@MOLECULE (3s,5z,7e,17alpha)-3,25-dihydroxy-9,10-secoergosta-5,7,10-trien-1-one 75 77 0 0 0 SMALL USER_CHARGES @ATOM 1 O -7.4796 0.2655 -1.3600 O.3 1 UNL111111111 -0.5847 2 O 6.6443 -0.0948 -2.2425 O.3 1 UNL111111111 -0.5538 3 O 5.8748 -3.2291 -0.0315 O.2 1 UNL111111111 -0.4481 4 C -0.7479 1.1381 -0.4027 C.3 1 UNL111111111 0.0851 5 C -2.0558 0.4286 0.0598 C.3 1 UNL111111111 -0.1422 6 C 0.2321 0.8311 0.7679 C.3 1 UNL111111111 -0.1641 7 C -1.5513 -0.8140 0.8515 C.3 1 UNL111111111 -0.2728 8 C -0.0319 -0.6468 1.0829 C.3 1 UNL111111111 -0.2748 9 C -0.7922 2.6541 -0.6307 C.3 1 UNL111111111 -0.3018 10 C -3.0549 1.2987 0.8533 C.3 1 UNL111111111 -0.0907 11 C 1.6105 1.2931 0.4345 C.2 1 UNL111111111 0.0657 12 C -0.2843 0.4547 -1.7047 C.3 1 UNL111111111 -0.4646 13 C 0.6254 3.1983 -0.8844 C.3 1 UNL111111111 -0.2514 14 C 1.6332 2.7794 0.2033 C.3 1 UNL111111111 -0.2963 15 C -4.3267 0.4987 1.2134 C.3 1 UNL111111111 -0.2868 16 C -2.4927 1.8665 2.1644 C.3 1 UNL111111111 -0.4567 17 C 2.6805 0.4827 0.4024 C.2 1 UNL111111111 -0.2622 18 C -5.1145 0.0280 -0.0112 C.3 1 UNL111111111 -0.2774 19 C -6.3637 -0.7688 0.4089 C.3 1 UNL111111111 -0.1143 20 C 4.0295 0.9339 0.1332 C.2 1 UNL111111111 -0.1313 21 C -7.2713 -1.0365 -0.8227 C.3 1 UNL111111111 0.3377 22 C -5.9824 -2.0813 1.1003 C.3 1 UNL111111111 -0.4508 23 C 5.1564 0.2213 0.3179 C.2 1 UNL111111111 -0.0392 24 C -6.6262 -1.9202 -1.8951 C.3 1 UNL111111111 -0.5057 25 C -8.6394 -1.5947 -0.4108 C.3 1 UNL111111111 -0.5142 26 C 6.4916 0.8231 -0.0155 C.3 1 UNL111111111 -0.3484 27 C 5.2226 -1.1425 0.8301 C.2 1 UNL111111111 -0.1214 28 C 7.2809 -0.0680 -0.9873 C.3 1 UNL111111111 0.1882 29 C 7.4252 -1.4996 -0.4564 C.3 1 UNL111111111 -0.4506 30 C 6.1395 -2.0588 0.0958 C.2 1 UNL111111111 0.4734 31 C 4.5463 -1.5945 1.8908 C.2 1 UNL111111111 -0.2304 32 H -2.6009 0.0773 -0.8498 H 1 UNL111111111 0.1390 33 H -0.0922 1.4221 1.6676 H 1 UNL111111111 0.1549 34 H -2.0787 -0.9201 1.8114 H 1 UNL111111111 0.1375 35 H -1.7587 -1.7357 0.2847 H 1 UNL111111111 0.1319 36 H 0.5440 -1.3132 0.4174 H 1 UNL111111111 0.1441 37 H 0.2585 -0.9038 2.1112 H 1 UNL111111111 0.1325 38 H -1.4458 2.8954 -1.4869 H 1 UNL111111111 0.1416 39 H -1.2372 3.1707 0.2383 H 1 UNL111111111 0.1423 40 H -3.3527 2.1517 0.1955 H 1 UNL111111111 0.1340 41 H -0.3436 -0.6365 -1.6289 H 1 UNL111111111 0.1494 42 H 0.7584 0.7020 -1.9384 H 1 UNL111111111 0.1543 43 H -0.9010 0.7623 -2.5532 H 1 UNL111111111 0.1410 44 H 0.9858 2.8459 -1.8701 H 1 UNL111111111 0.1435 45 H 0.5924 4.3014 -0.9506 H 1 UNL111111111 0.1316 46 H 1.3931 3.2980 1.1551 H 1 UNL111111111 0.1494 47 H 2.6407 3.1410 -0.0791 H 1 UNL111111111 0.1444 48 H -4.0478 -0.3674 1.8415 H 1 UNL111111111 0.1375 49 H -4.9835 1.1283 1.8448 H 1 UNL111111111 0.1370 50 H -1.7008 2.6014 1.9850 H 1 UNL111111111 0.1412 51 H -3.2721 2.3752 2.7427 H 1 UNL111111111 0.1426 52 H -2.0762 1.0749 2.7968 H 1 UNL111111111 0.1470 53 H -4.4761 -0.5883 -0.6691 H 1 UNL111111111 0.1364 54 H -5.4222 0.9044 -0.6193 H 1 UNL111111111 0.1615 55 H 2.5640 -0.5869 0.5788 H 1 UNL111111111 0.1666 56 H -6.9551 -0.1400 1.1189 H 1 UNL111111111 0.1446 57 H 4.1097 1.9523 -0.2628 H 1 UNL111111111 0.1489 58 H -5.4977 -1.8891 2.0648 H 1 UNL111111111 0.1456 59 H -5.2827 -2.6680 0.4951 H 1 UNL111111111 0.1470 60 H -6.8579 -2.7060 1.3034 H 1 UNL111111111 0.1403 61 H -7.2396 -1.9652 -2.7986 H 1 UNL111111111 0.1452 62 H -5.6424 -1.5335 -2.1906 H 1 UNL111111111 0.1628 63 H -6.4864 -2.9436 -1.5350 H 1 UNL111111111 0.1547 64 H -8.5561 -2.6001 0.0122 H 1 UNL111111111 0.1545 65 H -9.3189 -1.6530 -1.2671 H 1 UNL111111111 0.1475 66 H -9.1113 -0.9482 0.3382 H 1 UNL111111111 0.1602 67 H -8.0822 0.2384 -2.1180 H 1 UNL111111111 0.3135 68 H 6.3785 1.8319 -0.4690 H 1 UNL111111111 0.1639 69 H 7.0736 0.9746 0.9165 H 1 UNL111111111 0.1597 70 H 8.2719 0.3743 -1.2377 H 1 UNL111111111 0.1417 71 H 8.2085 -1.5554 0.3245 H 1 UNL111111111 0.1773 72 H 7.7844 -2.1566 -1.2824 H 1 UNL111111111 0.1940 73 H 4.6129 -2.6163 2.2422 H 1 UNL111111111 0.1593 74 H 3.8787 -0.9786 2.4800 H 1 UNL111111111 0.1571 75 H 5.7188 -0.4147 -2.1609 H 1 UNL111111111 0.3257 @BOND 1 61 24 1 2 43 12 1 3 2 75 1 4 2 28 1 5 62 24 1 6 67 1 1 7 42 12 1 8 24 63 1 9 24 21 1 10 44 13 1 11 12 41 1 12 12 4 1 13 38 9 1 14 1 21 1 15 72 29 1 16 65 25 1 17 70 28 1 18 28 29 1 19 28 26 1 20 45 13 1 21 13 9 1 22 13 14 1 23 32 5 1 24 21 25 1 25 21 19 1 26 53 18 1 27 9 4 1 28 9 39 1 29 54 18 1 30 68 26 1 31 29 30 1 32 29 71 1 33 25 64 1 34 25 66 1 35 4 5 1 36 4 6 1 37 57 20 1 38 47 14 1 39 3 30 2 40 26 23 1 41 26 69 1 42 18 19 1 43 18 15 1 44 5 7 1 45 5 10 1 46 30 27 1 47 20 23 2 48 20 17 1 49 40 10 1 50 14 11 1 51 14 46 1 52 35 7 1 53 23 27 1 54 17 11 2 55 17 55 1 56 19 22 1 57 19 56 1 58 36 8 1 59 11 6 1 60 59 22 1 61 6 8 1 62 6 33 1 63 27 31 2 64 7 8 1 65 7 34 1 66 10 15 1 67 10 16 1 68 8 37 1 69 22 60 1 70 22 58 1 71 15 48 1 72 15 49 1 73 31 73 1 74 31 74 1 75 50 16 1 76 16 51 1 77 16 52 1