@MOLECULE (3beta,5alpha,6beta,22r,24xi)-3,5,22,24-tetrahydroxyergostan-6-yl acetate 88 91 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.3024 1.2569 0.3959 C.3 1 UNL1 0.0821 2 C 0.0293 1.5251 -0.3719 C.3 1 UNL1 -0.1400 3 C 1.1099 -0.5123 0.5792 C.3 1 UNL1 -0.1376 4 C 1.2517 1.0203 0.3955 C.3 1 UNL1 -0.1102 5 C 2.2747 -1.0760 1.4473 C.3 1 UNL1 0.0392 6 C -2.3086 1.9860 -0.5448 C.3 1 UNL1 -0.1408 7 C -1.4587 -0.2685 0.4526 C.3 1 UNL1 -0.3129 8 C -0.2594 -0.8939 1.1819 C.3 1 UNL1 -0.2665 9 C -0.0434 3.0222 -0.7025 C.3 1 UNL1 -0.2810 10 C -1.5424 3.2665 -0.9907 C.3 1 UNL1 -0.2799 11 C 2.5289 1.3802 -0.3913 C.3 1 UNL1 -0.3359 12 C 3.6208 -0.3816 1.0653 C.3 1 UNL1 0.2760 13 C 3.5464 0.2462 -0.3540 C.3 1 UNL1 0.0713 14 C -3.7404 2.3061 -0.0801 C.3 1 UNL1 -0.1595 15 C -1.3049 1.8416 1.8075 C.3 1 UNL1 -0.4548 16 C 2.0390 -0.8420 2.9478 C.3 1 UNL1 -0.4434 17 C 2.3914 -2.6053 1.2149 C.3 1 UNL1 -0.2943 18 C -4.7609 0.0801 -0.8481 C.3 1 UNL1 -0.4108 19 C -4.5256 1.0333 0.3334 C.3 1 UNL1 0.1616 20 C 4.8198 -1.3341 1.2005 C.3 1 UNL1 -0.4011 21 C -3.8605 3.3241 1.0588 C.3 1 UNL1 -0.4333 22 C -5.1779 -1.3404 -0.3988 C.3 1 UNL1 0.3369 23 C -5.3419 -2.2810 -1.6321 C.3 1 UNL1 -0.1394 24 C 3.2668 -2.9717 0.0182 C.3 1 UNL1 -0.3192 25 C -5.6620 -3.7078 -1.1736 C.3 1 UNL1 -0.4469 26 C -4.0884 -2.3063 -2.5152 C.3 1 UNL1 -0.4506 27 C 4.7217 -2.5288 0.2507 C.3 1 UNL1 0.1811 28 O 5.2526 -2.2241 -1.0307 O.3 1 UNL1 -0.5967 29 O 3.8002 0.6667 1.9977 O.3 1 UNL1 -0.5608 30 O 4.8556 0.7855 -0.5373 O.3 1 UNL1 -0.4823 31 O -5.7666 1.4364 0.8793 O.3 1 UNL1 -0.5612 32 O -4.1829 -1.8520 0.4690 O.3 1 UNL1 -0.5755 33 C -6.4433 -1.3163 0.4576 C.3 1 UNL1 -0.4784 34 C 5.3319 1.1449 -1.7646 C.2 1 UNL1 0.6245 35 O 6.4344 1.6259 -1.7484 O.2 1 UNL1 -0.4474 36 C 4.5159 0.8790 -2.9814 C.3 1 UNL1 -0.5498 37 H -0.0126 0.9623 -1.3398 H 1 UNL1 0.1318 38 H 1.1696 -0.9832 -0.4321 H 1 UNL1 0.1325 39 H 1.3115 1.4974 1.4022 H 1 UNL1 0.1594 40 H -2.4171 1.3352 -1.4515 H 1 UNL1 0.1242 41 H -1.5528 -0.6881 -0.5629 H 1 UNL1 0.1256 42 H -2.3907 -0.5369 0.9910 H 1 UNL1 0.1605 43 H -0.3064 -0.5913 2.2463 H 1 UNL1 0.1509 44 H -0.3668 -1.9949 1.1797 H 1 UNL1 0.1307 45 H 0.5859 3.2923 -1.5613 H 1 UNL1 0.1281 46 H 0.3060 3.6345 0.1445 H 1 UNL1 0.1423 47 H -1.8981 4.1588 -0.4526 H 1 UNL1 0.1404 48 H -1.7168 3.4641 -2.0580 H 1 UNL1 0.1271 49 H 2.9766 2.2964 0.0475 H 1 UNL1 0.1676 50 H 2.2836 1.6385 -1.4368 H 1 UNL1 0.1399 51 H 3.3545 -0.5310 -1.1229 H 1 UNL1 0.1421 52 H -4.2564 2.7502 -0.9720 H 1 UNL1 0.1289 53 H -2.2084 1.5468 2.3537 H 1 UNL1 0.1491 54 H -1.2617 2.9358 1.7877 H 1 UNL1 0.1487 55 H -0.4466 1.4981 2.3965 H 1 UNL1 0.1488 56 H 1.7738 0.2053 3.1488 H 1 UNL1 0.1627 57 H 2.9495 -1.0392 3.5285 H 1 UNL1 0.1550 58 H 1.2467 -1.4814 3.3461 H 1 UNL1 0.1388 59 H 1.3826 -3.0414 1.0885 H 1 UNL1 0.1428 60 H 2.8005 -3.0888 2.1243 H 1 UNL1 0.1460 61 H -3.8339 0.0162 -1.4482 H 1 UNL1 0.1537 62 H -5.5357 0.4919 -1.5176 H 1 UNL1 0.1495 63 H -4.0502 0.5136 1.1977 H 1 UNL1 0.1636 64 H 4.8787 -1.6801 2.2519 H 1 UNL1 0.1698 65 H 5.7663 -0.7807 1.0326 H 1 UNL1 0.1713 66 H -3.7398 2.8536 2.0424 H 1 UNL1 0.1566 67 H -4.8557 3.7857 1.0651 H 1 UNL1 0.1434 68 H -3.1222 4.1275 0.9789 H 1 UNL1 0.1404 69 H -6.1966 -1.8968 -2.2377 H 1 UNL1 0.1372 70 H 2.8811 -2.5166 -0.9141 H 1 UNL1 0.1539 71 H 3.2319 -4.0612 -0.1674 H 1 UNL1 0.1458 72 H -4.9665 -4.0411 -0.3925 H 1 UNL1 0.1571 73 H -5.6011 -4.4215 -2.0011 H 1 UNL1 0.1392 74 H -6.6731 -3.7811 -0.7577 H 1 UNL1 0.1455 75 H -3.1977 -2.6138 -1.9574 H 1 UNL1 0.1393 76 H -3.8880 -1.3319 -2.9732 H 1 UNL1 0.1433 77 H -4.2092 -3.0211 -3.3390 H 1 UNL1 0.1469 78 H 5.3523 -3.3758 0.6057 H 1 UNL1 0.1280 79 H 5.6257 -1.3235 -1.0559 H 1 UNL1 0.3293 80 H 4.5388 1.2480 1.7133 H 1 UNL1 0.3306 81 H -6.3154 1.8948 0.2189 H 1 UNL1 0.3063 82 H -3.4001 -2.1571 -0.0272 H 1 UNL1 0.3129 83 H -7.3007 -0.9284 -0.0953 H 1 UNL1 0.1446 84 H -6.2993 -0.6758 1.3439 H 1 UNL1 0.1875 85 H -6.6868 -2.3130 0.8411 H 1 UNL1 0.1549 86 H 3.6147 1.5072 -3.0213 H 1 UNL1 0.1846 87 H 4.2012 -0.1740 -3.0518 H 1 UNL1 0.1872 88 H 5.1014 1.0981 -3.8917 H 1 UNL1 0.1916 @BOND 1 88 36 1 2 77 26 1 3 87 36 1 4 86 36 1 5 36 34 1 6 76 26 1 7 26 75 1 8 26 23 1 9 69 23 1 10 48 10 1 11 73 25 1 12 34 35 2 13 34 30 1 14 23 25 1 15 23 22 1 16 45 9 1 17 62 18 1 18 40 6 1 19 61 18 1 20 50 11 1 21 37 2 1 22 25 74 1 23 25 72 1 24 51 13 1 25 79 28 1 26 28 27 1 27 10 9 1 28 10 6 1 29 10 47 1 30 52 14 1 31 70 24 1 32 18 22 1 33 18 19 1 34 9 2 1 35 9 46 1 36 41 7 1 37 6 14 1 38 6 1 1 39 30 13 1 40 38 3 1 41 22 33 1 42 22 32 1 43 11 13 1 44 11 49 1 45 11 4 1 46 2 4 1 47 2 1 1 48 13 12 1 49 71 24 1 50 83 33 1 51 14 19 1 52 14 21 1 53 82 32 1 54 24 27 1 55 24 17 1 56 81 31 1 57 27 78 1 58 27 20 1 59 19 31 1 60 19 63 1 61 4 3 1 62 4 39 1 63 1 7 1 64 1 15 1 65 7 42 1 66 7 8 1 67 33 85 1 68 33 84 1 69 3 8 1 70 3 5 1 71 68 21 1 72 65 20 1 73 21 67 1 74 21 66 1 75 12 20 1 76 12 5 1 77 12 29 1 78 59 17 1 79 44 8 1 80 8 43 1 81 20 64 1 82 17 5 1 83 17 60 1 84 5 16 1 85 80 29 1 86 54 15 1 87 15 53 1 88 15 55 1 89 16 56 1 90 16 58 1 91 16 57 1