@MOLECULE ethynodiol diacetate 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8103 -0.5696 0.5459 O.3 1 UNL1111111111 -0.4427 2 O 6.0048 0.2472 -0.0388 O.3 1 UNL1111111111 -0.4504 3 O -6.4953 0.0127 -0.8357 O.2 1 UNL1111111111 -0.5006 4 O 6.8170 -1.6444 -0.9439 O.2 1 UNL1111111111 -0.5217 5 C -2.4571 -0.1692 0.4227 C.3 1 UNL1111111111 0.0589 6 C -1.6525 0.9498 -0.2965 C.3 1 UNL1111111111 -0.1468 7 C -0.2841 1.1372 0.3562 C.3 1 UNL1111111111 -0.1197 8 C 0.4961 -0.1906 0.1672 C.3 1 UNL1111111111 -0.1153 9 C -3.8228 -0.0345 -0.3397 C.3 1 UNL1111111111 0.2810 10 C -1.7095 -1.4904 0.2371 C.3 1 UNL1111111111 -0.2935 11 C -2.6224 2.1409 -0.3334 C.3 1 UNL1111111111 -0.2766 12 C -0.2779 -1.3702 0.7887 C.3 1 UNL1111111111 -0.2788 13 C 1.9112 -0.0744 0.7872 C.3 1 UNL1111111111 -0.1347 14 C -4.0105 1.4962 -0.5406 C.3 1 UNL1111111111 -0.3077 15 C 0.4831 2.2874 -0.3074 C.3 1 UNL1111111111 -0.2732 16 C -2.7024 0.0958 1.9117 C.3 1 UNL1111111111 -0.4463 17 C 2.6238 1.1314 0.2330 C.2 1 UNL1111111111 0.0392 18 C 1.8698 2.4235 0.3298 C.3 1 UNL1111111111 -0.2930 19 C 2.6938 -1.3823 0.5432 C.3 1 UNL1111111111 -0.2716 20 C 4.2007 -1.1799 0.7009 C.3 1 UNL1111111111 -0.3211 21 C -3.8562 -0.7544 -1.5881 C.1 1 UNL1111111111 -0.1203 22 C 3.8634 1.0993 -0.2690 C.2 1 UNL1111111111 -0.2687 23 C 4.6582 -0.1625 -0.3480 C.3 1 UNL1111111111 0.1555 24 C -6.1152 -0.5219 0.1716 C.2 1 UNL1111111111 0.6280 25 C -3.8902 -1.3554 -2.6382 C.1 1 UNL1111111111 -0.1739 26 C -6.9435 -1.2058 1.2066 C.3 1 UNL1111111111 -0.5114 27 C 7.0065 -0.5932 -0.3872 C.2 1 UNL1111111111 0.6323 28 C 8.3163 -0.0032 0.0160 C.3 1 UNL1111111111 -0.5123 29 H -1.4801 0.6270 -1.3578 H 1 UNL1111111111 0.1474 30 H -0.3992 1.3543 1.4417 H 1 UNL1111111111 0.1413 31 H 0.6088 -0.3759 -0.9281 H 1 UNL1111111111 0.1433 32 H -1.6750 -1.7719 -0.8329 H 1 UNL1111111111 0.1477 33 H -2.2466 -2.3122 0.7447 H 1 UNL1111111111 0.1459 34 H -2.3769 2.8433 -1.1441 H 1 UNL1111111111 0.1404 35 H -2.5843 2.7186 0.6038 H 1 UNL1111111111 0.1414 36 H -0.3065 -1.2626 1.8885 H 1 UNL1111111111 0.1391 37 H 0.2572 -2.3181 0.5908 H 1 UNL1111111111 0.1387 38 H 1.8106 0.0772 1.8920 H 1 UNL1111111111 0.1470 39 H -4.7498 1.8865 0.1773 H 1 UNL1111111111 0.1554 40 H -4.4223 1.7147 -1.5403 H 1 UNL1111111111 0.1639 41 H -0.0790 3.2332 -0.2028 H 1 UNL1111111111 0.1383 42 H 0.5816 2.1083 -1.3949 H 1 UNL1111111111 0.1451 43 H -3.2842 -0.7193 2.3605 H 1 UNL1111111111 0.1538 44 H -1.7655 0.1788 2.4720 H 1 UNL1111111111 0.1466 45 H -3.2672 1.0206 2.0728 H 1 UNL1111111111 0.1500 46 H 1.7746 2.7136 1.3972 H 1 UNL1111111111 0.1501 47 H 2.4245 3.2535 -0.1509 H 1 UNL1111111111 0.1468 48 H 2.4774 -1.7691 -0.4723 H 1 UNL1111111111 0.1471 49 H 2.3481 -2.1623 1.2472 H 1 UNL1111111111 0.1404 50 H 4.4490 -0.8166 1.7151 H 1 UNL1111111111 0.1542 51 H 4.7442 -2.1358 0.5730 H 1 UNL1111111111 0.1594 52 H 4.3746 1.9849 -0.6372 H 1 UNL1111111111 0.1631 53 H 4.6477 -0.5928 -1.3767 H 1 UNL1111111111 0.1467 54 H -3.9273 -1.8616 -3.5326 H 1 UNL1111111111 0.1883 55 H -6.3474 -1.5625 2.0604 H 1 UNL1111111111 0.1831 56 H -7.4585 -2.0758 0.7683 H 1 UNL1111111111 0.1858 57 H -7.7189 -0.5259 1.5925 H 1 UNL1111111111 0.1842 58 H 8.2950 0.3658 1.0529 H 1 UNL1111111111 0.1838 59 H 8.5742 0.8547 -0.6246 H 1 UNL1111111111 0.1842 60 H 9.1236 -0.7463 -0.0705 H 1 UNL1111111111 0.1830 @BOND 1 1 9 1 2 1 24 1 3 2 23 1 4 2 27 1 5 3 24 2 6 4 27 2 7 5 6 1 8 5 9 1 9 5 10 1 10 5 16 1 11 6 7 1 12 6 11 1 13 6 29 1 14 7 8 1 15 7 15 1 16 7 30 1 17 8 12 1 18 8 13 1 19 8 31 1 20 9 14 1 21 9 21 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 14 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 13 17 1 31 13 19 1 32 13 38 1 33 14 39 1 34 14 40 1 35 15 18 1 36 15 41 1 37 15 42 1 38 16 43 1 39 16 44 1 40 16 45 1 41 17 18 1 42 17 22 2 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 23 1 49 20 50 1 50 20 51 1 51 21 25 3 52 22 23 1 53 22 52 1 54 23 53 1 55 24 26 1 56 25 54 1 57 26 55 1 58 26 56 1 59 26 57 1 60 27 28 1 61 28 58 1 62 28 59 1 63 28 60 1