@MOLECULE ialibinone b 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7495 -1.9289 1.9895 O.2 1 UNL1111111111 -0.3835 2 O 0.8746 1.8854 0.9436 O.2 1 UNL1111111111 -0.4299 3 O 2.8863 -2.0768 -0.4704 O.2 1 UNL1111111111 -0.4154 4 O 4.1490 0.0890 1.0378 O.2 1 UNL1111111111 -0.4333 5 C -0.9011 -0.1763 -0.9949 C.3 1 UNL1111111111 -0.1267 6 C -0.5606 0.0252 0.5168 C.3 1 UNL1111111111 -0.1847 7 C -2.4443 -0.0009 -1.0825 C.3 1 UNL1111111111 0.0986 8 C -2.7003 1.0965 0.0071 C.3 1 UNL1111111111 -0.1546 9 C -1.7185 0.7732 1.1571 C.3 1 UNL1111111111 -0.2658 10 C -0.3114 -1.5466 -1.3960 C.3 1 UNL1111111111 -0.2897 11 C 0.4412 -2.0696 -0.1457 C.3 1 UNL1111111111 -0.1285 12 C -0.3621 -1.4001 0.9964 C.2 1 UNL1111111111 0.4654 13 C 0.7945 0.7293 0.6178 C.2 1 UNL1111111111 0.5004 14 C -3.2059 -1.2891 -0.7739 C.3 1 UNL1111111111 -0.4688 15 C -2.8375 0.4974 -2.4749 C.3 1 UNL1111111111 -0.4730 16 C 1.7937 -1.4003 -0.0993 C.2 1 UNL1111111111 0.3769 17 C 1.9464 -0.0998 0.2533 C.2 1 UNL1111111111 -0.4651 18 C 0.4769 -3.5740 -0.0285 C.3 1 UNL1111111111 -0.4548 19 C -4.1304 1.2126 0.4445 C.2 1 UNL1111111111 0.0667 20 C -4.9000 2.3057 -0.2282 C.3 1 UNL1111111111 -0.4668 21 C 3.2880 0.5304 0.3222 C.2 1 UNL1111111111 0.5204 22 C -4.7010 0.4387 1.3712 C.2 1 UNL1111111111 -0.3825 23 C 3.5085 1.7473 -0.5635 C.3 1 UNL1111111111 -0.1546 24 C 4.6314 1.4221 -1.5495 C.3 1 UNL1111111111 -0.4435 25 C 3.8725 2.9304 0.3347 C.3 1 UNL1111111111 -0.4392 26 H -0.4228 0.6240 -1.6025 H 1 UNL1111111111 0.1552 27 H -2.3812 2.0782 -0.4322 H 1 UNL1111111111 0.1519 28 H -1.3856 1.7038 1.6584 H 1 UNL1111111111 0.1738 29 H -2.1940 0.1666 1.9520 H 1 UNL1111111111 0.1654 30 H -1.0954 -2.2579 -1.7061 H 1 UNL1111111111 0.1633 31 H 0.3602 -1.4537 -2.2650 H 1 UNL1111111111 0.1532 32 H -2.9021 -1.7176 0.1889 H 1 UNL1111111111 0.1562 33 H -4.2868 -1.1019 -0.7102 H 1 UNL1111111111 0.1617 34 H -3.0654 -2.0493 -1.5481 H 1 UNL1111111111 0.1398 35 H -3.9230 0.6330 -2.5529 H 1 UNL1111111111 0.1528 36 H -2.3700 1.4574 -2.7187 H 1 UNL1111111111 0.1481 37 H -2.5446 -0.2189 -3.2504 H 1 UNL1111111111 0.1472 38 H 1.0536 -3.9022 0.8509 H 1 UNL1111111111 0.1719 39 H -0.5372 -3.9808 0.1230 H 1 UNL1111111111 0.1764 40 H 0.8791 -4.0637 -0.9224 H 1 UNL1111111111 0.1473 41 H -4.5779 3.2915 0.1396 H 1 UNL1111111111 0.1614 42 H -4.7551 2.2989 -1.3166 H 1 UNL1111111111 0.1526 43 H -5.9803 2.2333 -0.0465 H 1 UNL1111111111 0.1545 44 H 2.7159 -3.0400 -0.6496 H 1 UNL1111111111 0.3366 45 H -5.7271 0.5405 1.6827 H 1 UNL1111111111 0.1478 46 H -4.1930 -0.3558 1.8933 H 1 UNL1111111111 0.1534 47 H 2.5762 1.9913 -1.1267 H 1 UNL1111111111 0.1495 48 H 4.3636 0.5880 -2.2065 H 1 UNL1111111111 0.1407 49 H 4.8660 2.2850 -2.1814 H 1 UNL1111111111 0.1451 50 H 5.5524 1.1399 -1.0201 H 1 UNL1111111111 0.1621 51 H 4.0910 3.8266 -0.2532 H 1 UNL1111111111 0.1416 52 H 4.7532 2.7084 0.9513 H 1 UNL1111111111 0.1579 53 H 3.0441 3.1724 1.0170 H 1 UNL1111111111 0.1644 @BOND 1 1 12 2 2 2 13 2 3 3 16 1 4 3 44 1 5 4 21 2 6 5 6 1 7 5 7 1 8 5 10 1 9 5 26 1 10 6 9 1 11 6 12 1 12 6 13 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 9 1 17 8 19 1 18 8 27 1 19 9 28 1 20 9 29 1 21 10 11 1 22 10 30 1 23 10 31 1 24 11 12 1 25 11 16 1 26 11 18 1 27 13 17 1 28 14 32 1 29 14 33 1 30 14 34 1 31 15 35 1 32 15 36 1 33 15 37 1 34 16 17 2 35 17 21 1 36 18 38 1 37 18 39 1 38 18 40 1 39 19 20 1 40 19 22 2 41 20 41 1 42 20 42 1 43 20 43 1 44 21 23 1 45 22 45 1 46 22 46 1 47 23 24 1 48 23 25 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1