@MOLECULE ergosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7alpha,22r)- 70 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1757 -1.6910 1.9185 O.3 1 UNL111111 -0.5488 2 O 5.6563 -2.7654 -1.1055 O.3 1 UNL111111 -0.3483 3 O 4.7388 1.1913 -0.4159 O.3 1 UNL111111 -0.4608 4 O -7.9294 -1.9177 -0.9633 O.2 1 UNL111111 -0.4412 5 O 4.4409 2.2497 1.5623 O.2 1 UNL111111 -0.4933 6 C -0.2689 0.7533 -0.1949 C.3 1 UNL111111 0.0806 7 C -1.0913 -0.0514 0.8585 C.3 1 UNL111111 -0.1303 8 C -2.5342 0.4415 0.9326 C.3 1 UNL111111 -0.1955 9 C 1.1499 0.1476 0.0421 C.3 1 UNL111111 -0.1353 10 C -3.1898 0.1879 -0.4465 C.3 1 UNL111111 -0.1120 11 C -0.8980 0.4522 -1.5615 C.3 1 UNL111111 -0.2967 12 C -0.2317 0.0269 2.1259 C.3 1 UNL111111 -0.2734 13 C 1.2188 -0.0092 1.5910 C.3 1 UNL111111 -0.2788 14 C -2.3822 0.8620 -1.5718 C.3 1 UNL111111 -0.2807 15 C -4.6850 0.6394 -0.4377 C.3 1 UNL111111 0.0063 16 C -3.2948 -0.2963 2.0495 C.3 1 UNL111111 0.1586 17 C 2.3369 0.9633 -0.4983 C.3 1 UNL111111 -0.1479 18 C -0.2630 2.2627 0.0706 C.3 1 UNL111111 -0.4601 19 C -4.7787 0.1105 2.0583 C.3 1 UNL111111 -0.3705 20 C -5.3666 -0.0936 0.6993 C.2 1 UNL111111 0.0867 21 C 3.6680 0.2783 -0.1112 C.3 1 UNL111111 0.1305 22 C -4.8563 2.1538 -0.2249 C.3 1 UNL111111 -0.4423 23 C 2.2648 1.1728 -2.0112 C.3 1 UNL111111 -0.4456 24 C -5.2964 0.3202 -1.7772 C.2 1 UNL111111 -0.0927 25 C 4.0126 -0.9519 -0.9515 C.3 1 UNL111111 -0.3720 26 C 4.9729 -1.8953 -0.2599 C.3 1 UNL111111 0.3263 27 C 6.4765 -1.6908 -0.4653 C.3 1 UNL111111 -0.4426 28 C -6.4109 -0.9122 0.5184 C.2 1 UNL111111 -0.3479 29 C -6.3369 -0.4985 -1.9503 C.2 1 UNL111111 -0.2917 30 C 4.5018 -2.4766 1.0454 C.3 1 UNL111111 -0.5001 31 C -6.9847 -1.1772 -0.8101 C.2 1 UNL111111 0.4721 32 C 6.9715 -0.6658 -1.3290 C.3 1 UNL111111 0.2023 33 C 7.3891 -2.1184 0.5492 C.3 1 UNL111111 0.2023 34 C 5.0350 2.1425 0.5070 C.2 1 UNL111111 0.3223 35 C 6.1443 2.9851 0.0821 C.3 1 UNL111111 0.3259 36 H -1.1208 -1.1258 0.5437 H 1 UNL111111 0.1519 37 H -2.5519 1.5322 1.1626 H 1 UNL111111 0.1505 38 H 1.1756 -0.8633 -0.4287 H 1 UNL111111 0.1371 39 H -3.1807 -0.9149 -0.6402 H 1 UNL111111 0.1437 40 H -0.8013 -0.6232 -1.7993 H 1 UNL111111 0.1420 41 H -0.3645 0.9874 -2.3673 H 1 UNL111111 0.1422 42 H -0.4243 0.9495 2.6951 H 1 UNL111111 0.1344 43 H -0.4366 -0.8130 2.8082 H 1 UNL111111 0.1450 44 H 1.7124 -0.9533 1.8646 H 1 UNL111111 0.1324 45 H 1.8120 0.8014 2.0461 H 1 UNL111111 0.1455 46 H -2.4614 1.9619 -1.4895 H 1 UNL111111 0.1426 47 H -2.8128 0.5967 -2.5556 H 1 UNL111111 0.1374 48 H 2.3354 1.9682 -0.0005 H 1 UNL111111 0.1604 49 H -2.8202 -0.1192 3.0429 H 1 UNL111111 0.1452 50 H 0.2253 2.4997 1.0231 H 1 UNL111111 0.1522 51 H 0.2708 2.8033 -0.7180 H 1 UNL111111 0.1420 52 H -1.2748 2.6786 0.1154 H 1 UNL111111 0.1439 53 H -4.8872 1.1653 2.3811 H 1 UNL111111 0.1669 54 H -5.3128 -0.4855 2.8292 H 1 UNL111111 0.1738 55 H 3.6995 0.0624 0.9817 H 1 UNL111111 0.1483 56 H -4.3433 2.5023 0.6777 H 1 UNL111111 0.1518 57 H -4.4550 2.7287 -1.0673 H 1 UNL111111 0.1517 58 H -5.9188 2.4172 -0.1285 H 1 UNL111111 0.1588 59 H 1.4876 1.8996 -2.2780 H 1 UNL111111 0.1462 60 H 2.0452 0.2443 -2.5475 H 1 UNL111111 0.1489 61 H 3.2149 1.5689 -2.4004 H 1 UNL111111 0.1537 62 H 3.0873 -1.5159 -1.2010 H 1 UNL111111 0.1886 63 H 4.4215 -0.6324 -1.9388 H 1 UNL111111 0.1902 64 H -4.8344 0.8328 -2.6235 H 1 UNL111111 0.1523 65 H -3.6630 -2.0217 1.1351 H 1 UNL111111 0.3190 66 H -6.8970 -1.4387 1.3402 H 1 UNL111111 0.1832 67 H -6.7717 -0.7099 -2.9265 H 1 UNL111111 0.1785 68 H 3.4054 -2.5532 1.0815 H 1 UNL111111 0.1772 69 H 4.8183 -1.8713 1.9050 H 1 UNL111111 0.1689 70 H 4.8958 -3.4963 1.1992 H 1 UNL111111 0.1885 @BOND 1 4 31 2 2 70 30 1 3 65 1 1 4 66 28 1 5 31 28 1 6 31 29 1 7 68 30 1 8 1 16 1 9 2 26 1 10 2 27 1 11 30 26 1 12 30 69 1 13 67 29 1 14 28 20 2 15 29 24 2 16 39 10 1 17 36 7 1 18 26 27 1 19 26 25 1 20 62 25 1 21 33 27 1 22 54 19 1 23 27 32 1 24 40 11 1 25 20 19 1 26 20 15 1 27 43 12 1 28 38 9 1 29 16 19 1 30 16 49 1 31 16 8 1 32 44 13 1 33 24 15 1 34 24 64 1 35 25 63 1 36 25 21 1 37 19 53 1 38 10 15 1 39 10 8 1 40 10 14 1 41 7 12 1 42 7 8 1 43 7 6 1 44 15 22 1 45 12 13 1 46 12 42 1 47 47 14 1 48 8 37 1 49 13 9 1 50 13 45 1 51 11 14 1 52 11 6 1 53 11 41 1 54 9 6 1 55 9 17 1 56 60 23 1 57 14 46 1 58 55 21 1 59 6 18 1 60 21 17 1 61 21 3 1 62 17 23 1 63 17 48 1 64 23 61 1 65 23 59 1 66 22 58 1 67 22 56 1 68 22 57 1 69 3 34 1 70 18 52 1 71 18 50 1 72 18 51 1 73 34 5 2 74 34 35 1