@MOLECULE hedaol a 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3537 -2.1638 -0.6438 O.3 1 UNL1111111111 -0.6003 2 O -0.2636 0.7211 -0.8518 O.2 1 UNL1111111111 -0.5288 3 C 3.4885 -0.4733 -0.6996 C.3 1 UNL1111111111 -0.2958 4 C 2.8675 0.9339 -0.6795 C.3 1 UNL1111111111 -0.2399 5 C 2.4036 -1.5129 -0.6034 C.2 1 UNL1111111111 0.0594 6 C 1.0208 -3.0663 0.8064 C.3 1 UNL1111111111 -0.2539 7 C 2.1959 1.2233 0.6742 C.3 1 UNL1111111111 -0.3142 8 C -0.1490 -2.3012 1.4555 C.3 1 UNL1111111111 -0.3321 9 C 2.1560 -2.1262 0.5621 C.2 1 UNL1111111111 -0.2483 10 C -1.4650 -2.5552 0.7048 C.3 1 UNL1111111111 0.1953 11 C 1.5154 2.5541 0.6333 C.2 1 UNL1111111111 0.1719 12 C 1.6316 -1.7290 -1.8584 C.3 1 UNL1111111111 -0.4660 13 C -2.6231 -1.7919 1.3566 C.3 1 UNL1111111111 -0.5120 14 C 2.3567 3.7105 1.0650 C.3 1 UNL1111111111 -0.4755 15 C 0.2366 2.7309 0.2651 C.2 1 UNL1111111111 -0.4009 16 C -0.6605 1.6481 -0.1713 C.2 1 UNL1111111111 0.5297 17 C -2.0602 1.7610 0.2555 C.2 1 UNL1111111111 -0.4341 18 C -3.0994 1.2302 -0.4144 C.2 1 UNL1111111111 0.2193 19 C -4.4955 1.3973 0.0922 C.3 1 UNL1111111111 -0.4848 20 C -2.9797 0.4565 -1.6749 C.3 1 UNL1111111111 -0.4943 21 H 4.2208 -0.5765 0.1234 H 1 UNL1111111111 0.1396 22 H 4.0711 -0.6090 -1.6320 H 1 UNL1111111111 0.1450 23 H 2.1075 1.0203 -1.4871 H 1 UNL1111111111 0.1658 24 H 3.6397 1.6909 -0.8947 H 1 UNL1111111111 0.1269 25 H 0.6860 -3.5441 -0.1395 H 1 UNL1111111111 0.1590 26 H 1.3398 -3.9037 1.4549 H 1 UNL1111111111 0.1321 27 H 1.4655 0.4102 0.8917 H 1 UNL1111111111 0.1744 28 H 2.9431 1.1744 1.4885 H 1 UNL1111111111 0.1450 29 H 0.0621 -1.2134 1.4581 H 1 UNL1111111111 0.1513 30 H -0.2537 -2.5858 2.5157 H 1 UNL1111111111 0.1405 31 H 2.7667 -1.9298 1.4401 H 1 UNL1111111111 0.1392 32 H -1.6916 -3.6418 0.6184 H 1 UNL1111111111 0.1309 33 H 1.0512 -0.8252 -2.1156 H 1 UNL1111111111 0.1768 34 H 2.2854 -1.9561 -2.7085 H 1 UNL1111111111 0.1486 35 H 0.8968 -2.5451 -1.7785 H 1 UNL1111111111 0.1678 36 H -2.4286 -0.7124 1.3721 H 1 UNL1111111111 0.1579 37 H -2.7957 -2.1207 2.3840 H 1 UNL1111111111 0.1466 38 H -3.5480 -1.9452 0.7895 H 1 UNL1111111111 0.1522 39 H 2.5661 3.6642 2.1440 H 1 UNL1111111111 0.1628 40 H 3.3279 3.7115 0.5477 H 1 UNL1111111111 0.1639 41 H 1.8858 4.6824 0.8683 H 1 UNL1111111111 0.1563 42 H -0.2224 3.7183 0.2630 H 1 UNL1111111111 0.1713 43 H -0.9331 -1.2741 -0.7299 H 1 UNL1111111111 0.3509 44 H -2.2110 2.3257 1.1735 H 1 UNL1111111111 0.1710 45 H -5.0824 2.0436 -0.5777 H 1 UNL1111111111 0.1660 46 H -5.0180 0.4305 0.1461 H 1 UNL1111111111 0.1658 47 H -4.5412 1.8461 1.0932 H 1 UNL1111111111 0.1580 48 H -3.8519 0.5604 -2.3304 H 1 UNL1111111111 0.1542 49 H -2.0868 0.7274 -2.2634 H 1 UNL1111111111 0.1849 50 H -2.8667 -0.6258 -1.4561 H 1 UNL1111111111 0.2005 @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