@MOLECULE b-cyclocitral 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5109 0.9442 -0.4907 O.2 1 UNL1111111111 -0.4424 2 C -0.3158 -1.0778 0.0926 C.3 1 UNL1111111111 0.1337 3 C 1.0819 -1.6491 0.4253 C.3 1 UNL1111111111 -0.2921 4 C 2.1730 -0.9289 -0.3687 C.3 1 UNL1111111111 -0.2606 5 C -0.2890 0.4282 0.1583 C.2 1 UNL1111111111 -0.2355 6 C 2.2004 0.5613 -0.0087 C.3 1 UNL1111111111 -0.2872 7 C 0.8321 1.1614 0.0850 C.2 1 UNL1111111111 0.0766 8 C -1.3177 -1.6357 1.1210 C.3 1 UNL1111111111 -0.4751 9 C -0.7517 -1.5013 -1.3203 C.3 1 UNL1111111111 -0.4613 10 C 0.8083 2.6555 0.0942 C.3 1 UNL1111111111 -0.4726 11 C -1.6106 1.0779 0.3028 C.2 1 UNL1111111111 0.3589 12 H 1.1036 -2.7327 0.2139 H 1 UNL1111111111 0.1397 13 H 1.2768 -1.5441 1.5097 H 1 UNL1111111111 0.1406 14 H 1.9951 -1.0526 -1.4543 H 1 UNL1111111111 0.1439 15 H 3.1588 -1.3872 -0.1694 H 1 UNL1111111111 0.1326 16 H 2.8136 1.1107 -0.7526 H 1 UNL1111111111 0.1489 17 H 2.7157 0.7010 0.9666 H 1 UNL1111111111 0.1524 18 H -2.3481 -1.3575 0.8676 H 1 UNL1111111111 0.1583 19 H -1.2813 -2.7297 1.1516 H 1 UNL1111111111 0.1496 20 H -1.1057 -1.2663 2.1285 H 1 UNL1111111111 0.1435 21 H -1.7389 -1.0821 -1.5658 H 1 UNL1111111111 0.1703 22 H -0.0559 -1.1350 -2.0819 H 1 UNL1111111111 0.1463 23 H -0.8166 -2.5887 -1.4117 H 1 UNL1111111111 0.1428 24 H 0.0498 3.0649 0.7754 H 1 UNL1111111111 0.1568 25 H 0.5817 3.0437 -0.9122 H 1 UNL1111111111 0.1699 26 H 1.7699 3.0918 0.3964 H 1 UNL1111111111 0.1578 27 H -1.7580 1.7019 1.1982 H 1 UNL1111111111 0.1042 @BOND 1 1 11 2 2 2 3 1 3 2 5 1 4 2 8 1 5 2 9 1 6 3 4 1 7 3 12 1 8 3 13 1 9 4 6 1 10 4 14 1 11 4 15 1 12 5 7 2 13 5 11 1 14 6 7 1 15 6 16 1 16 6 17 1 17 7 10 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1