@MOLECULE (3beta,5alpha,22s,24r)-ergostane-3,22-diol 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.2796 0.4507 0.1804 O.3 1 UNL1111111111 -0.5690 2 O 4.1904 0.1602 -2.6395 O.3 1 UNL1111111111 -0.5624 3 C 0.3935 0.1667 -0.2260 C.3 1 UNL1111111111 0.0741 4 C -0.5005 -1.0901 -0.4597 C.3 1 UNL1111111111 -0.1455 5 C -1.8516 -0.9580 0.2431 C.3 1 UNL1111111111 -0.1218 6 C -2.5908 0.2448 -0.4004 C.3 1 UNL1111111111 -0.1370 7 C -4.0007 0.4327 0.2359 C.3 1 UNL1111111111 0.0660 8 C 1.7169 -0.3011 -0.9049 C.3 1 UNL1111111111 -0.1360 9 C -0.3246 1.3416 -0.9038 C.3 1 UNL1111111111 -0.2985 10 C -4.7810 -0.8949 0.0147 C.3 1 UNL1111111111 -0.1111 11 C -1.7346 1.5234 -0.3123 C.3 1 UNL1111111111 -0.2797 12 C 0.4071 -2.2596 -0.0603 C.3 1 UNL1111111111 -0.2793 13 C -2.6713 -2.2474 0.0829 C.3 1 UNL1111111111 -0.2838 14 C 1.8162 -1.8045 -0.5026 C.3 1 UNL1111111111 -0.2801 15 C -4.0692 -2.0779 0.6858 C.3 1 UNL1111111111 -0.2806 16 C -4.7553 1.5535 -0.5225 C.3 1 UNL1111111111 -0.2907 17 C 0.6304 0.4690 1.2590 C.3 1 UNL1111111111 -0.4568 18 C 2.9940 0.4694 -0.5308 C.3 1 UNL1111111111 -0.1559 19 C -6.2317 -0.7910 0.5035 C.3 1 UNL1111111111 -0.3504 20 C -3.8944 0.8038 1.7199 C.3 1 UNL1111111111 -0.4570 21 C -6.2167 1.6746 -0.0829 C.3 1 UNL1111111111 -0.3298 22 C -6.9426 0.3348 -0.2592 C.3 1 UNL1111111111 0.1707 23 C 4.2088 -0.1546 -1.2645 C.3 1 UNL1111111111 0.1451 24 C 2.8746 1.9567 -0.8773 C.3 1 UNL1111111111 -0.4497 25 C 5.5495 0.2842 -0.6519 C.3 1 UNL1111111111 -0.3539 26 C 5.8568 -0.4921 0.6389 C.3 1 UNL1111111111 -0.0872 27 C 6.8170 0.2842 1.5763 C.3 1 UNL1111111111 -0.0754 28 C 6.4391 -1.8725 0.3084 C.3 1 UNL1111111111 -0.4552 29 C 6.0757 1.4431 2.2573 C.3 1 UNL1111111111 -0.4562 30 C 8.0586 0.8106 0.8494 C.3 1 UNL1111111111 -0.4510 31 H -0.6969 -1.1758 -1.5593 H 1 UNL1111111111 0.1385 32 H -1.6991 -0.7654 1.3289 H 1 UNL1111111111 0.1398 33 H -2.7391 0.0110 -1.4833 H 1 UNL1111111111 0.1356 34 H 1.5914 -0.2322 -2.0111 H 1 UNL1111111111 0.1471 35 H -0.3911 1.1696 -1.9935 H 1 UNL1111111111 0.1384 36 H 0.2478 2.2779 -0.7805 H 1 UNL1111111111 0.1369 37 H -4.8046 -1.0899 -1.0881 H 1 UNL1111111111 0.1364 38 H -2.2414 2.3484 -0.8467 H 1 UNL1111111111 0.1332 39 H -1.6511 1.8496 0.7409 H 1 UNL1111111111 0.1402 40 H 0.3680 -2.4461 1.0241 H 1 UNL1111111111 0.1356 41 H 0.1084 -3.1975 -0.5498 H 1 UNL1111111111 0.1319 42 H -2.1466 -3.0879 0.5728 H 1 UNL1111111111 0.1354 43 H -2.7488 -2.5196 -0.9859 H 1 UNL1111111111 0.1387 44 H 2.5400 -1.9506 0.3134 H 1 UNL1111111111 0.1327 45 H 2.1722 -2.4042 -1.3546 H 1 UNL1111111111 0.1366 46 H -4.0035 -1.9238 1.7777 H 1 UNL1111111111 0.1394 47 H -4.6559 -3.0046 0.5465 H 1 UNL1111111111 0.1349 48 H -4.7074 1.3623 -1.6110 H 1 UNL1111111111 0.1387 49 H -4.2461 2.5222 -0.3633 H 1 UNL1111111111 0.1398 50 H 1.2106 1.3881 1.3900 H 1 UNL1111111111 0.1418 51 H -0.3107 0.6020 1.8026 H 1 UNL1111111111 0.1447 52 H 1.1740 -0.3455 1.7496 H 1 UNL1111111111 0.1468 53 H 3.1703 0.3713 0.5680 H 1 UNL1111111111 0.1446 54 H -6.2707 -0.6122 1.5914 H 1 UNL1111111111 0.1436 55 H -6.7658 -1.7456 0.3400 H 1 UNL1111111111 0.1500 56 H -3.4466 1.7944 1.8532 H 1 UNL1111111111 0.1425 57 H -4.8771 0.8250 2.2020 H 1 UNL1111111111 0.1442 58 H -3.2775 0.0878 2.2734 H 1 UNL1111111111 0.1469 59 H -6.7327 2.4558 -0.6726 H 1 UNL1111111111 0.1479 60 H -6.2778 2.0080 0.9686 H 1 UNL1111111111 0.1419 61 H -7.0788 0.0793 -1.3345 H 1 UNL1111111111 0.1388 62 H 4.1392 -1.2666 -1.2997 H 1 UNL1111111111 0.1428 63 H 3.8354 2.4743 -0.7841 H 1 UNL1111111111 0.1389 64 H 2.5029 2.1031 -1.8985 H 1 UNL1111111111 0.1483 65 H 2.1758 2.4637 -0.2007 H 1 UNL1111111111 0.1499 66 H 6.3535 0.1216 -1.3962 H 1 UNL1111111111 0.1586 67 H 5.5454 1.3709 -0.4563 H 1 UNL1111111111 0.1440 68 H -8.3280 0.6662 1.1292 H 1 UNL1111111111 0.3113 69 H 4.2326 1.1225 -2.7886 H 1 UNL1111111111 0.3119 70 H 4.9010 -0.6466 1.2011 H 1 UNL1111111111 0.1316 71 H 7.1554 -0.4256 2.3724 H 1 UNL1111111111 0.1291 72 H 6.5958 -2.4680 1.2135 H 1 UNL1111111111 0.1406 73 H 5.7707 -2.4404 -0.3486 H 1 UNL1111111111 0.1463 74 H 7.4033 -1.7911 -0.2049 H 1 UNL1111111111 0.1459 75 H 5.2103 1.0862 2.8264 H 1 UNL1111111111 0.1417 76 H 5.7138 2.1766 1.5294 H 1 UNL1111111111 0.1443 77 H 6.7316 1.9733 2.9560 H 1 UNL1111111111 0.1419 78 H 8.7736 1.2448 1.5565 H 1 UNL1111111111 0.1395 79 H 7.8063 1.5881 0.1217 H 1 UNL1111111111 0.1443 80 H 8.5744 0.0091 0.3092 H 1 UNL1111111111 0.1439 @BOND 1 1 22 1 2 1 68 1 3 2 23 1 4 2 69 1 5 3 4 1 6 3 8 1 7 3 9 1 8 3 17 1 9 4 5 1 10 4 12 1 11 4 31 1 12 5 6 1 13 5 13 1 14 5 32 1 15 6 7 1 16 6 11 1 17 6 33 1 18 7 10 1 19 7 16 1 20 7 20 1 21 8 14 1 22 8 18 1 23 8 34 1 24 9 11 1 25 9 35 1 26 9 36 1 27 10 15 1 28 10 19 1 29 10 37 1 30 11 38 1 31 11 39 1 32 12 14 1 33 12 40 1 34 12 41 1 35 13 15 1 36 13 42 1 37 13 43 1 38 14 44 1 39 14 45 1 40 15 46 1 41 15 47 1 42 16 21 1 43 16 48 1 44 16 49 1 45 17 50 1 46 17 51 1 47 17 52 1 48 18 23 1 49 18 24 1 50 18 53 1 51 19 22 1 52 19 54 1 53 19 55 1 54 20 56 1 55 20 57 1 56 20 58 1 57 21 22 1 58 21 59 1 59 21 60 1 60 22 61 1 61 23 25 1 62 23 62 1 63 24 63 1 64 24 64 1 65 24 65 1 66 25 26 1 67 25 66 1 68 25 67 1 69 26 27 1 70 26 28 1 71 26 70 1 72 27 29 1 73 27 30 1 74 27 71 1 75 28 72 1 76 28 73 1 77 28 74 1 78 29 75 1 79 29 76 1 80 29 77 1 81 30 78 1 82 30 79 1 83 30 80 1