@MOLECULE hedaol c 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9319 -2.8831 0.6920 O.3 1 UNL1111 -0.5727 2 O -3.3962 1.4565 -0.4947 O.2 1 UNL1111 -0.5252 3 C 3.0437 2.2482 0.7335 C.3 1 UNL1111 -0.2978 4 C 1.5172 2.4335 0.7383 C.3 1 UNL1111 -0.2417 5 C 3.3914 0.7863 0.6853 C.2 1 UNL1111 0.0445 6 C 4.0222 -1.2500 -0.6460 C.3 1 UNL1111 -0.2610 7 C 0.9112 2.0976 -0.6337 C.3 1 UNL1111 -0.3219 8 C 2.8487 -1.9535 -1.3477 C.3 1 UNL1111 -0.3287 9 C 3.7263 0.2042 -0.4744 C.2 1 UNL1111 -0.2379 10 C 1.6340 -2.0527 -0.4129 C.3 1 UNL1111 0.1819 11 C -0.5810 1.9856 -0.5173 C.2 1 UNL1111 0.1886 12 C 3.3204 0.0654 1.9883 C.3 1 UNL1111 -0.4675 13 C 0.4017 -2.5866 -1.1423 C.3 1 UNL1111 -0.5069 14 C -1.3497 3.2465 -0.6691 C.3 1 UNL1111 -0.4750 15 C -1.1532 0.7907 -0.2820 C.2 1 UNL1111 -0.4128 16 C -2.6043 0.5943 -0.1597 C.2 1 UNL1111 0.5182 17 C -3.0485 -0.6962 0.3849 C.2 1 UNL1111 -0.4176 18 C -4.3413 -1.0647 0.4524 C.2 1 UNL1111 0.2062 19 C -4.7365 -2.3875 1.0219 C.3 1 UNL1111 -0.4808 20 C -5.4609 -0.2107 -0.0202 C.3 1 UNL1111 -0.4790 21 H 3.4815 2.7160 1.6380 H 1 UNL1111 0.1464 22 H 3.4892 2.7966 -0.1189 H 1 UNL1111 0.1439 23 H 1.2646 3.4728 1.0187 H 1 UNL1111 0.1365 24 H 1.0642 1.7883 1.5179 H 1 UNL1111 0.1508 25 H 4.9494 -1.3803 -1.2395 H 1 UNL1111 0.1378 26 H 4.2231 -1.7473 0.3255 H 1 UNL1111 0.1559 27 H 1.1974 2.8652 -1.3781 H 1 UNL1111 0.1504 28 H 1.3496 1.1493 -1.0133 H 1 UNL1111 0.1627 29 H 3.1595 -2.9612 -1.6764 H 1 UNL1111 0.1372 30 H 2.5715 -1.4043 -2.2666 H 1 UNL1111 0.1491 31 H 3.7834 0.7797 -1.3963 H 1 UNL1111 0.1428 32 H 1.4266 -1.0768 0.0893 H 1 UNL1111 0.1502 33 H 2.7343 0.6055 2.7418 H 1 UNL1111 0.1519 34 H 2.8574 -0.9320 1.8844 H 1 UNL1111 0.1804 35 H 4.3248 -0.0932 2.4049 H 1 UNL1111 0.1562 36 H 0.6077 -3.5215 -1.6708 H 1 UNL1111 0.1463 37 H 0.0271 -1.8647 -1.8769 H 1 UNL1111 0.1592 38 H -0.4098 -2.7860 -0.4297 H 1 UNL1111 0.1628 39 H -2.1029 3.3626 0.1310 H 1 UNL1111 0.1826 40 H -0.7264 4.1461 -0.6772 H 1 UNL1111 0.1469 41 H -1.9440 3.2304 -1.6006 H 1 UNL1111 0.1829 42 H -0.5481 -0.1063 -0.1654 H 1 UNL1111 0.1686 43 H 2.1687 -3.7832 0.4083 H 1 UNL1111 0.3117 44 H -2.2591 -1.3491 0.7494 H 1 UNL1111 0.1688 45 H -5.4243 -2.2622 1.8717 H 1 UNL1111 0.1645 46 H -5.2577 -3.0006 0.2718 H 1 UNL1111 0.1636 47 H -3.8815 -2.9748 1.3830 H 1 UNL1111 0.1596 48 H -6.4442 -0.6850 0.0516 H 1 UNL1111 0.1468 49 H -5.4965 0.7390 0.5451 H 1 UNL1111 0.1860 50 H -5.3095 0.1052 -1.0686 H 1 UNL1111 0.1849 @BOND 1 1 10 1 2 1 43 1 3 2 16 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 7 1 9 4 23 1 10 4 24 1 11 5 9 2 12 5 12 1 13 6 8 1 14 6 9 1 15 6 25 1 16 6 26 1 17 7 11 1 18 7 27 1 19 7 28 1 20 8 10 1 21 8 29 1 22 8 30 1 23 9 31 1 24 10 13 1 25 10 32 1 26 11 14 1 27 11 15 2 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 39 1 35 14 40 1 36 14 41 1 37 15 16 1 38 15 42 1 39 16 17 1 40 17 18 2 41 17 44 1 42 18 19 1 43 18 20 1 44 19 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 20 50 1