@MOLECULE (3beta,5alpha,6beta,22e)-5,6-dihydroxyergosta-7,22-dien-3-yl beta-d-glucopyranoside 98 102 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.7728 -0.0932 -0.1037 C.3 1 UNL1 0.0592 2 C 1.3538 -1.3217 0.6505 C.3 1 UNL1 0.2388 3 C -3.4696 0.5253 0.0658 C.3 1 UNL1 0.0843 4 C 6.0843 -0.5771 0.1070 C.3 1 UNL1 0.2829 5 C -0.5514 0.3110 0.6161 C.3 1 UNL1 -0.1494 6 C -2.8901 -0.5201 1.0646 C.3 1 UNL1 -0.1623 7 C 7.1447 -1.0442 -0.9166 C.3 1 UNL1 0.0306 8 C 8.5020 -0.3924 -0.6153 C.3 1 UNL1 0.0680 9 C 8.3548 1.1326 -0.4461 C.3 1 UNL1 0.0733 10 C 7.2358 1.4531 0.5652 C.3 1 UNL1 0.0484 11 C 0.3871 -2.5394 0.6548 C.3 1 UNL1 0.1118 12 C -4.9478 0.6041 0.5441 C.3 1 UNL1 -0.1372 13 C 3.6966 -0.5495 0.2386 C.3 1 UNL1 0.1653 14 C -5.9681 1.1482 -0.4750 C.3 1 UNL1 -0.1013 15 C -9.6131 -0.0548 0.1629 C.3 1 UNL1 -0.1069 16 C 6.8953 2.9502 0.5742 C.3 1 UNL1 -0.0120 17 C 0.5185 -0.4477 -1.5750 C.3 1 UNL1 -0.4656 18 C -3.3774 0.0436 -1.3850 C.3 1 UNL1 -0.4570 19 C -5.7396 2.6346 -0.7776 C.3 1 UNL1 -0.4468 20 C -9.6547 -1.4957 0.6959 C.3 1 UNL1 -0.4453 21 C -12.1096 -0.0146 -0.3005 C.3 1 UNL1 -0.4546 22 C -10.5992 1.6180 -1.4525 C.3 1 UNL1 -0.4563 23 H 1.8461 -1.5590 2.5687 H 1 UNL1 0.3161 24 H 6.5233 -2.9192 -0.8836 H 1 UNL1 0.3383 25 H 9.4183 -1.4861 -1.9819 H 1 UNL1 0.3393 26 H 10.3101 1.3735 -0.3918 H 1 UNL1 0.3382 27 H 0.1758 -2.9718 -1.2709 H 1 UNL1 0.3186 28 H 5.2094 2.6425 1.5485 H 1 UNL1 0.3219 29 C -2.6523 1.8048 0.2729 C.3 1 UNL1 -0.3017 30 C 2.7403 -1.7433 0.1570 C.3 1 UNL1 -0.3688 31 C -1.1766 1.5482 -0.0671 C.3 1 UNL1 -0.2704 32 C -3.9581 -1.6233 1.0940 C.3 1 UNL1 -0.2730 33 C 1.7949 1.0605 -0.0045 C.3 1 UNL1 -0.2848 34 C -5.2915 -0.8594 0.9470 C.3 1 UNL1 -0.2795 35 C 3.1697 0.6573 -0.5430 C.3 1 UNL1 -0.3153 36 O 1.4695 -0.8687 1.9930 O.3 1 UNL1 -0.5746 37 O 7.3662 -2.4294 -0.7519 O.3 1 UNL1 -0.5595 38 O 9.3604 -0.5380 -1.7290 O.3 1 UNL1 -0.5651 39 O 9.5283 1.6585 0.1347 O.3 1 UNL1 -0.5508 40 O 0.6263 -3.3406 -0.4841 O.3 1 UNL1 -0.5541 41 O 5.9912 3.2318 1.6193 O.3 1 UNL1 -0.5390 42 O 4.8748 -1.0220 -0.4253 O.3 1 UNL1 -0.4553 43 C -10.7133 0.1910 -0.9002 C.3 1 UNL1 -0.0675 44 C -7.3470 0.9808 0.0996 C.2 1 UNL1 -0.1812 45 C -8.2563 0.1661 -0.4404 C.2 1 UNL1 -0.1761 46 O 6.0328 0.8424 0.1308 O.3 1 UNL1 -0.4779 47 C -1.0460 -2.1420 0.7512 C.2 1 UNL1 -0.3310 48 C -1.4760 -0.8742 0.7515 C.2 1 UNL1 0.0711 49 H -2.8693 -0.0514 2.0893 H 1 UNL1 0.1551 50 H -0.2823 0.6076 1.6706 H 1 UNL1 0.1751 51 H -4.9882 1.2481 1.4520 H 1 UNL1 0.1346 52 H 6.2350 -0.9639 1.1352 H 1 UNL1 0.1229 53 H 6.8114 -0.8485 -1.9604 H 1 UNL1 0.1610 54 H -1.7274 -2.9829 0.8584 H 1 UNL1 0.1641 55 H 8.9959 -0.8639 0.2654 H 1 UNL1 0.1533 56 H 8.1911 1.6256 -1.4303 H 1 UNL1 0.1501 57 H 7.4950 1.0969 1.5869 H 1 UNL1 0.1517 58 H 0.6622 -3.2363 1.4865 H 1 UNL1 0.1441 59 H -3.0403 2.6248 -0.3582 H 1 UNL1 0.1410 60 H -2.7493 2.1592 1.3154 H 1 UNL1 0.1389 61 H 3.1275 -2.5941 0.7458 H 1 UNL1 0.1542 62 H 2.6870 -2.1293 -0.8816 H 1 UNL1 0.1798 63 H -0.5848 2.4422 0.2118 H 1 UNL1 0.1366 64 H -1.0830 1.4583 -1.1666 H 1 UNL1 0.1445 65 H -3.8201 -2.3367 0.2646 H 1 UNL1 0.1415 66 H -3.9189 -2.2094 2.0234 H 1 UNL1 0.1361 67 H 1.4277 1.9452 -0.5551 H 1 UNL1 0.1394 68 H 1.8881 1.3725 1.0563 H 1 UNL1 0.1556 69 H -7.5442 1.5628 0.9961 H 1 UNL1 0.1452 70 H -8.0596 -0.4092 -1.3424 H 1 UNL1 0.1439 71 H -5.8686 -0.8723 1.8834 H 1 UNL1 0.1350 72 H -5.9319 -1.3385 0.1891 H 1 UNL1 0.1425 73 H 3.9243 -0.2823 1.2921 H 1 UNL1 0.1277 74 H -5.8773 0.5727 -1.4288 H 1 UNL1 0.1433 75 H -9.7837 0.6485 1.0135 H 1 UNL1 0.1389 76 H 3.8809 1.5019 -0.4635 H 1 UNL1 0.1549 77 H 3.1238 0.4191 -1.6221 H 1 UNL1 0.1538 78 H 0.3610 0.4531 -2.1802 H 1 UNL1 0.1517 79 H 1.3698 -0.9774 -2.0187 H 1 UNL1 0.1543 80 H -0.3716 -1.0778 -1.6886 H 1 UNL1 0.1477 81 H -4.0463 -0.8052 -1.5674 H 1 UNL1 0.1489 82 H -3.6433 0.8397 -2.0874 H 1 UNL1 0.1427 83 H -2.3634 -0.2922 -1.6313 H 1 UNL1 0.1506 84 H 7.7869 3.5613 0.8178 H 1 UNL1 0.1628 85 H 6.4536 3.2790 -0.3835 H 1 UNL1 0.1293 86 H -10.5702 -0.5329 -1.7370 H 1 UNL1 0.1299 87 H -5.6932 3.2319 0.1388 H 1 UNL1 0.1443 88 H -4.8055 2.7896 -1.3277 H 1 UNL1 0.1435 89 H -6.5539 3.0364 -1.3921 H 1 UNL1 0.1468 90 H -8.7880 -1.7002 1.3356 H 1 UNL1 0.1463 91 H -10.5529 -1.6758 1.2942 H 1 UNL1 0.1432 92 H -9.6434 -2.2263 -0.1194 H 1 UNL1 0.1444 93 H -12.8911 0.2357 -1.0261 H 1 UNL1 0.1426 94 H -12.2677 -1.0547 0.0029 H 1 UNL1 0.1422 95 H -12.2646 0.6167 0.5806 H 1 UNL1 0.1440 96 H -9.6145 1.7951 -1.9004 H 1 UNL1 0.1481 97 H -11.3523 1.8066 -2.2240 H 1 UNL1 0.1412 98 H -10.7377 2.3646 -0.6636 H 1 UNL1 0.1444 @BOND 1 97 22 1 2 78 17 1 3 82 18 1 4 79 17 1 5 25 38 1 6 53 7 1 7 96 22 1 8 86 43 1 9 38 8 1 10 80 17 1 11 83 18 1 12 77 35 1 13 17 1 1 14 81 18 1 15 22 43 1 16 22 98 1 17 56 9 1 18 74 14 1 19 89 19 1 20 18 3 1 21 70 45 1 22 88 19 1 23 27 40 1 24 64 31 1 25 93 21 1 26 7 37 1 27 7 8 1 28 7 4 1 29 43 21 1 30 43 15 1 31 24 37 1 32 62 30 1 33 19 14 1 34 19 87 1 35 8 9 1 36 8 55 1 37 67 33 1 38 35 76 1 39 35 33 1 40 35 13 1 41 40 11 1 42 14 44 1 43 14 12 1 44 9 39 1 45 9 10 1 46 45 44 2 47 45 15 1 48 42 4 1 49 42 13 1 50 26 39 1 51 85 16 1 52 59 29 1 53 21 94 1 54 21 95 1 55 92 20 1 56 1 33 1 57 1 5 1 58 1 2 1 59 31 63 1 60 31 29 1 61 31 5 1 62 33 68 1 63 3 29 1 64 3 12 1 65 3 6 1 66 44 69 1 67 4 46 1 68 4 52 1 69 46 10 1 70 30 13 1 71 30 2 1 72 30 61 1 73 15 20 1 74 15 75 1 75 72 34 1 76 13 73 1 77 65 32 1 78 29 60 1 79 12 34 1 80 12 51 1 81 10 16 1 82 10 57 1 83 16 84 1 84 16 41 1 85 5 48 1 86 5 50 1 87 2 11 1 88 2 36 1 89 11 47 1 90 11 58 1 91 20 91 1 92 20 90 1 93 47 48 2 94 47 54 1 95 48 6 1 96 34 32 1 97 34 71 1 98 6 32 1 99 6 49 1 100 32 66 1 101 28 41 1 102 36 23 1