@MOLECULE (+)-gliocladin a 57 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.0658 0.3777 0.3076 C.3 1 UNL1 -0.0182 2 C 0.0903 0.5044 1.4085 C.3 1 UNL1 0.2572 3 C -0.4088 -0.3966 -0.8668 C.3 1 UNL1 0.1479 4 C 1.1300 -0.1998 -0.6701 C.3 1 UNL1 0.0230 5 C 3.3370 -1.4638 0.6939 C.3 1 UNL1 -0.0599 6 C -2.1732 2.3298 -1.0181 C.ar 1 UNL1 -0.0855 7 C -2.7216 -0.1031 2.1669 C.ar 1 UNL1 -0.0135 8 C -0.5009 4.0420 0.5054 C.ar 1 UNL1 -0.2535 9 C -2.1990 3.7172 -1.2086 C.ar 1 UNL1 -0.2211 10 C -1.3730 4.5527 -0.4600 C.ar 1 UNL1 -0.0836 11 C -3.4614 -1.4208 -1.1737 C.ar 1 UNL1 -0.0852 12 C -5.4722 -2.0144 0.7613 C.ar 1 UNL1 -0.2238 13 C -4.5995 -2.1309 -1.5080 C.ar 1 UNL1 -0.1988 14 C -5.5942 -2.4264 -0.5514 C.ar 1 UNL1 -0.1113 15 C 1.0963 1.3926 -3.0713 C.3 1 UNL1 -0.4902 16 C 3.6290 -3.0735 -1.1624 C.3 1 UNL1 -0.2235 17 C 5.4752 -0.1089 1.9876 C.3 1 UNL1 -0.4960 18 H 1.1513 2.2734 1.9432 H 1 UNL1 0.3119 19 H -0.8292 -2.0954 0.0754 H 1 UNL1 0.3326 20 H -4.4700 -0.7988 3.1690 H 1 UNL1 0.3141 21 C -2.2865 -0.2391 0.8532 C.ar 1 UNL1 -0.1595 22 O 1.7140 -1.6633 -2.4709 O.2 1 UNL1 -0.4771 23 O 2.2976 -0.6525 2.6957 O.2 1 UNL1 -0.5082 24 O -0.6687 -1.7670 -0.8381 O.3 1 UNL1 -0.5204 25 C 1.9085 -1.3348 -1.3228 C.2 1 UNL1 0.5668 26 C 2.2730 -0.7135 1.4852 C.2 1 UNL1 0.5697 27 C -1.3089 1.8112 -0.0779 C.ar 1 UNL1 -0.1267 28 C -0.4835 2.6649 0.6942 C.ar 1 UNL1 0.2198 29 N 2.8235 -2.0211 -0.5304 N.am 1 UNL1 -0.4668 30 S 1.8065 1.3788 -1.3986 S.3 1 UNL1 0.0061 31 S 4.6928 -0.2166 0.3508 S.3 1 UNL1 -0.0065 32 N 0.2305 1.9495 1.6785 N.pl3 1 UNL1 -0.5312 33 C -3.2960 -0.9851 0.1469 C.ar 1 UNL1 -0.0571 34 C -4.3211 -1.2906 1.0994 C.ar 1 UNL1 0.0992 35 N 1.2909 -0.0672 0.7646 N.am 1 UNL1 -0.5459 36 N -3.9436 -0.7490 2.3289 N.ar 1 UNL1 -0.3654 37 H -0.1112 -0.0262 2.3733 H 1 UNL1 0.1783 38 H -0.7694 -0.0814 -1.8685 H 1 UNL1 0.1720 39 H 3.7542 -2.2848 1.3408 H 1 UNL1 0.1905 40 H -2.8262 1.6780 -1.5958 H 1 UNL1 0.1568 41 H -2.2559 0.4191 2.9864 H 1 UNL1 0.1776 42 H 0.1354 4.6987 1.0864 H 1 UNL1 0.1604 43 H -2.8728 4.1430 -1.9465 H 1 UNL1 0.1504 44 H 1.1236 0.3975 -3.5417 H 1 UNL1 0.1914 45 H 0.0645 1.7599 -3.0732 H 1 UNL1 0.1666 46 H 1.7015 2.0662 -3.6913 H 1 UNL1 0.1747 47 H 3.0393 -3.5568 -1.9686 H 1 UNL1 0.1778 48 H 4.5522 -2.6751 -1.6174 H 1 UNL1 0.1494 49 H 3.8909 -3.8485 -0.4240 H 1 UNL1 0.1448 50 H -1.4050 5.6289 -0.6272 H 1 UNL1 0.1431 51 H -2.6955 -1.2163 -1.9216 H 1 UNL1 0.1696 52 H -6.2312 -2.2376 1.5015 H 1 UNL1 0.1546 53 H -4.7390 -2.4792 -2.5294 H 1 UNL1 0.1522 54 H -6.4714 -2.9913 -0.8638 H 1 UNL1 0.1479 55 H 4.7337 -0.0158 2.7951 H 1 UNL1 0.1846 56 H 6.1079 -0.9758 2.2003 H 1 UNL1 0.1624 57 H 6.1045 0.7904 2.0115 H 1 UNL1 0.1758 @BOND 1 46 15 1 2 44 15 1 3 45 15 1 4 15 30 1 5 53 13 1 6 22 25 2 7 47 16 1 8 43 9 1 9 51 11 1 10 38 3 1 11 48 16 1 12 40 6 1 13 13 11 ar 14 13 14 ar 15 30 4 1 16 25 4 1 17 25 29 am 18 9 6 ar 19 9 10 ar 20 11 33 ar 21 16 29 1 22 16 49 1 23 6 27 ar 24 3 24 1 25 3 4 1 26 3 1 1 27 54 14 1 28 24 19 1 29 4 35 1 30 50 10 1 31 14 12 ar 32 29 5 1 33 10 8 ar 34 27 1 1 35 27 28 ar 36 33 21 ar 37 33 34 ar 38 1 21 1 39 1 2 1 40 31 5 1 41 31 17 1 42 8 28 ar 43 8 42 1 44 5 39 1 45 5 26 1 46 28 32 1 47 12 34 ar 48 12 52 1 49 35 2 1 50 35 26 am 51 21 7 ar 52 34 36 ar 53 2 32 1 54 2 37 1 55 26 23 2 56 32 18 1 57 17 57 1 58 17 56 1 59 17 55 1 60 7 36 ar 61 7 41 1 62 36 20 1