@MOLECULE orfralure 42 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9901 0.2273 0.5078 O.3 1 UNL1111111111 -0.4408 2 O 6.4413 0.5864 -1.1659 O.2 1 UNL1111111111 -0.5136 3 C 0.2355 -0.7210 0.2987 C.3 1 UNL1111111111 -0.2675 4 C -0.9787 -0.9411 -0.6125 C.3 1 UNL1111111111 -0.2739 5 C 1.4907 -0.4310 -0.5337 C.3 1 UNL1111111111 -0.2670 6 C -2.2306 -1.2369 0.2208 C.3 1 UNL1111111111 -0.2635 7 C 2.7025 -0.2204 0.3791 C.3 1 UNL1111111111 -0.3012 8 C -3.4542 -1.4412 -0.6874 C.3 1 UNL1111111111 -0.2784 9 C 3.9456 0.0598 -0.4627 C.3 1 UNL1111111111 -0.0123 10 C -4.6684 -1.6994 0.1461 C.2 1 UNL1111111111 -0.1696 11 C -5.4482 -0.7550 0.6811 C.2 1 UNL1111111111 -0.1632 12 C -5.2387 0.7176 0.5459 C.3 1 UNL1111111111 -0.2802 13 C -6.4644 1.3710 -0.1134 C.3 1 UNL1111111111 -0.2426 14 C -6.2524 2.8745 -0.2854 C.3 1 UNL1111111111 -0.4404 15 C 6.2254 0.4938 0.0149 C.2 1 UNL1111111111 0.6264 16 C 7.1944 0.6392 1.1376 C.3 1 UNL1111111111 -0.5128 17 H 0.0393 0.1155 0.9954 H 1 UNL1111111111 0.1383 18 H 0.3982 -1.6120 0.9338 H 1 UNL1111111111 0.1377 19 H -0.7828 -1.7753 -1.3119 H 1 UNL1111111111 0.1372 20 H -1.1455 -0.0483 -1.2439 H 1 UNL1111111111 0.1371 21 H 1.3266 0.4637 -1.1643 H 1 UNL1111111111 0.1400 22 H 1.6803 -1.2671 -1.2338 H 1 UNL1111111111 0.1398 23 H -2.4247 -0.4088 0.9286 H 1 UNL1111111111 0.1405 24 H -2.0730 -2.1357 0.8455 H 1 UNL1111111111 0.1392 25 H 2.8711 -1.1087 1.0184 H 1 UNL1111111111 0.1530 26 H 2.5240 0.6171 1.0812 H 1 UNL1111111111 0.1528 27 H -3.2729 -2.2850 -1.3824 H 1 UNL1111111111 0.1410 28 H -3.5985 -0.5548 -1.3378 H 1 UNL1111111111 0.1456 29 H 4.2144 -0.7795 -1.1270 H 1 UNL1111111111 0.1354 30 H 3.8646 0.9868 -1.0561 H 1 UNL1111111111 0.1354 31 H -4.8847 -2.7554 0.3073 H 1 UNL1111111111 0.1407 32 H -6.3207 -1.0267 1.2770 H 1 UNL1111111111 0.1406 33 H -4.3287 0.9543 -0.0402 H 1 UNL1111111111 0.1471 34 H -5.0633 1.1629 1.5471 H 1 UNL1111111111 0.1454 35 H -6.6548 0.8983 -1.0959 H 1 UNL1111111111 0.1378 36 H -7.3689 1.1809 0.4941 H 1 UNL1111111111 0.1343 37 H -7.1226 3.3463 -0.7552 H 1 UNL1111111111 0.1413 38 H -5.3825 3.0873 -0.9169 H 1 UNL1111111111 0.1428 39 H -6.0900 3.3696 0.6784 H 1 UNL1111111111 0.1425 40 H 8.2042 0.8604 0.7577 H 1 UNL1111111111 0.1852 41 H 7.2503 -0.2801 1.7414 H 1 UNL1111111111 0.1849 42 H 6.9004 1.4523 1.8196 H 1 UNL1111111111 0.1849 @BOND 1 1 9 1 2 1 15 1 3 2 15 2 4 3 4 1 5 3 5 1 6 3 17 1 7 3 18 1 8 4 6 1 9 4 19 1 10 4 20 1 11 5 7 1 12 5 21 1 13 5 22 1 14 6 8 1 15 6 23 1 16 6 24 1 17 7 9 1 18 7 25 1 19 7 26 1 20 8 10 1 21 8 27 1 22 8 28 1 23 9 29 1 24 9 30 1 25 10 11 2 26 10 31 1 27 11 12 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 1 33 13 35 1 34 13 36 1 35 14 37 1 36 14 38 1 37 14 39 1 38 15 16 1 39 16 40 1 40 16 41 1 41 16 42 1