@MOLECULE cafedrine 26 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.9732 -2.5148 0.2133 O.2 1 UNL1 -0.4084 2 O -1.9019 1.3690 2.6738 O.2 1 UNL1 -0.1095 3 O -3.5368 -1.3191 1.4352 O.2 2 UNL2 -0.3735 4 N -1.3784 0.5696 -0.7484 N.pl3 1 UNL1 -0.3010 5 N 2.2760 -0.2180 0.2963 N.pl3 1 UNL1 -0.1208 6 N -4.7466 1.5888 -0.0182 N.1 1 UNL1 -0.5941 7 N -4.0502 -2.4219 -0.5789 N.am 2 UNL2 -0.6639 8 N -3.3420 0.8490 -1.8040 N.2 1 UNL1 -0.6026 9 C 2.7638 -1.5724 0.3378 C.2 1 UNL1 -0.5412 10 C -0.1205 0.2997 -0.4243 C.1 1 UNL1 0.0466 11 C 1.0356 0.0253 -0.1358 C.1 1 UNL1 -0.0432 12 C 4.2570 -1.5559 0.1628 C.2 1 UNL1 0.5389 13 C -2.3274 1.0192 0.2568 C.2 1 UNL1 -0.3690 14 C -3.5588 1.1734 -0.5335 C.2 1 UNL1 0.5382 15 C 2.0958 -2.7007 0.5856 C.2 1 UNL1 0.5530 16 C 4.5997 -0.1455 -0.0635 C.ar 1 UNL1 -0.2317 17 C -2.0051 0.4784 -2.0163 C.3 1 UNL1 0.4302 18 C -2.0941 1.1930 1.5546 C.1 1 UNL1 0.5502 19 C -3.6610 -2.2096 0.6876 C.2 2 UNL2 0.5453 20 C 5.7449 0.5667 -0.2672 C.ar 1 UNL1 0.0931 21 C 3.3482 0.6236 -0.0450 C.ar 1 UNL1 0.1895 22 C -5.8272 1.9561 0.3338 C.1 1 UNL1 0.4503 23 C -4.3545 -2.7198 -1.7050 C.1 2 UNL2 0.4917 24 C 5.7541 1.8768 -0.4527 C.ar 1 UNL1 -0.0558 25 C 3.4591 1.9763 -0.2552 C.ar 1 UNL1 -0.0908 26 C 4.6196 2.5702 -0.4507 C.ar 1 UNL1 0.0786 @BOND 1 17 8 1 2 17 4 1 3 8 14 2 4 23 7 3 5 4 10 1 6 4 13 1 7 7 19 am 8 14 6 1 9 14 13 1 10 24 26 ar 11 24 20 ar 12 26 25 ar 13 10 11 3 14 20 16 ar 15 25 21 ar 16 11 5 1 17 16 21 ar 18 16 12 1 19 21 5 1 20 6 22 3 21 12 1 2 22 12 9 1 23 13 18 2 24 5 9 1 25 9 15 2 26 19 3 2 27 18 2 2