@MOLECULE ergostane-3,24-diol 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2572 3.6070 0.0800 O.3 1 UNL1111111111 -0.5767 2 O 5.6566 0.1973 -1.6135 O.3 1 UNL1111111111 -0.5794 3 C 0.1079 -1.2423 0.3632 C.3 1 UNL1111111111 0.0746 4 C -0.6255 -0.7002 -0.9021 C.3 1 UNL1111111111 -0.1445 5 C -2.1238 -0.9992 -0.8542 C.3 1 UNL1111111111 -0.1220 6 C -2.7111 -0.2536 0.3730 C.3 1 UNL1111111111 -0.1302 7 C -4.2386 -0.4945 0.4830 C.3 1 UNL1111111111 0.0691 8 C 1.5877 -0.9377 -0.0226 C.3 1 UNL1111111111 -0.1398 9 C -0.4421 -0.4506 1.5577 C.3 1 UNL1111111111 -0.2978 10 C -4.9374 -0.0400 -0.8311 C.3 1 UNL1111111111 -0.1088 11 C -1.9659 -0.6381 1.6665 C.3 1 UNL1111111111 -0.2795 12 C 0.1896 -1.2741 -2.0685 C.3 1 UNL1111111111 -0.2799 13 C -2.8099 -0.5244 -2.1435 C.3 1 UNL1111111111 -0.2811 14 C 1.6435 -1.2802 -1.5420 C.3 1 UNL1111111111 -0.2751 15 C -4.3240 -0.7357 -2.0593 C.3 1 UNL1111111111 -0.2809 16 C -4.8537 0.2964 1.6655 C.3 1 UNL1111111111 -0.2967 17 C -0.0940 -2.7457 0.5794 C.3 1 UNL1111111111 -0.4588 18 C 2.6822 -1.6797 0.7629 C.3 1 UNL1111111111 -0.0950 19 C -4.8829 1.4855 -1.0215 C.3 1 UNL1111111111 -0.3523 20 C -4.5602 -1.9812 0.7314 C.3 1 UNL1111111111 -0.4683 21 C -4.7630 1.8100 1.4828 C.3 1 UNL1111111111 -0.2997 22 C -5.4816 2.2076 0.1900 C.3 1 UNL1111111111 0.1674 23 C 4.0894 -1.3027 0.2468 C.3 1 UNL1111111111 -0.2778 24 C 2.5962 -1.3985 2.2683 C.3 1 UNL1111111111 -0.4512 25 C 4.4458 0.1680 0.4844 C.3 1 UNL1111111111 -0.3372 26 C 5.7400 0.5720 -0.2452 C.3 1 UNL1111111111 0.3185 27 C 6.0010 2.1059 -0.1975 C.3 1 UNL1111111111 -0.1330 28 C 6.9576 -0.2128 0.2560 C.3 1 UNL1111111111 -0.4759 29 C 6.1527 2.6048 1.2412 C.3 1 UNL1111111111 -0.4504 30 C 4.8970 2.8940 -0.9101 C.3 1 UNL1111111111 -0.4498 31 H -0.5043 0.4130 -0.9225 H 1 UNL1111111111 0.1374 32 H -2.2887 -2.0939 -0.7425 H 1 UNL1111111111 0.1397 33 H -2.5538 0.8420 0.2093 H 1 UNL1111111111 0.1431 34 H 1.7495 0.1565 0.1048 H 1 UNL1111111111 0.1317 35 H -0.1959 0.6211 1.4501 H 1 UNL1111111111 0.1378 36 H 0.0354 -0.7753 2.4986 H 1 UNL1111111111 0.1379 37 H -6.0122 -0.3391 -0.7630 H 1 UNL1111111111 0.1285 38 H -2.1894 -1.6866 1.9347 H 1 UNL1111111111 0.1388 39 H -2.3414 -0.0219 2.5052 H 1 UNL1111111111 0.1351 40 H 0.0871 -0.6674 -2.9795 H 1 UNL1111111111 0.1320 41 H -0.1449 -2.2900 -2.3302 H 1 UNL1111111111 0.1355 42 H -2.4006 -1.0757 -3.0105 H 1 UNL1111111111 0.1352 43 H -2.5798 0.5413 -2.3290 H 1 UNL1111111111 0.1381 44 H 2.1081 -2.2643 -1.7086 H 1 UNL1111111111 0.1358 45 H 2.2634 -0.5476 -2.0782 H 1 UNL1111111111 0.1284 46 H -4.8077 -0.3638 -2.9814 H 1 UNL1111111111 0.1324 47 H -4.5484 -1.8187 -2.0219 H 1 UNL1111111111 0.1372 48 H -4.3623 0.0026 2.6113 H 1 UNL1111111111 0.1412 49 H -5.9145 0.0021 1.7838 H 1 UNL1111111111 0.1376 50 H 0.3879 -3.0817 1.5032 H 1 UNL1111111111 0.1424 51 H -1.1544 -3.0089 0.6536 H 1 UNL1111111111 0.1455 52 H 0.3264 -3.3272 -0.2484 H 1 UNL1111111111 0.1470 53 H 2.5530 -2.7788 0.6035 H 1 UNL1111111111 0.1339 54 H -3.8376 1.8216 -1.1659 H 1 UNL1111111111 0.1618 55 H -5.4190 1.7685 -1.9439 H 1 UNL1111111111 0.1347 56 H -4.1878 -2.3128 1.7061 H 1 UNL1111111111 0.1446 57 H -5.6388 -2.1660 0.7115 H 1 UNL1111111111 0.1415 58 H -4.1043 -2.6262 -0.0270 H 1 UNL1111111111 0.1491 59 H -5.2115 2.3411 2.3430 H 1 UNL1111111111 0.1480 60 H -3.7100 2.1503 1.4469 H 1 UNL1111111111 0.1583 61 H -6.5792 2.0493 0.2637 H 1 UNL1111111111 0.1093 62 H 4.1710 -1.5383 -0.8325 H 1 UNL1111111111 0.1505 63 H 4.8377 -1.9515 0.7410 H 1 UNL1111111111 0.1366 64 H 1.7287 -1.8935 2.7182 H 1 UNL1111111111 0.1421 65 H 2.5106 -0.3267 2.4741 H 1 UNL1111111111 0.1435 66 H 3.4858 -1.7672 2.7905 H 1 UNL1111111111 0.1417 67 H 4.5582 0.3596 1.5674 H 1 UNL1111111111 0.1490 68 H 3.6121 0.8141 0.1501 H 1 UNL1111111111 0.1454 69 H -5.5662 3.9453 -0.7775 H 1 UNL1111111111 0.3116 70 H 6.9608 2.2850 -0.7456 H 1 UNL1111111111 0.1463 71 H 7.0420 -0.1775 1.3443 H 1 UNL1111111111 0.1469 72 H 7.8852 0.1736 -0.1810 H 1 UNL1111111111 0.1547 73 H 6.8841 -1.2652 -0.0506 H 1 UNL1111111111 0.1637 74 H 4.8254 0.5094 -2.0140 H 1 UNL1111111111 0.3137 75 H 6.4226 3.6671 1.2607 H 1 UNL1111111111 0.1444 76 H 6.9383 2.0613 1.7771 H 1 UNL1111111111 0.1441 77 H 5.2230 2.4962 1.8100 H 1 UNL1111111111 0.1449 78 H 4.8093 2.5998 -1.9616 H 1 UNL1111111111 0.1430 79 H 3.9203 2.7600 -0.4335 H 1 UNL1111111111 0.1445 80 H 5.1181 3.9680 -0.8960 H 1 UNL1111111111 0.1461 @BOND 1 1 22 1 2 1 69 1 3 2 26 1 4 2 74 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 23 63 1 64 24 64 1 65 24 65 1 66 24 66 1 67 25 26 1 68 25 67 1 69 25 68 1 70 26 27 1 71 26 28 1 72 27 29 1 73 27 30 1 74 27 70 1 75 28 71 1 76 28 72 1 77 28 73 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