@MOLECULE (3beta,5beta,6beta,7beta,17alpha,22e)-7-hydroxy-3-[(2-methylalanyl)oxy]-5,6-epoxyergosta-8(14),22-dien-18-oic acid 88 92 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.7807 -0.7700 0.7678 C.3 1 UNL1 0.1599 2 C 2.0153 -0.9462 2.0445 C.3 1 UNL1 -0.0721 3 C 2.0240 -0.6193 -0.5545 C.3 1 UNL1 0.0591 4 C 0.6051 -0.0189 -0.2656 C.3 1 UNL1 -0.1144 5 C 0.5005 -1.0053 2.0833 C.3 1 UNL1 0.1377 6 C -2.2214 -0.9235 -0.6796 C.3 1 UNL1 -0.0383 7 C -3.6994 -0.8661 -0.1784 C.3 1 UNL1 -0.1152 8 C 4.6904 0.6696 -0.1301 C.3 1 UNL1 0.1534 9 C -4.1747 0.5486 0.2244 C.3 1 UNL1 -0.0938 10 C -8.0079 1.1002 -0.1458 C.3 1 UNL1 -0.1119 11 C 1.9237 -2.0196 -1.1766 C.3 1 UNL1 -0.4489 12 C -3.4899 1.0955 1.4822 C.3 1 UNL1 -0.4453 13 C 9.1400 2.6806 -0.2101 C.3 1 UNL1 -0.4599 14 C 8.6398 0.6764 1.2489 C.3 1 UNL1 -0.5043 15 C -8.6409 0.3885 -1.3505 C.3 1 UNL1 -0.4457 16 C -10.0591 2.5406 0.2645 C.3 1 UNL1 -0.4540 17 C -7.8380 3.2504 1.1747 C.3 1 UNL1 -0.4570 18 H 0.4954 -2.9808 2.1156 H 1 UNL1 0.3322 19 H 9.5653 0.3229 -1.3843 H 1 UNL1 0.2610 20 H 8.0457 -0.3087 -1.2576 H 1 UNL1 0.2684 21 O -2.6470 -2.0654 -2.7966 O.2 1 UNL1 -0.5248 22 O 6.3427 2.8172 -0.0783 O.2 1 UNL1 -0.5073 23 C 4.2237 -0.3343 0.9198 C.3 1 UNL1 -0.3468 24 C 2.7223 0.3393 -1.5499 C.3 1 UNL1 -0.2848 25 C -0.1702 0.1631 -1.5893 C.3 1 UNL1 -0.2794 26 C -1.6737 0.3359 -1.3566 C.3 1 UNL1 -0.2834 27 C 4.2438 0.2349 -1.5216 C.3 1 UNL1 -0.3136 28 C -2.2816 -1.9830 1.5243 C.3 1 UNL1 -0.2699 29 C -3.7256 -1.8731 0.9945 C.3 1 UNL1 -0.2783 30 O 0.1455 -2.2425 2.6660 O.3 1 UNL1 -0.5435 31 O -1.4511 -3.1132 -1.2448 O.3 1 UNL1 -0.5421 32 C -2.1551 -2.0461 -1.6976 C.2 1 UNL1 0.6306 33 C 6.8416 1.7253 -0.1012 C.2 1 UNL1 0.5958 34 O 6.1230 0.5787 -0.0942 O.3 1 UNL1 -0.4683 35 H -1.4056 -3.8568 -1.8967 H 1 UNL1 0.3473 36 C -8.5470 2.5454 0.0105 C.3 1 UNL1 -0.0683 37 C -5.6604 0.5109 0.4483 C.2 1 UNL1 -0.1928 38 C -6.5222 1.1366 -0.3566 C.2 1 UNL1 -0.1608 39 O 2.6067 -2.0630 1.3812 O.3 1 UNL1 -0.3677 40 N 8.5903 0.5408 -1.2695 N.3 1 UNL1 -0.6566 41 C 8.3401 1.3807 -0.0847 C.3 1 UNL1 0.1958 42 C -0.1617 -0.8196 0.7465 C.2 1 UNL1 -0.1511 43 C -1.4166 -1.2420 0.5546 C.2 1 UNL1 0.0409 44 H 2.4768 -0.7003 3.0060 H 1 UNL1 0.1581 45 H 0.7602 1.0000 0.1825 H 1 UNL1 0.1452 46 H -4.3813 -1.2116 -0.9935 H 1 UNL1 0.1538 47 H 0.0897 -0.2666 2.8189 H 1 UNL1 0.1508 48 H 4.4058 0.0761 1.9331 H 1 UNL1 0.1590 49 H 4.8700 -1.2435 0.8652 H 1 UNL1 0.1833 50 H 2.3591 0.1313 -2.5756 H 1 UNL1 0.1497 51 H 2.4286 1.3875 -1.3389 H 1 UNL1 0.1433 52 H 0.2193 1.0418 -2.1364 H 1 UNL1 0.1421 53 H -0.0001 -0.7067 -2.2548 H 1 UNL1 0.1526 54 H 1.2265 -2.6518 -0.6063 H 1 UNL1 0.1693 55 H 1.5687 -1.9940 -2.2105 H 1 UNL1 0.1437 56 H 2.8963 -2.5256 -1.1727 H 1 UNL1 0.1535 57 H -2.1982 0.5248 -2.3140 H 1 UNL1 0.1588 58 H -1.8525 1.2266 -0.7237 H 1 UNL1 0.1580 59 H 4.3694 1.7086 0.1080 H 1 UNL1 0.1503 60 H 4.7037 0.8760 -2.2974 H 1 UNL1 0.1564 61 H 4.5846 -0.7934 -1.7444 H 1 UNL1 0.1593 62 H -2.1882 -1.5753 2.5491 H 1 UNL1 0.1620 63 H -1.9615 -3.0410 1.6023 H 1 UNL1 0.1662 64 H -4.4221 -1.5603 1.7867 H 1 UNL1 0.1443 65 H -4.0860 -2.8561 0.6461 H 1 UNL1 0.1398 66 H -3.9492 1.2415 -0.6272 H 1 UNL1 0.1390 67 H -5.9842 -0.0591 1.3151 H 1 UNL1 0.1466 68 H -3.7860 2.1330 1.6683 H 1 UNL1 0.1399 69 H -3.7515 0.5147 2.3738 H 1 UNL1 0.1495 70 H -2.3977 1.0635 1.3905 H 1 UNL1 0.1521 71 H -6.1999 1.7077 -1.2251 H 1 UNL1 0.1452 72 H -8.2602 0.5296 0.7806 H 1 UNL1 0.1393 73 H 8.9754 3.1451 -1.1950 H 1 UNL1 0.1750 74 H 8.8296 3.4164 0.5430 H 1 UNL1 0.1651 75 H 10.2150 2.5103 -0.0990 H 1 UNL1 0.1502 76 H 9.7017 0.4230 1.3348 H 1 UNL1 0.1566 77 H 8.3890 1.3139 2.1049 H 1 UNL1 0.1630 78 H 8.0643 -0.2523 1.3544 H 1 UNL1 0.1654 79 H -8.3408 3.1067 -0.9315 H 1 UNL1 0.1302 80 H -8.1649 -0.5843 -1.5238 H 1 UNL1 0.1498 81 H -9.7088 0.2071 -1.1923 H 1 UNL1 0.1431 82 H -8.5343 0.9765 -2.2680 H 1 UNL1 0.1449 83 H -10.3166 1.9389 1.1423 H 1 UNL1 0.1442 84 H -10.4321 3.5556 0.4400 H 1 UNL1 0.1428 85 H -10.6099 2.1348 -0.5906 H 1 UNL1 0.1431 86 H -6.7536 3.2884 1.0193 H 1 UNL1 0.1473 87 H -8.1912 4.2803 1.2886 H 1 UNL1 0.1416 88 H -8.0141 2.7322 2.1230 H 1 UNL1 0.1448 @BOND 1 21 32 2 2 50 24 1 3 57 26 1 4 60 27 1 5 82 15 1 6 53 25 1 7 55 11 1 8 52 25 1 9 35 31 1 10 61 27 1 11 32 31 1 12 32 6 1 13 25 26 1 14 25 4 1 15 24 27 1 16 24 51 1 17 24 3 1 18 80 15 1 19 27 8 1 20 19 40 1 21 26 58 1 22 26 6 1 23 15 81 1 24 15 10 1 25 40 20 1 26 40 41 1 27 71 38 1 28 73 13 1 29 11 56 1 30 11 54 1 31 11 3 1 32 46 7 1 33 79 36 1 34 6 7 1 35 6 43 1 36 66 9 1 37 85 16 1 38 3 4 1 39 3 1 1 40 38 10 1 41 38 37 2 42 4 45 1 43 4 42 1 44 13 75 1 45 13 41 1 46 13 74 1 47 7 9 1 48 7 29 1 49 10 36 1 50 10 72 1 51 8 34 1 52 8 59 1 53 8 23 1 54 33 34 1 55 33 41 1 56 33 22 2 57 41 14 1 58 36 16 1 59 36 17 1 60 9 37 1 61 9 12 1 62 16 84 1 63 16 83 1 64 37 67 1 65 43 42 2 66 43 28 1 67 65 29 1 68 42 5 1 69 1 23 1 70 1 39 1 71 1 2 1 72 49 23 1 73 23 48 1 74 29 28 1 75 29 64 1 76 86 17 1 77 17 87 1 78 17 88 1 79 14 76 1 80 14 78 1 81 14 77 1 82 39 2 1 83 70 12 1 84 12 68 1 85 12 69 1 86 28 63 1 87 28 62 1 88 2 5 1 89 2 44 1 90 5 30 1 91 5 47 1 92 18 30 1