@MOLECULE (2beta,3beta,5beta,22r,24s,25s,28r)-2,3,14,20,22-pentahydroxy-26,28-epoxystigmast-7-ene-6,26-dione 81 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.2943 -0.8787 -0.4150 C.3 1 UNL1 0.2594 2 C -0.4265 0.0539 0.5006 C.3 1 UNL1 0.0215 3 C -3.3658 0.4373 0.1353 C.3 1 UNL1 -0.1528 4 C 0.9815 -0.1590 -0.1182 C.3 1 UNL1 -0.1996 5 C -4.7709 0.3865 0.8038 C.3 1 UNL1 0.0818 6 C 2.2282 0.2625 0.6893 C.3 1 UNL1 0.2633 7 C -5.5947 -0.7992 0.2467 C.3 1 UNL1 -0.2313 8 C 3.4834 0.2915 -0.2498 C.3 1 UNL1 0.1323 9 C -5.8754 1.8602 -0.9564 C.3 1 UNL1 0.0924 10 C -6.6418 0.6476 -1.5329 C.3 1 UNL1 0.1044 11 C 5.9873 0.5937 -0.4065 C.3 1 UNL1 -0.1576 12 C 7.2107 1.2762 0.2419 C.3 1 UNL1 -0.2121 13 C 6.4662 -0.8489 -0.7221 C.3 1 UNL1 0.1477 14 C 4.7724 0.6048 0.5237 C.3 1 UNL1 -0.3378 15 C -0.5026 -0.4311 1.9510 C.3 1 UNL1 -0.4643 16 C -4.6633 0.2005 2.3275 C.3 1 UNL1 -0.4711 17 C 2.0674 1.6166 1.3802 C.3 1 UNL1 -0.5142 18 C 7.6923 2.4950 -0.5333 C.3 1 UNL1 -0.4366 19 C 6.4661 -1.1726 -2.2061 C.3 1 UNL1 -0.4818 20 H -0.5822 -0.3758 -2.2093 H 1 UNL1 0.3231 21 H 1.8652 -0.8504 2.2991 H 1 UNL1 0.3307 22 H 3.6547 -1.6730 -0.2395 H 1 UNL1 0.3343 23 H -6.9421 3.2521 -1.9032 H 1 UNL1 0.3180 24 H -8.1992 1.3968 -0.5659 H 1 UNL1 0.3317 25 O -5.4050 -3.0945 0.8534 O.2 1 UNL1 -0.4490 26 O 9.4211 0.2866 0.6368 O.2 1 UNL1 -0.4526 27 C -0.4628 -2.1620 -0.5314 C.3 1 UNL1 -0.3440 28 C -1.0094 1.4607 0.3444 C.3 1 UNL1 -0.2943 29 C 0.9998 -1.6728 -0.4782 C.3 1 UNL1 -0.2682 30 C -2.4668 1.4842 0.8284 C.3 1 UNL1 -0.2647 31 C -5.5505 1.6867 0.5288 C.3 1 UNL1 -0.3201 32 C -5.9049 -0.6641 -1.2479 C.3 1 UNL1 -0.3003 33 O -1.4182 -0.2964 -1.7093 O.3 1 UNL1 -0.5684 34 O 2.5801 -0.7148 1.6466 O.3 1 UNL1 -0.5855 35 O 3.6129 -0.9470 -0.9031 O.3 1 UNL1 -0.5619 36 O -6.7449 2.9846 -0.9855 O.3 1 UNL1 -0.5692 37 O -7.9188 0.5312 -0.9383 O.3 1 UNL1 -0.5525 38 C -4.8415 -2.0952 0.4791 C.2 1 UNL1 0.4758 39 C 8.2923 0.2116 0.2428 C.2 1 UNL1 0.5868 40 O 7.8279 -0.9610 -0.2741 O.3 1 UNL1 -0.4186 41 C -3.3963 -2.0725 0.1931 C.2 1 UNL1 -0.3486 42 C -2.7303 -0.9236 0.0356 C.2 1 UNL1 0.0772 43 H -3.4941 0.7728 -0.9352 H 1 UNL1 0.1740 44 H -6.5768 -0.8430 0.7915 H 1 UNL1 0.1894 45 H 5.7187 1.1128 -1.3554 H 1 UNL1 0.1587 46 H -0.6815 -2.8629 0.2914 H 1 UNL1 0.1595 47 H -0.6868 -2.7072 -1.4629 H 1 UNL1 0.1602 48 H -2.9331 -3.0521 0.0944 H 1 UNL1 0.1798 49 H 1.0174 0.4334 -1.0669 H 1 UNL1 0.1446 50 H -0.4215 2.2073 0.9045 H 1 UNL1 0.1366 51 H -0.9636 1.7748 -0.7182 H 1 UNL1 0.1561 52 H 0.0104 -1.3917 2.0845 H 1 UNL1 0.1505 53 H -0.0719 0.2958 2.6471 H 1 UNL1 0.1445 54 H -1.5432 -0.5920 2.2681 H 1 UNL1 0.1643 55 H 1.5128 -1.8316 -1.4425 H 1 UNL1 0.1544 56 H 1.5741 -2.2502 0.2667 H 1 UNL1 0.1552 57 H -2.8899 2.4927 0.6516 H 1 UNL1 0.1402 58 H -2.4829 1.3414 1.9254 H 1 UNL1 0.1461 59 H -6.4991 1.6833 1.1074 H 1 UNL1 0.1686 60 H -4.9962 2.5700 0.8958 H 1 UNL1 0.1532 61 H -4.3027 1.1038 2.8295 H 1 UNL1 0.1474 62 H -5.6381 -0.0397 2.7711 H 1 UNL1 0.1582 63 H -3.9830 -0.6209 2.5827 H 1 UNL1 0.1545 64 H 3.3221 1.0014 -1.0907 H 1 UNL1 0.1376 65 H 1.1810 1.6482 2.0244 H 1 UNL1 0.1611 66 H 2.9233 1.8295 2.0349 H 1 UNL1 0.1658 67 H 1.9815 2.4331 0.6563 H 1 UNL1 0.1571 68 H -4.9849 -0.7298 -1.8576 H 1 UNL1 0.1523 69 H -6.5503 -1.5131 -1.5651 H 1 UNL1 0.1726 70 H -4.9715 2.0913 -1.5585 H 1 UNL1 0.1212 71 H 4.6827 1.5961 1.0082 H 1 UNL1 0.1519 72 H 4.8980 -0.1201 1.3543 H 1 UNL1 0.1720 73 H -6.8279 0.7748 -2.6239 H 1 UNL1 0.1207 74 H 7.0003 1.5650 1.2999 H 1 UNL1 0.1713 75 H 5.9307 -1.6189 -0.1272 H 1 UNL1 0.1413 76 H 6.9394 3.2913 -0.5373 H 1 UNL1 0.1486 77 H 8.6105 2.9079 -0.0882 H 1 UNL1 0.1658 78 H 7.9282 2.2534 -1.5776 H 1 UNL1 0.1533 79 H 7.0437 -0.4445 -2.7861 H 1 UNL1 0.1535 80 H 6.9159 -2.1575 -2.3930 H 1 UNL1 0.1646 81 H 5.4391 -1.1912 -2.5980 H 1 UNL1 0.1707 @BOND 1 79 19 1 2 73 10 1 3 81 19 1 4 80 19 1 5 20 33 1 6 19 13 1 7 23 36 1 8 68 32 1 9 33 1 1 10 78 18 1 11 69 32 1 12 70 9 1 13 10 32 1 14 10 9 1 15 10 37 1 16 47 27 1 17 55 29 1 18 45 11 1 19 32 7 1 20 64 8 1 21 49 4 1 22 36 9 1 23 9 31 1 24 37 24 1 25 43 3 1 26 35 8 1 27 35 22 1 28 13 11 1 29 13 40 1 30 13 75 1 31 51 28 1 32 76 18 1 33 18 77 1 34 18 12 1 35 27 29 1 36 27 1 1 37 27 46 1 38 29 4 1 39 29 56 1 40 1 42 1 41 1 2 1 42 11 12 1 43 11 14 1 44 40 39 1 45 8 14 1 46 8 6 1 47 4 2 1 48 4 6 1 49 42 3 1 50 42 41 2 51 48 41 1 52 3 5 1 53 3 30 1 54 41 38 1 55 12 39 1 56 12 74 1 57 39 26 2 58 7 38 1 59 7 44 1 60 7 5 1 61 28 2 1 62 28 30 1 63 28 50 1 64 38 25 2 65 2 15 1 66 14 71 1 67 14 72 1 68 31 5 1 69 31 60 1 70 31 59 1 71 57 30 1 72 67 17 1 73 6 17 1 74 6 34 1 75 5 16 1 76 30 58 1 77 17 65 1 78 17 66 1 79 34 21 1 80 15 52 1 81 15 54 1 82 15 53 1 83 16 63 1 84 16 62 1 85 16 61 1