@MOLECULE methyl (4alpha,5alpha)-4-methyl-3,11-dioxoergosta-8,24(28)-dien-26-oate 78 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 6.0083 2.0511 0.8608 C.3 1 UNL1 -0.3840 2 C 6.7872 1.3280 -0.2031 C.2 1 UNL1 0.4875 3 C 6.4993 -0.1545 -0.3739 C.3 1 UNL1 -0.2109 4 C 4.4945 1.8836 0.6762 C.3 1 UNL1 -0.2742 5 O 7.6193 1.8808 -0.8772 O.2 1 UNL1 -0.4761 6 C 7.6351 -0.9243 0.3029 C.3 1 UNL1 -0.4396 7 C 4.0868 0.6068 -0.1020 C.3 1 UNL1 0.0976 8 C 5.1287 -0.4984 0.2318 C.3 1 UNL1 -0.1242 9 C 4.6408 -1.8681 -0.2512 C.3 1 UNL1 -0.2735 10 C 3.3786 -2.2505 0.5279 C.3 1 UNL1 -0.2947 11 C 2.7018 0.1513 0.2967 C.2 1 UNL1 -0.2386 12 C 2.3882 -1.1368 0.5464 C.2 1 UNL1 0.0841 13 C 0.1799 0.7844 0.2192 C.3 1 UNL1 -0.4187 14 C 1.6409 1.1893 0.3219 C.2 1 UNL1 0.4954 15 C 0.0005 -0.7072 -0.0658 C.3 1 UNL1 0.0988 16 C 0.9746 -1.4648 0.9011 C.3 1 UNL1 -0.1818 17 C 0.4770 -2.9149 0.8520 C.3 1 UNL1 -0.2693 18 C -1.0542 -2.7915 0.6795 C.3 1 UNL1 -0.2790 19 C -1.3632 -1.2983 0.3863 C.3 1 UNL1 -0.1394 20 C 4.0307 0.9140 -1.6109 C.3 1 UNL1 -0.4632 21 O 1.8858 2.3690 0.4311 O.2 1 UNL1 -0.4811 22 C 0.3285 -0.9900 -1.5311 C.3 1 UNL1 -0.4625 23 C -2.6202 -1.1128 -0.4872 C.3 1 UNL1 -0.0927 24 C -2.8889 0.3866 -0.7256 C.3 1 UNL1 -0.2673 25 C -2.6387 -1.8655 -1.8206 C.3 1 UNL1 -0.4512 26 C -4.3825 0.6839 -0.9538 C.3 1 UNL1 -0.3032 27 C -5.0105 1.3218 0.2489 C.2 1 UNL1 0.0463 28 C -6.1065 0.5730 0.9646 C.3 1 UNL1 -0.1889 29 C -4.6273 2.5266 0.6806 C.2 1 UNL1 -0.3616 30 C -5.6150 -0.7606 1.5306 C.3 1 UNL1 -0.4304 31 C -7.2372 0.3007 -0.0013 C.2 1 UNL1 0.5963 32 O -8.3039 1.0688 0.3379 O.3 1 UNL1 -0.4125 33 O -7.2600 -0.4638 -0.9296 O.2 1 UNL1 -0.5092 34 C -9.4636 0.9321 -0.4762 C.3 1 UNL1 -0.1706 35 H 6.2700 3.1300 0.8596 H 1 UNL1 0.1722 36 H 6.3226 1.6716 1.8538 H 1 UNL1 0.1602 37 H 6.4990 -0.3909 -1.4671 H 1 UNL1 0.1674 38 H 4.0851 2.7765 0.1571 H 1 UNL1 0.1741 39 H 4.0022 1.8874 1.6678 H 1 UNL1 0.1525 40 H 7.6751 -0.7325 1.3810 H 1 UNL1 0.1452 41 H 8.6086 -0.6385 -0.1211 H 1 UNL1 0.1610 42 H 7.5245 -2.0054 0.1637 H 1 UNL1 0.1468 43 H 5.2286 -0.5368 1.3461 H 1 UNL1 0.1455 44 H 5.4243 -2.6342 -0.1108 H 1 UNL1 0.1393 45 H 4.4289 -1.8459 -1.3366 H 1 UNL1 0.1462 46 H 3.6397 -2.5226 1.5739 H 1 UNL1 0.1580 47 H 2.9372 -3.1686 0.0876 H 1 UNL1 0.1540 48 H -0.3257 1.0796 1.1618 H 1 UNL1 0.1729 49 H -0.3020 1.4041 -0.5654 H 1 UNL1 0.1809 50 H 0.8025 -1.0880 1.9462 H 1 UNL1 0.1578 51 H 0.7430 -3.4728 1.7615 H 1 UNL1 0.1340 52 H 0.9170 -3.4670 0.0049 H 1 UNL1 0.1390 53 H -1.5870 -3.1247 1.5825 H 1 UNL1 0.1320 54 H -1.4026 -3.4432 -0.1374 H 1 UNL1 0.1416 55 H -1.6093 -0.8116 1.3678 H 1 UNL1 0.1314 56 H 3.2308 1.6332 -1.8320 H 1 UNL1 0.1577 57 H 3.8378 0.0122 -2.1990 H 1 UNL1 0.1435 58 H 4.9624 1.3620 -1.9733 H 1 UNL1 0.1559 59 H -0.3152 -0.4098 -2.2022 H 1 UNL1 0.1511 60 H 0.1989 -2.0506 -1.7731 H 1 UNL1 0.1518 61 H 1.3657 -0.7251 -1.7732 H 1 UNL1 0.1541 62 H -3.4662 -1.5251 0.1273 H 1 UNL1 0.1346 63 H -2.3024 0.7361 -1.5953 H 1 UNL1 0.1396 64 H -2.5225 0.9778 0.1356 H 1 UNL1 0.1449 65 H -1.9894 -1.4051 -2.5713 H 1 UNL1 0.1484 66 H -3.6525 -1.8762 -2.2422 H 1 UNL1 0.1476 67 H -2.3234 -2.9076 -1.7091 H 1 UNL1 0.1401 68 H -4.9199 -0.2410 -1.2531 H 1 UNL1 0.1711 69 H -4.5002 1.3585 -1.8282 H 1 UNL1 0.1539 70 H -6.4950 1.1999 1.8151 H 1 UNL1 0.1782 71 H -3.8494 3.1058 0.2065 H 1 UNL1 0.1571 72 H -5.0547 3.0316 1.5305 H 1 UNL1 0.1482 73 H -5.4024 -1.4864 0.7314 H 1 UNL1 0.1657 74 H -6.3608 -1.2153 2.1933 H 1 UNL1 0.1502 75 H -4.6932 -0.6225 2.1104 H 1 UNL1 0.1590 76 H -9.8427 -0.0940 -0.4226 H 1 UNL1 0.1394 77 H -9.2321 1.2002 -1.5127 H 1 UNL1 0.1414 78 H -10.1664 1.6429 -0.0263 H 1 UNL1 0.1468 @BOND 1 65 25 1 2 66 25 1 3 59 22 1 4 57 20 1 5 58 20 1 6 56 20 1 7 69 26 1 8 25 67 1 9 25 23 1 10 61 22 1 11 60 22 1 12 20 7 1 13 63 24 1 14 22 15 1 15 77 34 1 16 37 3 1 17 45 9 1 18 68 26 1 19 26 24 1 20 26 27 1 21 33 31 2 22 5 2 2 23 24 23 1 24 24 64 1 25 49 13 1 26 23 62 1 27 23 19 1 28 34 76 1 29 34 78 1 30 34 32 1 31 3 2 1 32 3 8 1 33 3 6 1 34 9 44 1 35 9 8 1 36 9 10 1 37 2 1 1 38 54 18 1 39 41 6 1 40 7 8 1 41 7 11 1 42 7 4 1 43 15 13 1 44 15 19 1 45 15 16 1 46 31 32 1 47 31 28 1 48 52 17 1 49 47 10 1 50 38 4 1 51 42 6 1 52 71 29 1 53 13 14 1 54 13 48 1 55 8 43 1 56 27 29 2 57 27 28 1 58 11 14 1 59 11 12 2 60 6 40 1 61 14 21 2 62 19 18 1 63 19 55 1 64 10 12 1 65 10 46 1 66 12 16 1 67 4 1 1 68 4 39 1 69 18 17 1 70 18 53 1 71 29 72 1 72 73 30 1 73 17 16 1 74 17 51 1 75 35 1 1 76 1 36 1 77 16 50 1 78 28 30 1 79 28 70 1 80 30 75 1 81 30 74 1