@MOLECULE aspergilone a 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1568 2.9720 -1.3107 O.2 1 UNL1111111111 -0.3260 2 O 0.1117 -0.7247 -2.5044 O.2 1 UNL1111111111 -0.4957 3 O 0.5087 -2.0771 1.9832 O.2 1 UNL1111111111 -0.4706 4 C 0.3197 -1.6245 -0.3219 C.3 1 UNL1111111111 -0.1404 5 C -0.1738 2.6058 0.9272 C.3 1 UNL1111111111 -0.1564 6 C -0.0625 1.1409 0.5925 C.2 1 UNL1111111111 0.1027 7 C 0.0698 -0.4983 -1.3144 C.2 1 UNL1111111111 0.5150 8 C -0.8393 -2.6332 -0.4880 C.3 1 UNL1111111111 -0.2751 9 C 1.6810 -2.2669 -0.6610 C.3 1 UNL1111111111 -0.2739 10 C 0.3650 -1.2117 1.1490 C.2 1 UNL1111111111 0.4819 11 C -0.2608 0.8269 -0.8044 C.2 1 UNL1111111111 -0.3999 12 C 0.2420 0.2084 1.5159 C.2 1 UNL1111111111 -0.1793 13 C -1.2975 3.2472 0.0981 C.3 1 UNL1111111111 0.1293 14 C 1.1726 3.2771 0.6395 C.3 1 UNL1111111111 -0.4394 15 C -0.7389 1.7619 -1.6672 C.2 1 UNL1111111111 0.2656 16 C -2.1515 -1.9499 -0.2376 C.ar 1 UNL1111111111 -0.0010 17 C 2.7825 -1.2686 -0.4578 C.ar 1 UNL1111111111 -0.0048 18 C 0.4751 0.5221 2.9519 C.3 1 UNL1111111111 -0.4210 19 C -2.6758 2.7613 0.5215 C.3 1 UNL1111111111 -0.5008 20 C 3.1486 -0.4090 -1.4955 C.ar 1 UNL1111111111 -0.1655 21 C -2.6368 -1.8186 1.0651 C.ar 1 UNL1111111111 -0.1669 22 C 3.4144 -1.1669 0.7833 C.ar 1 UNL1111111111 -0.1664 23 C -2.8661 -1.3977 -1.3028 C.ar 1 UNL1111111111 -0.1688 24 C -3.8126 -1.1120 1.3033 C.ar 1 UNL1111111111 -0.1440 25 C 4.1231 0.5626 -1.2841 C.ar 1 UNL1111111111 -0.1451 26 C 4.3896 -0.1951 0.9915 C.ar 1 UNL1111111111 -0.1452 27 C -4.0437 -0.6946 -1.0620 C.ar 1 UNL1111111111 -0.1463 28 C -4.5142 -0.5441 0.2412 C.ar 1 UNL1111111111 -0.1662 29 C 4.7409 0.6743 -0.0396 C.ar 1 UNL1111111111 -0.1609 30 H -0.4244 2.7412 2.0105 H 1 UNL1111111111 0.1650 31 H 1.6669 -2.6339 -1.7103 H 1 UNL1111111111 0.1726 32 H 1.8357 -3.1664 -0.0279 H 1 UNL1111111111 0.1690 33 H -0.6929 -3.4843 0.2118 H 1 UNL1111111111 0.1736 34 H -0.8049 -3.0728 -1.5076 H 1 UNL1111111111 0.1697 35 H -1.2259 4.3590 0.0930 H 1 UNL1111111111 0.1458 36 H 1.4170 3.2456 -0.4306 H 1 UNL1111111111 0.1596 37 H 1.9900 2.7646 1.1653 H 1 UNL1111111111 0.1607 38 H 1.1804 4.3247 0.9550 H 1 UNL1111111111 0.1437 39 H -0.8353 1.6563 -2.7524 H 1 UNL1111111111 0.1842 40 H 0.7545 -0.3758 3.5310 H 1 UNL1111111111 0.1776 41 H 1.2905 1.2473 3.0824 H 1 UNL1111111111 0.1510 42 H -0.4262 0.9309 3.4300 H 1 UNL1111111111 0.1505 43 H -2.9186 3.0708 1.5435 H 1 UNL1111111111 0.1588 44 H -3.4581 3.1532 -0.1407 H 1 UNL1111111111 0.1630 45 H -2.7497 1.6619 0.4864 H 1 UNL1111111111 0.1802 46 H -2.0865 -2.2589 1.8982 H 1 UNL1111111111 0.1680 47 H 2.6609 -0.4914 -2.4679 H 1 UNL1111111111 0.1675 48 H -2.4936 -1.5061 -2.3218 H 1 UNL1111111111 0.1646 49 H 3.1319 -1.8390 1.5942 H 1 UNL1111111111 0.1645 50 H 4.4006 1.2362 -2.0919 H 1 UNL1111111111 0.1464 51 H -4.1826 -1.0039 2.3206 H 1 UNL1111111111 0.1473 52 H 4.8750 -0.1141 1.9615 H 1 UNL1111111111 0.1460 53 H -4.5959 -0.2617 -1.8932 H 1 UNL1111111111 0.1465 54 H 5.4985 1.4360 0.1252 H 1 UNL1111111111 0.1445 55 H -5.4315 0.0080 0.4283 H 1 UNL1111111111 0.1449 @BOND 1 1 13 1 2 1 15 1 3 2 7 2 4 3 10 2 5 4 7 1 6 4 8 1 7 4 9 1 8 4 10 1 9 5 6 1 10 5 13 1 11 5 14 1 12 5 30 1 13 6 11 1 14 6 12 2 15 7 11 1 16 8 16 1 17 8 33 1 18 8 34 1 19 9 17 1 20 9 31 1 21 9 32 1 22 10 12 1 23 11 15 2 24 12 18 1 25 13 19 1 26 13 35 1 27 14 36 1 28 14 37 1 29 14 38 1 30 15 39 1 31 16 21 ar 32 16 23 ar 33 17 20 ar 34 17 22 ar 35 18 40 1 36 18 41 1 37 18 42 1 38 19 43 1 39 19 44 1 40 19 45 1 41 20 25 ar 42 20 47 1 43 21 24 ar 44 21 46 1 45 22 26 ar 46 22 49 1 47 23 27 ar 48 23 48 1 49 24 28 ar 50 24 51 1 51 25 29 ar 52 25 50 1 53 26 29 ar 54 26 52 1 55 27 28 ar 56 27 53 1 57 28 55 1 58 29 54 1