@MOLECULE calebin a 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.8028 1.8644 -0.3286 O.3 1 UNL1111111111 -0.3004 2 O 8.6776 1.3560 -0.4254 O.3 1 UNL1111111111 -0.2995 3 O 0.5907 0.0345 0.0962 O.3 1 UNL1111111111 -0.3707 4 O -9.5327 -0.3187 0.3695 O.3 1 UNL1111111111 -0.4724 5 O 9.1334 -1.4625 -0.1300 O.3 1 UNL1111111111 -0.4734 6 O -1.2931 -1.5102 -0.7901 O.2 1 UNL1111111111 -0.4121 7 O 1.4232 2.0283 0.7166 O.2 1 UNL1111111111 -0.5179 8 C -5.4670 -0.8694 -0.2220 C.ar 1 UNL1111111111 -0.0432 9 C 5.3571 0.1878 0.3347 C.ar 1 UNL1111111111 -0.0427 10 C -6.0349 0.3995 -0.3582 C.ar 1 UNL1111111111 -0.1920 11 C -7.4074 0.5777 -0.1616 C.ar 1 UNL1111111111 0.1596 12 C -6.2700 -1.9670 0.1031 C.ar 1 UNL1111111111 -0.1409 13 C 6.4540 1.0010 0.0273 C.ar 1 UNL1111111111 -0.1924 14 C 7.7224 0.4389 -0.1329 C.ar 1 UNL1111111111 0.1597 15 C -8.2011 -0.5336 0.1785 C.ar 1 UNL1111111111 0.1629 16 C 5.5311 -1.1889 0.4955 C.ar 1 UNL1111111111 -0.1240 17 C -4.0340 -1.0758 -0.4186 C.2 1 UNL1111111111 -0.0151 18 C -7.6362 -1.7998 0.3106 C.ar 1 UNL1111111111 -0.2419 19 C 7.8813 -0.9510 0.0300 C.ar 1 UNL1111111111 0.1667 20 C 6.7930 -1.7599 0.3452 C.ar 1 UNL1111111111 -0.2489 21 C 4.0448 0.8101 0.4907 C.2 1 UNL1111111111 -0.0199 22 C -3.0964 -0.1934 -0.0418 C.2 1 UNL1111111111 -0.3305 23 C -0.7176 0.5797 0.2321 C.3 1 UNL1111111111 -0.1413 24 C -1.6690 -0.4948 -0.2606 C.2 1 UNL1111111111 0.4450 25 C 2.8937 0.1945 0.1828 C.2 1 UNL1111111111 -0.2938 26 C 1.6162 0.8876 0.3714 C.2 1 UNL1111111111 0.5959 27 C -9.1876 2.1565 -0.1853 C.3 1 UNL1111111111 -0.1908 28 C 9.9938 0.8830 -0.6870 C.3 1 UNL1111111111 -0.1913 29 H -5.4233 1.2617 -0.6263 H 1 UNL1111111111 0.1807 30 H -5.8268 -2.9572 0.2032 H 1 UNL1111111111 0.1619 31 H 6.3348 2.0778 -0.0985 H 1 UNL1111111111 0.1796 32 H 4.6812 -1.8230 0.7477 H 1 UNL1111111111 0.1647 33 H -3.7517 -2.0268 -0.8930 H 1 UNL1111111111 0.1719 34 H -8.2572 -2.6527 0.5730 H 1 UNL1111111111 0.1617 35 H 6.9256 -2.8306 0.4735 H 1 UNL1111111111 0.1607 36 H 4.0475 1.8403 0.8752 H 1 UNL1111111111 0.1733 37 H -3.3382 0.7504 0.4396 H 1 UNL1111111111 0.1714 38 H -0.8038 1.5041 -0.3730 H 1 UNL1111111111 0.1660 39 H -0.8909 0.8329 1.2955 H 1 UNL1111111111 0.1601 40 H 2.8358 -0.8178 -0.2199 H 1 UNL1111111111 0.1903 41 H -10.0056 -1.1570 0.5983 H 1 UNL1111111111 0.3279 42 H -9.2150 3.2350 -0.3887 H 1 UNL1111111111 0.1467 43 H -9.7821 1.6059 -0.9218 H 1 UNL1111111111 0.1432 44 H -9.5268 1.9438 0.8341 H 1 UNL1111111111 0.1438 45 H 9.1437 -2.4433 -0.0021 H 1 UNL1111111111 0.3283 46 H 10.0022 0.1896 -1.5341 H 1 UNL1111111111 0.1429 47 H 10.5231 1.8121 -0.9376 H 1 UNL1111111111 0.1465 48 H 10.4236 0.4191 0.2071 H 1 UNL1111111111 0.1437 @BOND 1 1 11 1 2 1 27 1 3 2 14 1 4 2 28 1 5 3 23 1 6 3 26 1 7 4 15 1 8 4 41 1 9 5 19 1 10 5 45 1 11 6 24 2 12 7 26 2 13 8 10 ar 14 8 12 ar 15 8 17 1 16 9 13 ar 17 9 16 ar 18 9 21 1 19 10 11 ar 20 10 29 1 21 11 15 ar 22 12 18 ar 23 12 30 1 24 13 14 ar 25 13 31 1 26 14 19 ar 27 15 18 ar 28 16 20 ar 29 16 32 1 30 17 22 2 31 17 33 1 32 18 34 1 33 19 20 ar 34 20 35 1 35 21 25 2 36 21 36 1 37 22 24 1 38 22 37 1 39 23 24 1 40 23 38 1 41 23 39 1 42 25 26 1 43 25 40 1 44 27 42 1 45 27 43 1 46 27 44 1 47 28 46 1 48 28 47 1 49 28 48 1