@MOLECULE (+)-calanolide b 53 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.3330 1.9086 -0.0521 O.3 1 UNL1 -0.3429 2 O 2.2807 1.0196 0.2299 O.3 1 UNL1 -0.3511 3 O -3.3443 -1.2057 -1.3628 O.3 1 UNL1 -0.5671 4 O -0.8280 -2.5460 0.1456 O.2 1 UNL1 -0.3962 5 O -0.3091 -4.6540 0.2484 O.2 1 UNL1 -0.4262 6 C -4.0066 0.1806 0.4320 C.3 1 UNL1 -0.1704 7 C -3.0078 -0.9112 -0.0138 C.3 1 UNL1 0.2009 8 C -3.6807 1.4551 -0.3523 C.3 1 UNL1 0.1411 9 C -1.6111 -0.3873 0.0623 C.ar 1 UNL1 -0.4190 10 C -1.3690 0.9881 0.0294 C.ar 1 UNL1 0.4223 11 C -0.0585 1.5067 0.1110 C.ar 1 UNL1 -0.3613 12 C -0.5097 -1.2471 0.1536 C.ar 1 UNL1 0.4275 13 C 0.8280 -0.7970 0.2390 C.ar 1 UNL1 -0.3916 14 C 1.0161 0.6112 0.1912 C.ar 1 UNL1 0.4272 15 C -5.4373 -0.2783 0.1685 C.3 1 UNL1 -0.4372 16 C 2.6359 2.4292 0.1095 C.3 1 UNL1 0.3346 17 C -4.5131 2.6650 0.0448 C.3 1 UNL1 -0.4772 18 C 1.8587 -1.7877 0.3693 C.ar 1 UNL1 0.2631 19 C 0.2134 2.9236 0.1272 C.2 1 UNL1 -0.0265 20 C 1.4775 3.3659 0.1466 C.2 1 UNL1 -0.3090 21 C 3.3036 -1.4170 0.4880 C.3 1 UNL1 -0.3096 22 C 3.5732 2.6332 1.3009 C.3 1 UNL1 -0.4860 23 C 3.3616 2.5083 -1.2348 C.3 1 UNL1 -0.4923 24 C 1.5205 -3.1060 0.3836 C.ar 1 UNL1 -0.4642 25 C 0.1660 -3.5543 0.2666 C.ar 1 UNL1 0.6285 26 C 3.8925 -1.1911 -0.9149 C.3 1 UNL1 -0.2301 27 C 5.3687 -0.8101 -0.8249 C.3 1 UNL1 -0.4417 28 H -3.8640 0.3642 1.5243 H 1 UNL1 0.1546 29 H -3.1412 -1.8474 0.5779 H 1 UNL1 0.1425 30 H -3.6935 1.2677 -1.4516 H 1 UNL1 0.1554 31 H -6.1737 0.4580 0.5036 H 1 UNL1 0.1383 32 H -5.6037 -0.4659 -0.9029 H 1 UNL1 0.1676 33 H -5.6514 -1.2215 0.6867 H 1 UNL1 0.1527 34 H -4.5433 2.8010 1.1327 H 1 UNL1 0.1594 35 H -4.0969 3.5873 -0.3843 H 1 UNL1 0.1623 36 H -5.5439 2.5677 -0.3152 H 1 UNL1 0.1599 37 H -0.6435 3.5998 0.1344 H 1 UNL1 0.1630 38 H 1.7339 4.4187 0.1764 H 1 UNL1 0.1631 39 H -2.6840 -1.8287 -1.7316 H 1 UNL1 0.3272 40 H 3.4416 -0.5134 1.1182 H 1 UNL1 0.1710 41 H 3.8772 -2.2118 1.0094 H 1 UNL1 0.1556 42 H 4.3628 1.8723 1.3223 H 1 UNL1 0.1591 43 H 4.0537 3.6162 1.2645 H 1 UNL1 0.1586 44 H 3.0244 2.5611 2.2491 H 1 UNL1 0.1661 45 H 3.7928 3.5018 -1.3941 H 1 UNL1 0.1582 46 H 4.1736 1.7728 -1.2958 H 1 UNL1 0.1630 47 H 2.6728 2.3047 -2.0648 H 1 UNL1 0.1668 48 H 2.2659 -3.8935 0.4825 H 1 UNL1 0.1934 49 H 3.7707 -2.1063 -1.5266 H 1 UNL1 0.1424 50 H 3.3227 -0.3972 -1.4382 H 1 UNL1 0.1486 51 H 5.9614 -1.6061 -0.3601 H 1 UNL1 0.1440 52 H 5.5157 0.0984 -0.2302 H 1 UNL1 0.1399 53 H 5.7912 -0.6259 -1.8191 H 1 UNL1 0.1419 @BOND 1 47 23 1 2 53 27 1 3 39 3 1 4 49 26 1 5 30 8 1 6 50 26 1 7 45 23 1 8 3 7 1 9 46 23 1 10 23 16 1 11 26 27 1 12 26 21 1 13 32 15 1 14 27 51 1 15 27 52 1 16 35 17 1 17 8 1 1 18 8 17 1 19 8 6 1 20 36 17 1 21 1 10 1 22 7 9 1 23 7 6 1 24 7 29 1 25 10 9 ar 26 10 11 ar 27 17 34 1 28 9 12 ar 29 16 20 1 30 16 2 1 31 16 22 1 32 11 19 1 33 11 14 ar 34 19 37 1 35 19 20 2 36 4 12 ar 37 4 25 ar 38 20 38 1 39 12 13 ar 40 15 6 1 41 15 31 1 42 15 33 1 43 14 2 1 44 14 13 ar 45 13 18 ar 46 5 25 2 47 25 24 ar 48 18 24 ar 49 18 21 1 50 24 48 1 51 6 28 1 52 21 41 1 53 21 40 1 54 43 22 1 55 22 42 1 56 22 44 1