@MOLECULE (1s,4r,5r,7s)-1-allyl-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethylbicyclo[3.2.1]oct-2-en-8-one 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2625 -2.2747 1.7950 O.3 1 UNL1111111111 -0.5451 2 O -0.8854 0.7476 2.2427 O.2 1 UNL1111111111 -0.4266 3 O -4.2459 -1.8470 -0.1868 O.2 1 UNL1111111111 -0.3277 4 O 4.1468 0.6003 1.3580 O.3 1 UNL1111111111 -0.3266 5 O 5.4956 -0.4171 -0.9214 O.3 1 UNL1111111111 -0.3088 6 C -1.8285 1.0361 -0.0003 C.3 1 UNL1111111111 -0.0471 7 C -0.7208 -1.0355 0.5758 C.3 1 UNL1111111111 -0.2635 8 C -0.8427 0.7435 -1.1794 C.3 1 UNL1111111111 -0.0889 9 C -0.1494 -0.6217 -0.8028 C.3 1 UNL1111111111 -0.1273 10 C -1.1278 0.3122 1.1582 C.2 1 UNL1111111111 0.4755 11 C -2.0018 -1.8935 0.4572 C.3 1 UNL1111111111 0.3130 12 C -3.1082 0.2850 -0.2363 C.2 1 UNL1111111111 -0.3331 13 C -2.0912 2.5021 0.3274 C.3 1 UNL1111111111 -0.2886 14 C -3.1672 -1.0383 -0.0346 C.2 1 UNL1111111111 0.1384 15 C 0.1547 1.8645 -1.4336 C.3 1 UNL1111111111 -0.4512 16 C 1.3495 -0.5429 -0.7696 C.ar 1 UNL1111111111 0.0029 17 C -1.8297 -3.1466 -0.3966 C.3 1 UNL1111111111 -0.4922 18 C -2.8078 3.2292 -0.7635 C.2 1 UNL1111111111 -0.0983 19 C 2.0195 0.0061 0.3290 C.ar 1 UNL1111111111 -0.2545 20 C 2.0810 -1.0259 -1.8533 C.ar 1 UNL1111111111 -0.1776 21 C 3.4068 0.0742 0.3408 C.ar 1 UNL1111111111 0.1319 22 C 3.4722 -0.9616 -1.8505 C.ar 1 UNL1111111111 -0.1994 23 C -5.4744 -1.2177 -0.5306 C.3 1 UNL1111111111 -0.1983 24 C -3.5342 4.3247 -0.5426 C.2 1 UNL1111111111 -0.3552 25 C 4.1466 -0.4128 -0.7576 C.ar 1 UNL1111111111 0.1490 26 C 3.4351 1.0402 2.5087 C.3 1 UNL1111111111 -0.2002 27 C 6.3007 0.0512 0.1513 C.3 1 UNL1111111111 -0.1938 28 H 0.0164 -1.5738 1.2076 H 1 UNL1111111111 0.1961 29 H -1.4372 0.5868 -2.1077 H 1 UNL1111111111 0.1404 30 H -0.4494 -1.3725 -1.5717 H 1 UNL1111111111 0.1530 31 H -3.9494 0.8789 -0.5689 H 1 UNL1111111111 0.1718 32 H -1.1338 3.0201 0.5580 H 1 UNL1111111111 0.1692 33 H -2.6635 2.5558 1.2821 H 1 UNL1111111111 0.1679 34 H 0.7296 2.1213 -0.5354 H 1 UNL1111111111 0.1560 35 H 0.8812 1.5798 -2.2072 H 1 UNL1111111111 0.1575 36 H -0.3423 2.7782 -1.7795 H 1 UNL1111111111 0.1473 37 H -2.6763 -3.8330 -0.2600 H 1 UNL1111111111 0.1639 38 H -1.7777 -2.9185 -1.4666 H 1 UNL1111111111 0.1581 39 H -0.9188 -3.6910 -0.1141 H 1 UNL1111111111 0.1701 40 H -3.1375 -2.7104 1.8659 H 1 UNL1111111111 0.3266 41 H -2.6902 2.8097 -1.7625 H 1 UNL1111111111 0.1424 42 H 1.4443 0.3845 1.1736 H 1 UNL1111111111 0.1792 43 H 1.5719 -1.4565 -2.7126 H 1 UNL1111111111 0.1546 44 H 4.0494 -1.3367 -2.6941 H 1 UNL1111111111 0.1696 45 H -6.1744 -2.0628 -0.5530 H 1 UNL1111111111 0.1496 46 H -5.4046 -0.7486 -1.5169 H 1 UNL1111111111 0.1345 47 H -5.7682 -0.4920 0.2349 H 1 UNL1111111111 0.1395 48 H -4.0440 4.8675 -1.3213 H 1 UNL1111111111 0.1419 49 H -3.6757 4.7666 0.4308 H 1 UNL1111111111 0.1473 50 H 2.8820 0.2153 2.9702 H 1 UNL1111111111 0.1424 51 H 2.7726 1.8762 2.2627 H 1 UNL1111111111 0.1382 52 H 4.2477 1.3743 3.1668 H 1 UNL1111111111 0.1483 53 H 6.1195 1.1156 0.3361 H 1 UNL1111111111 0.1419 54 H 7.3151 -0.1073 -0.2376 H 1 UNL1111111111 0.1447 55 H 6.1359 -0.5433 1.0558 H 1 UNL1111111111 0.1413 @BOND 1 1 11 1 2 1 40 1 3 2 10 2 4 3 14 1 5 3 23 1 6 4 21 1 7 4 26 1 8 5 25 1 9 5 27 1 10 6 8 1 11 6 10 1 12 6 12 1 13 6 13 1 14 7 9 1 15 7 10 1 16 7 11 1 17 7 28 1 18 8 9 1 19 8 15 1 20 8 29 1 21 9 16 1 22 9 30 1 23 11 14 1 24 11 17 1 25 12 14 2 26 12 31 1 27 13 18 1 28 13 32 1 29 13 33 1 30 15 34 1 31 15 35 1 32 15 36 1 33 16 19 ar 34 16 20 ar 35 17 37 1 36 17 38 1 37 17 39 1 38 18 24 2 39 18 41 1 40 19 21 ar 41 19 42 1 42 20 22 ar 43 20 43 1 44 21 25 ar 45 22 25 ar 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 26 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 27 55 1