@MOLECULE nepetin 35 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3721 -0.4609 -0.2293 O.2 1 UNL1 -0.2490 2 O 5.1263 -0.7110 -0.2703 O.3 1 UNL1 -0.2936 3 O 3.8852 1.7640 0.1632 O.3 1 UNL1 -0.4436 4 O 3.5719 -2.9141 -0.5430 O.3 1 UNL1 -0.4304 5 O 1.5987 3.0636 0.3425 O.2 1 UNL1 -0.5380 6 O -4.7709 -2.1256 1.0550 O.3 1 UNL1 -0.4379 7 O -6.5214 -0.4112 -0.1401 O.3 1 UNL1 -0.4829 8 C 1.7164 0.7507 -0.0268 C.ar 1 UNL1 -0.4706 9 C 0.9952 -0.4353 -0.2155 C.ar 1 UNL1 0.3535 10 C -1.0483 0.7168 -0.0410 C.ar 1 UNL1 0.3039 11 C 3.1301 0.6822 -0.0189 C.ar 1 UNL1 0.4022 12 C 1.0078 2.0064 0.1677 C.ar 1 UNL1 0.5537 13 C -2.4846 0.4409 -0.0811 C.ar 1 UNL1 -0.0817 14 C -0.4452 1.9057 0.1481 C.ar 1 UNL1 -0.4252 15 C 1.5932 -1.6761 -0.3995 C.ar 1 UNL1 -0.4036 16 C 3.7676 -0.5554 -0.1764 C.ar 1 UNL1 -0.1459 17 C 2.9919 -1.7131 -0.3709 C.ar 1 UNL1 0.3690 18 C -2.9719 -0.7347 0.5036 C.ar 1 UNL1 -0.1548 19 C -3.3466 1.3492 -0.6976 C.ar 1 UNL1 -0.1061 20 C -4.3393 -0.9828 0.4692 C.ar 1 UNL1 0.1891 21 C -4.7190 1.1005 -0.7366 C.ar 1 UNL1 -0.2454 22 C -5.2077 -0.0621 -0.1545 C.ar 1 UNL1 0.1707 23 C 5.8078 -0.3834 0.9423 C.3 1 UNL1 -0.2111 24 H -1.0010 2.8273 0.3064 H 1 UNL1 0.2011 25 H 1.0130 -2.5808 -0.5549 H 1 UNL1 0.2065 26 H -2.3028 -1.4522 0.9833 H 1 UNL1 0.1928 27 H -2.9501 2.2560 -1.1573 H 1 UNL1 0.1686 28 H -5.3898 1.8065 -1.2185 H 1 UNL1 0.1661 29 H 3.2889 2.5974 0.2759 H 1 UNL1 0.3863 30 H 4.5708 -2.8291 -0.5293 H 1 UNL1 0.3491 31 H 5.7158 0.6895 1.1502 H 1 UNL1 0.1523 32 H 6.8470 -0.6386 0.7061 H 1 UNL1 0.1433 33 H 5.4347 -0.9764 1.7799 H 1 UNL1 0.1266 34 H -5.7602 -2.2100 0.9860 H 1 UNL1 0.3422 35 H -7.0965 0.2922 -0.5315 H 1 UNL1 0.3427 @BOND 1 28 21 1 2 27 19 1 3 21 19 ar 4 21 22 ar 5 19 13 ar 6 25 15 1 7 4 30 1 8 4 17 1 9 35 7 1 10 15 17 ar 11 15 9 ar 12 17 16 ar 13 2 16 1 14 2 23 1 15 1 9 ar 16 1 10 ar 17 9 8 ar 18 16 11 ar 19 22 7 1 20 22 20 ar 21 13 10 1 22 13 18 ar 23 10 14 ar 24 8 11 ar 25 8 12 ar 26 11 3 1 27 14 12 ar 28 14 24 1 29 3 29 1 30 12 5 2 31 20 18 ar 32 20 6 1 33 18 26 1 34 32 23 1 35 23 31 1 36 23 33 1 37 34 6 1