@MOLECULE quinacridone 36 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.5721 2.5989 -0.0016 O.2 1 UNL1 -0.4636 2 O -2.5719 -2.5988 -0.0018 O.2 1 UNL1 -0.4636 3 N 2.3744 -1.4793 -0.0010 N.ar 1 UNL1 -0.4576 4 N -2.3746 1.4795 -0.0012 N.ar 1 UNL1 -0.4576 5 C 1.2243 0.6734 -0.0010 C.ar 1 UNL1 -0.1495 6 C -1.2243 -0.6731 -0.0014 C.ar 1 UNL1 -0.1498 7 C 1.1906 -0.7361 -0.0014 C.ar 1 UNL1 0.1689 8 C -1.1907 0.7363 -0.0014 C.ar 1 UNL1 0.1691 9 C 0.0436 1.4043 -0.0015 C.ar 1 UNL1 -0.1501 10 C -0.0437 -1.4040 -0.0015 C.ar 1 UNL1 -0.1499 11 C 3.7175 0.5456 0.0002 C.ar 1 UNL1 -0.2774 12 C -3.7175 -0.5455 0.0002 C.ar 1 UNL1 -0.2773 13 C 3.6157 -0.8582 0.0001 C.ar 1 UNL1 0.2761 14 C -3.6158 0.8581 -0.0000 C.ar 1 UNL1 0.2759 15 C 2.5205 1.3877 -0.0010 C.ar 1 UNL1 0.4827 16 C -2.5200 -1.3877 -0.0011 C.ar 1 UNL1 0.4827 17 C 4.9846 1.1440 0.0014 C.ar 1 UNL1 -0.0004 18 C -4.9844 -1.1441 0.0016 C.ar 1 UNL1 -0.0006 19 C 4.7847 -1.6521 0.0012 C.ar 1 UNL1 -0.3023 20 C -4.7849 1.6519 0.0011 C.ar 1 UNL1 -0.3022 21 C 6.1298 0.3650 0.0026 C.ar 1 UNL1 -0.2550 22 C -6.1299 -0.3653 0.0028 C.ar 1 UNL1 -0.2548 23 C 6.0221 -1.0330 0.0024 C.ar 1 UNL1 -0.0265 24 C -6.0223 1.0328 0.0025 C.ar 1 UNL1 -0.0266 25 H 0.0956 2.4971 -0.0016 H 1 UNL1 0.1871 26 H -0.0957 -2.4969 -0.0016 H 1 UNL1 0.1871 27 H 2.3195 -2.4890 -0.0009 H 1 UNL1 0.3233 28 H -2.3198 2.4892 -0.0012 H 1 UNL1 0.3233 29 H 5.0489 2.2378 0.0014 H 1 UNL1 0.1730 30 H -5.0480 -2.2379 0.0018 H 1 UNL1 0.1730 31 H 4.7108 -2.7350 0.0011 H 1 UNL1 0.1623 32 H -4.7111 2.7345 0.0008 H 1 UNL1 0.1623 33 H 7.1116 0.8309 0.0036 H 1 UNL1 0.1606 34 H -7.1115 -0.8310 0.0040 H 1 UNL1 0.1606 35 H 6.9304 -1.6383 0.0034 H 1 UNL1 0.1484 36 H -6.9306 1.6379 0.0034 H 1 UNL1 0.1484 @BOND 1 2 16 2 2 1 15 2 3 26 10 1 4 25 9 1 5 10 7 ar 6 10 6 ar 7 9 8 ar 8 9 5 ar 9 7 3 ar 10 7 5 ar 11 8 6 ar 12 8 4 ar 13 6 16 ar 14 28 4 1 15 4 14 ar 16 16 12 ar 17 3 27 1 18 3 13 ar 19 15 5 ar 20 15 11 ar 21 14 12 ar 22 14 20 ar 23 13 11 ar 24 13 19 ar 25 11 17 ar 26 12 18 ar 27 32 20 1 28 20 24 ar 29 31 19 1 30 19 23 ar 31 17 29 1 32 17 21 ar 33 18 30 1 34 18 22 ar 35 23 21 ar 36 23 35 1 37 24 22 ar 38 24 36 1 39 21 33 1 40 22 34 1