@MOLECULE 1-(4-ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4943 1.4898 -0.4090 O.3 1 UNL1111111111 -0.4432 2 O 0.6040 -0.1177 1.2329 O.3 1 UNL1111111111 -0.4342 3 O 0.6009 -0.7347 -0.9862 O.3 1 UNL1111111111 -0.4428 4 C 2.5833 0.3090 -0.0831 C.3 1 UNL1111111111 -0.0987 5 C 1.9081 1.6474 -0.4519 C.3 1 UNL1111111111 -0.0352 6 C 2.0258 -0.0729 1.3002 C.3 1 UNL1111111111 -0.0367 7 C 2.0221 -0.7284 -1.0727 C.3 1 UNL1111111111 -0.0330 8 C 4.1002 0.4319 -0.1197 C.3 1 UNL1111111111 -0.2872 9 C 0.1045 0.1877 -0.0456 C.3 1 UNL1111111111 0.6037 10 C 4.8233 -0.8751 0.2333 C.3 1 UNL1111111111 -0.2437 11 C -1.3879 0.0819 -0.0121 C.ar 1 UNL1111111111 -0.0576 12 C 6.3383 -0.6784 0.1799 C.3 1 UNL1111111111 -0.4382 13 C -2.1739 1.2259 0.1179 C.ar 1 UNL1111111111 -0.1048 14 C -1.9689 -1.1831 -0.1077 C.ar 1 UNL1111111111 -0.1028 15 C -3.5605 1.1052 0.1440 C.ar 1 UNL1111111111 -0.1509 16 C -3.3541 -1.3053 -0.0820 C.ar 1 UNL1111111111 -0.1518 17 C -4.1527 -0.1603 0.0420 C.ar 1 UNL1111111111 0.0431 18 C -5.5567 -0.2883 0.0618 C.1 1 UNL1111111111 -0.0787 19 C -6.7626 -0.4052 0.0766 C.1 1 UNL1111111111 -0.1898 20 H 2.1383 2.4559 0.2625 H 1 UNL1111111111 0.1367 21 H 2.1369 1.9747 -1.4806 H 1 UNL1111111111 0.1379 22 H 2.3343 -1.0797 1.6295 H 1 UNL1111111111 0.1377 23 H 2.2655 0.6683 2.0811 H 1 UNL1111111111 0.1378 24 H 2.2558 -0.4903 -2.1243 H 1 UNL1111111111 0.1382 25 H 2.3340 -1.7611 -0.8417 H 1 UNL1111111111 0.1369 26 H 4.4271 1.2309 0.5771 H 1 UNL1111111111 0.1490 27 H 4.4235 0.7695 -1.1257 H 1 UNL1111111111 0.1491 28 H 4.5265 -1.6810 -0.4644 H 1 UNL1111111111 0.1376 29 H 4.5265 -1.2202 1.2420 H 1 UNL1111111111 0.1380 30 H 6.6699 -0.3632 -0.8158 H 1 UNL1111111111 0.1435 31 H 6.6723 0.0818 0.8950 H 1 UNL1111111111 0.1435 32 H 6.8675 -1.6075 0.4208 H 1 UNL1111111111 0.1429 33 H -1.7030 2.2078 0.1959 H 1 UNL1111111111 0.1730 34 H -1.3357 -2.0672 -0.2050 H 1 UNL1111111111 0.1717 35 H -4.1853 1.9910 0.2431 H 1 UNL1111111111 0.1618 36 H -3.8194 -2.2864 -0.1584 H 1 UNL1111111111 0.1617 37 H -7.7858 -0.5035 0.0897 H 1 UNL1111111111 0.1860 @BOND 1 1 5 1 2 1 9 1 3 2 6 1 4 2 9 1 5 3 7 1 6 3 9 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 8 1 11 5 20 1 12 5 21 1 13 6 22 1 14 6 23 1 15 7 24 1 16 7 25 1 17 8 10 1 18 8 26 1 19 8 27 1 20 9 11 1 21 10 12 1 22 10 28 1 23 10 29 1 24 11 13 ar 25 11 14 ar 26 12 30 1 27 12 31 1 28 12 32 1 29 13 15 ar 30 13 33 1 31 14 16 ar 32 14 34 1 33 15 17 ar 34 15 35 1 35 16 17 ar 36 16 36 1 37 17 18 1 38 18 19 3 39 19 37 1