@MOLECULE (2alpha,3beta,5alpha,11beta,12alpha)-2,11-dihydroxy-4,4-dimethyl-3-(sulfooxy)ergosta-8,14,24(28)-trien-12-yl acetate 91 94 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.0635 -0.4435 0.7826 C.3 1 UNL1 0.0889 2 C -2.6533 -1.4374 -0.2607 C.3 1 UNL1 -0.1547 3 C 2.3375 -0.1062 0.5114 C.3 1 UNL1 0.0387 4 C 3.6968 0.0080 -0.2600 C.3 1 UNL1 -0.1261 5 C 1.5528 1.2096 0.5367 C.3 1 UNL1 0.0507 6 C 0.0376 1.0445 0.8252 C.3 1 UNL1 0.1128 7 C -4.8746 -0.2355 -0.2841 C.3 1 UNL1 0.1192 8 C -4.3263 0.7641 0.7563 C.3 1 UNL1 0.1293 9 C 4.9402 0.3127 0.5914 C.3 1 UNL1 -0.0935 10 C 6.1938 0.3110 -0.3087 C.3 1 UNL1 -0.2784 11 C 7.4885 0.2437 0.5172 C.3 1 UNL1 -0.2913 12 C -2.1423 -0.9259 2.2390 C.3 1 UNL1 -0.4571 13 C 2.4743 -0.6249 1.9459 C.3 1 UNL1 -0.4580 14 C -4.6153 -2.3861 -1.5075 C.3 1 UNL1 -0.4674 15 C -4.6946 -2.4204 0.9817 C.3 1 UNL1 -0.4467 16 C 4.8109 1.6842 1.2676 C.3 1 UNL1 -0.4514 17 C 1.7358 3.4703 -2.3497 C.3 1 UNL1 -0.5113 18 C 9.9939 -1.5985 0.8185 C.3 1 UNL1 -0.4467 19 C 8.3565 -2.2880 -0.9762 C.3 1 UNL1 -0.4448 20 H 0.0505 2.1509 2.4679 H 1 UNL1 0.3186 21 H -5.7474 2.1596 0.5328 H 1 UNL1 0.3613 22 O 1.4713 3.8337 0.0316 O.2 1 UNL1 -0.5238 23 O -7.5886 0.2417 -1.9272 O.2 1 UNL1 -0.9026 24 O -7.4224 1.6629 0.1432 O.2 1 UNL1 -0.8824 25 C -2.8040 0.8952 0.6361 C.3 1 UNL1 -0.3295 26 C -1.9031 -2.7713 -0.1492 C.3 1 UNL1 -0.2749 27 C -0.4404 -2.5715 -0.5560 C.3 1 UNL1 -0.2748 28 C 3.7974 -1.3487 -1.0218 C.3 1 UNL1 -0.2842 29 O -0.1485 1.2227 2.2216 O.3 1 UNL1 -0.5487 30 O -4.7734 2.0657 0.4400 O.3 1 UNL1 -0.6042 31 O -8.7186 -0.4919 0.1297 O.3 1 UNL1 -0.7911 32 C 1.6019 3.0991 -0.9148 C.2 1 UNL1 0.6294 33 C 8.6718 0.1318 -0.3997 C.2 1 UNL1 0.0484 34 O 1.6427 1.7495 -0.7891 O.3 1 UNL1 -0.4343 35 O -6.2362 -0.5182 0.0479 O.3 1 UNL1 -0.7356 36 H -9.1878 -1.0713 -0.4956 H 1 UNL1 0.3904 37 C 9.3485 -1.2109 -0.5189 C.3 1 UNL1 -0.0888 38 C 2.3790 -1.8288 -1.1146 C.2 1 UNL1 -0.1659 39 S -7.4840 0.3796 -0.5046 S.O2 1 UNL1 2.5689 40 C -4.1906 -1.6318 -0.2290 C.3 1 UNL1 0.0745 41 C -0.5822 -0.2817 0.4730 C.2 1 UNL1 -0.0745 42 C 1.5698 -1.1406 -0.2943 C.2 1 UNL1 -0.0515 43 C 0.1396 -1.2719 -0.0846 C.2 1 UNL1 -0.0102 44 C 9.1130 1.1894 -1.0865 C.2 1 UNL1 -0.3948 45 H -2.4165 -0.9979 -1.2681 H 1 UNL1 0.1459 46 H 3.5981 0.8161 -1.0236 H 1 UNL1 0.1527 47 H 2.0066 1.9262 1.2611 H 1 UNL1 0.1574 48 H -0.5024 1.8671 0.2858 H 1 UNL1 0.1423 49 H -2.4604 1.6137 1.4116 H 1 UNL1 0.1746 50 H -2.5651 1.3690 -0.3375 H 1 UNL1 0.1571 51 H -1.9637 -3.1635 0.8836 H 1 UNL1 0.1469 52 H -2.3668 -3.5431 -0.7895 H 1 UNL1 0.1365 53 H -4.8156 0.1933 -1.3095 H 1 UNL1 0.1387 54 H 0.1702 -3.4153 -0.1719 H 1 UNL1 0.1493 55 H -0.3517 -2.6162 -1.6636 H 1 UNL1 0.1500 56 H 2.1189 -2.6263 -1.7835 H 1 UNL1 0.1459 57 H -4.6577 0.5040 1.7832 H 1 UNL1 0.1331 58 H 4.2580 -1.2204 -2.0142 H 1 UNL1 0.1426 59 H 4.4205 -2.0757 -0.4701 H 1 UNL1 0.1499 60 H 5.0540 -0.4748 1.3724 H 1 UNL1 0.1380 61 H -1.5885 -1.8584 2.3870 H 1 UNL1 0.1478 62 H -1.6938 -0.1832 2.9169 H 1 UNL1 0.1753 63 H -3.1723 -1.0844 2.5673 H 1 UNL1 0.1414 64 H 2.9606 -1.6069 1.9626 H 1 UNL1 0.1522 65 H 3.0535 0.0491 2.5840 H 1 UNL1 0.1514 66 H 1.4828 -0.7393 2.4126 H 1 UNL1 0.1713 67 H -4.2848 -3.4288 -1.4878 H 1 UNL1 0.1424 68 H -5.7073 -2.3999 -1.6116 H 1 UNL1 0.1568 69 H -4.2052 -1.9268 -2.4124 H 1 UNL1 0.1442 70 H -4.5980 -1.8505 1.9131 H 1 UNL1 0.1516 71 H -5.7609 -2.6643 0.8782 H 1 UNL1 0.1587 72 H -4.1545 -3.3627 1.1070 H 1 UNL1 0.1384 73 H 6.1713 -0.5468 -1.0060 H 1 UNL1 0.1405 74 H 6.2017 1.2116 -0.9504 H 1 UNL1 0.1435 75 H 3.9920 1.7067 1.9940 H 1 UNL1 0.1447 76 H 5.7261 1.9491 1.8090 H 1 UNL1 0.1455 77 H 4.6238 2.4775 0.5356 H 1 UNL1 0.1458 78 H 7.5839 1.1474 1.1527 H 1 UNL1 0.1491 79 H 7.4423 -0.6073 1.2239 H 1 UNL1 0.1452 80 H 0.8820 4.0881 -2.6727 H 1 UNL1 0.1876 81 H 2.6475 4.0669 -2.5124 H 1 UNL1 0.1846 82 H 1.7859 2.5917 -3.0127 H 1 UNL1 0.1864 83 H 10.1619 -1.1445 -1.2879 H 1 UNL1 0.1380 84 H 9.9509 1.1630 -1.7619 H 1 UNL1 0.1457 85 H 8.6652 2.1673 -1.0242 H 1 UNL1 0.1483 86 H 9.2470 -1.7341 1.6078 H 1 UNL1 0.1455 87 H 10.5509 -2.5370 0.7286 H 1 UNL1 0.1435 88 H 10.6947 -0.8262 1.1558 H 1 UNL1 0.1469 89 H 7.8797 -2.0071 -1.9220 H 1 UNL1 0.1446 90 H 8.8619 -3.2472 -1.1307 H 1 UNL1 0.1424 91 H 7.5637 -2.4490 -0.2375 H 1 UNL1 0.1481 @BOND 1 82 17 1 2 80 17 1 3 81 17 1 4 69 14 1 5 17 32 1 6 58 28 1 7 23 39 2 8 89 19 1 9 56 38 1 10 84 44 1 11 55 27 1 12 68 14 1 13 14 67 1 14 14 40 1 15 53 7 1 16 83 37 1 17 45 2 1 18 90 19 1 19 38 28 1 20 38 42 2 21 44 85 1 22 44 33 2 23 46 4 1 24 28 59 1 25 28 4 1 26 73 10 1 27 19 37 1 28 19 91 1 29 74 10 1 30 32 34 1 31 32 22 2 32 52 26 1 33 34 5 1 34 27 54 1 35 27 26 1 36 27 43 1 37 37 33 1 38 37 18 1 39 39 35 1 40 39 31 1 41 39 24 2 42 36 31 1 43 33 11 1 44 50 25 1 45 10 11 1 46 10 9 1 47 42 43 1 48 42 3 1 49 7 40 1 50 7 35 1 51 7 8 1 52 2 40 1 53 2 26 1 54 2 1 1 55 4 3 1 56 4 9 1 57 40 15 1 58 26 51 1 59 43 41 2 60 48 6 1 61 30 21 1 62 30 8 1 63 41 1 1 64 41 6 1 65 3 5 1 66 3 13 1 67 11 78 1 68 11 79 1 69 77 16 1 70 5 6 1 71 5 47 1 72 9 16 1 73 9 60 1 74 25 8 1 75 25 1 1 76 25 49 1 77 87 18 1 78 8 57 1 79 1 12 1 80 18 88 1 81 18 86 1 82 6 29 1 83 71 15 1 84 15 72 1 85 15 70 1 86 16 76 1 87 16 75 1 88 13 64 1 89 13 66 1 90 13 65 1 91 29 20 1 92 12 61 1 93 12 63 1 94 12 62 1