@MOLECULE calanolide a 53 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.2873 -1.9792 0.2696 O.3 1 UNL1 -0.3396 2 O 2.2885 -1.0060 -0.1970 O.3 1 UNL1 -0.3522 3 O -3.2864 1.7658 -0.8856 O.3 1 UNL1 -0.5612 4 O -0.8655 2.5103 0.0394 O.2 1 UNL1 -0.4199 5 O -0.3854 4.6270 -0.0376 O.2 1 UNL1 -0.4244 6 C -4.0356 -0.3062 -0.1437 C.3 1 UNL1 -0.1741 7 C -3.0357 0.8364 0.1521 C.3 1 UNL1 0.2064 8 C -3.6210 -1.5525 0.6382 C.3 1 UNL1 0.1296 9 C -1.6235 0.3333 0.1119 C.ar 1 UNL1 -0.4066 10 C -1.3500 -1.0348 0.1307 C.ar 1 UNL1 0.4075 11 C -0.0358 -1.5318 0.0052 C.ar 1 UNL1 -0.3529 12 C -0.5368 1.2122 0.0126 C.ar 1 UNL1 0.4358 13 C 0.8076 0.7868 -0.1048 C.ar 1 UNL1 -0.3875 14 C 1.0192 -0.6177 -0.1090 C.ar 1 UNL1 0.4222 15 C -5.4471 0.1351 0.2315 C.3 1 UNL1 -0.4426 16 C 2.6533 -2.4112 -0.3299 C.3 1 UNL1 0.3342 17 C -4.4494 -2.7861 0.3056 C.3 1 UNL1 -0.4717 18 C 1.8232 1.7947 -0.2239 C.ar 1 UNL1 0.2648 19 C 0.2608 -2.9439 0.0026 C.2 1 UNL1 -0.0289 20 C 1.5224 -3.3655 -0.1531 C.2 1 UNL1 -0.3069 21 C 3.2727 1.4489 -0.3654 C.3 1 UNL1 -0.3085 22 C 3.7080 -2.5856 0.7641 C.3 1 UNL1 -0.4891 23 C 3.2421 -2.4954 -1.7392 C.3 1 UNL1 -0.4887 24 C 1.4694 3.1088 -0.2069 C.ar 1 UNL1 -0.4628 25 C 0.1108 3.5374 -0.0727 C.ar 1 UNL1 0.6340 26 C 3.8764 1.1695 1.0216 C.3 1 UNL1 -0.2316 27 C 5.3807 0.9276 0.9152 C.3 1 UNL1 -0.4412 28 H -3.9927 -0.5161 -1.2437 H 1 UNL1 0.1764 29 H -3.2516 1.3453 1.1210 H 1 UNL1 0.1294 30 H -3.5785 -1.3606 1.7338 H 1 UNL1 0.1340 31 H -5.5658 0.2782 1.3103 H 1 UNL1 0.1420 32 H -5.6818 1.0973 -0.2528 H 1 UNL1 0.1732 33 H -6.2023 -0.5840 -0.1013 H 1 UNL1 0.1413 34 H -4.5005 -2.9591 -0.7774 H 1 UNL1 0.1638 35 H -4.0123 -3.6887 0.7542 H 1 UNL1 0.1608 36 H -5.4740 -2.6882 0.6813 H 1 UNL1 0.1589 37 H -0.5753 -3.6339 0.1303 H 1 UNL1 0.1628 38 H 1.7964 -4.4153 -0.1662 H 1 UNL1 0.1632 39 H -2.6287 2.4928 -0.8500 H 1 UNL1 0.3386 40 H 3.8312 2.2749 -0.8544 H 1 UNL1 0.1562 41 H 3.4199 0.5764 -1.0361 H 1 UNL1 0.1711 42 H 4.2205 -3.5481 0.6713 H 1 UNL1 0.1580 43 H 4.4660 -1.7925 0.7176 H 1 UNL1 0.1645 44 H 3.2522 -2.5400 1.7616 H 1 UNL1 0.1648 45 H 2.4697 -2.3121 -2.4982 H 1 UNL1 0.1682 46 H 4.0314 -1.7494 -1.8888 H 1 UNL1 0.1583 47 H 3.6707 -3.4842 -1.9319 H 1 UNL1 0.1583 48 H 2.2038 3.9082 -0.2932 H 1 UNL1 0.1949 49 H 3.3779 0.2920 1.4799 H 1 UNL1 0.1487 50 H 3.6753 2.0218 1.6998 H 1 UNL1 0.1428 51 H 5.9056 1.8184 0.5512 H 1 UNL1 0.1442 52 H 5.6121 0.1074 0.2271 H 1 UNL1 0.1395 53 H 5.8099 0.6715 1.8907 H 1 UNL1 0.1420 @BOND 1 45 23 1 2 47 23 1 3 46 23 1 4 23 16 1 5 28 6 1 6 41 21 1 7 3 39 1 8 3 7 1 9 40 21 1 10 34 17 1 11 21 18 1 12 21 26 1 13 16 2 1 14 16 20 1 15 16 22 1 16 48 24 1 17 32 15 1 18 18 24 ar 19 18 13 ar 20 24 25 ar 21 2 14 1 22 38 20 1 23 20 19 2 24 6 7 1 25 6 15 1 26 6 8 1 27 14 13 ar 28 14 11 ar 29 13 12 ar 30 33 15 1 31 25 5 2 32 25 4 ar 33 19 11 1 34 19 37 1 35 11 10 ar 36 12 4 ar 37 12 9 ar 38 9 10 ar 39 9 7 1 40 10 1 1 41 7 29 1 42 52 27 1 43 15 31 1 44 1 8 1 45 17 8 1 46 17 36 1 47 17 35 1 48 51 27 1 49 8 30 1 50 42 22 1 51 43 22 1 52 22 44 1 53 27 26 1 54 27 53 1 55 26 49 1 56 26 50 1