 H 1 UNL1 0.1456 61 H 2.2624 -1.9575 -0.6345 H 1 UNL1 0.1613 62 H 2.1138 -0.9511 0.8046 H 1 UNL1 0.1465 63 H -0.7363 1.7720 -1.9587 H 1 UNL1 0.1478 64 H -0.9402 2.7261 -0.4969 H 1 UNL1 0.1772 65 H 0.6019 2.7438 -1.3408 H 1 UNL1 0.1450 66 H 3.1247 2.9513 -2.2685 H 1 UNL1 0.1444 67 H 4.3289 3.1759 -1.0186 H 1 UNL1 0.1706 68 H 4.5856 1.9500 -2.2816 H 1 UNL1 0.1539 69 H 6.8752 -1.9126 -2.0091 H 1 UNL1 0.1459 70 H 7.3613 -2.9314 -0.6501 H 1 UNL1 0.1714 71 H 5.8467 -3.2632 -1.4926 H 1 UNL1 0.1450 72 H 4.2829 -2.9739 0.5301 H 1 UNL1 0.1502 73 H 5.8289 -3.0793 1.3799 H 1 UNL1 0.1618 74 H 4.7049 -1.7694 1.7559 H 1 UNL1 0.1475 75 H -1.4406 2.5922 1.7145 H 1 UNL1 0.1715 76 H -2.8834 1.9929 2.5183 H 1 UNL1 0.1626 77 H -1.3352 1.1627 2.7804 H 1 UNL1 0.1641 78 H -7.9265 1.6986 -2.4566 H 1 UNL1 0.1849 79 H -8.7602 2.5441 -1.1365 H 1 UNL1 0.1855 80 H -6.9921 2.3144 -1.0776 H 1 UNL1 0.1861 81 H -7.5373 -0.1911 2.3582 H 1 UNL1 0.1632 82 H -8.8180 -1.0988 1.5427 H 1 UNL1 0.1819 83 H -7.5541 -1.9616 2.4331 H 1 UNL1 0.1616 84 H -7.1280 -3.2773 0.0469 H 1 UNL1 0.1609 85 H -8.3473 -2.2396 -0.6996 H 1 UNL1 0.1820 86 H -6.7016 -2.2690 -1.3484 H 1 UNL1 0.1634 @BOND 1 57 29 1 2 56 29 1 3 49 27 1 4 29 40 1 5 29 4 1 6 52 40 1 7 78 16 1 8 44 4 1 9 68 12 1 10 66 12 1 11 50 27 1 12 69 13 1 13 40 43 2 14 63 11 1 15 27 8 1 16 27 1 1 17 4 1 1 18 4 3 1 19 51 8 1 20 12 67 1 21 12 3 1 22 71 13 1 23 16 79 1 24 16 80 1 25 16 34 1 26 86 18 1 27 65 11 1 28 13 70 1 29 13 42 1 30 8 31 1 31 8 6 1 32 11 64 1 33 11 2 1 34 1 2 1 35 1 10 1 36 19 30 1 37 31 20 1 38 43 42 1 39 43 5 1 40 3 5 1 41 3 36 1 42 85 18 1 43 34 25 2 44 34 35 1 45 61 10 1 46 18 84 1 47 18 41 1 48 55 9 1 49 35 41 1 50 53 28 1 51 2 6 1 52 2 26 1 53 42 9 1 54 42 14 1 55 30 7 1 56 10 60 1 57 10 62 1 58 5 28 1 59 5 45 1 60 6 7 1 61 6 46 1 62 36 22 2 63 36 26 1 64 9 32 1 65 9 37 1 66 41 39 1 67 41 17 1 68 72 14 1 69 28 54 1 70 28 37 1 71 58 38 1 72 7 33 1 73 7 15 1 74 39 38 2 75 39 59 1 76 14 73 1 77 14 74 1 78 26 47 1 79 26 48 1 80 38 33 1 81 32 21 1 82 33 24 2 83 37 23 2 84 82 17 1 85 75 15 1 86 17 81 1 87 17 83 1 88 15 76 1 89 15 77 1