@MOLECULE alpha-naphthoflavone 33 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3587 0.2059 -0.0155 O.2 1 UNL1 -0.2642 2 O 0.2716 -3.8168 0.1495 O.2 1 UNL1 -0.4579 3 C 0.9104 -0.3006 0.0002 C.ar 1 UNL1 0.2529 4 C 1.9285 0.6973 -0.0520 C.ar 1 UNL1 -0.1021 5 C 1.1900 -1.6467 0.0595 C.ar 1 UNL1 -0.2685 6 C 3.2688 0.2513 -0.0341 C.ar 1 UNL1 0.0677 7 C -1.4045 -0.6824 0.0373 C.ar 1 UNL1 0.2771 8 C 2.5451 -2.0676 0.0741 C.ar 1 UNL1 -0.0386 9 C 3.5548 -1.1457 0.0301 C.ar 1 UNL1 -0.2281 10 C 0.0884 -2.6218 0.1065 C.ar 1 UNL1 0.5077 11 C 1.6376 2.0817 -0.1216 C.ar 1 UNL1 -0.1009 12 C -1.2450 -2.0157 0.0975 C.ar 1 UNL1 -0.4173 13 C 4.3068 1.2193 -0.0825 C.ar 1 UNL1 -0.1814 14 C -2.6565 0.0759 0.0220 C.ar 1 UNL1 -0.0733 15 C 2.6612 2.9955 -0.1681 C.ar 1 UNL1 -0.1724 16 C 4.0073 2.5580 -0.1473 C.ar 1 UNL1 -0.1104 17 C -3.7473 -0.4017 -0.7099 C.ar 1 UNL1 -0.1099 18 C -2.7553 1.2733 0.7363 C.ar 1 UNL1 -0.1015 19 C -4.9389 0.3181 -0.7191 C.ar 1 UNL1 -0.1593 20 C -3.9502 1.9887 0.7215 C.ar 1 UNL1 -0.1626 21 C -5.0405 1.5114 -0.0045 C.ar 1 UNL1 -0.1190 22 H 2.7462 -3.1427 0.1215 H 1 UNL1 0.1789 23 H 4.5969 -1.4595 0.0420 H 1 UNL1 0.1646 24 H 0.5960 2.4042 -0.1408 H 1 UNL1 0.1630 25 H -2.0860 -2.7034 0.1529 H 1 UNL1 0.1997 26 H 5.3409 0.8795 -0.0677 H 1 UNL1 0.1586 27 H 2.4535 4.0623 -0.2227 H 1 UNL1 0.1555 28 H 4.8018 3.3027 -0.1847 H 1 UNL1 0.1514 29 H -3.6642 -1.3311 -1.2745 H 1 UNL1 0.1634 30 H -1.9018 1.6436 1.3058 H 1 UNL1 0.1648 31 H -5.7920 -0.0504 -1.2864 H 1 UNL1 0.1556 32 H -4.0326 2.9204 1.2781 H 1 UNL1 0.1551 33 H -5.9744 2.0722 -0.0140 H 1 UNL1 0.1513 @BOND 1 31 19 1 2 29 17 1 3 19 17 ar 4 19 21 ar 5 17 14 ar 6 27 15 1 7 28 16 1 8 15 16 ar 9 15 11 ar 10 16 13 ar 11 24 11 1 12 11 4 ar 13 13 26 1 14 13 6 ar 15 4 6 ar 16 4 3 ar 17 6 9 ar 18 1 3 ar 19 1 7 ar 20 33 21 1 21 21 20 ar 22 3 5 ar 23 14 7 1 24 14 18 ar 25 9 23 1 26 9 8 ar 27 7 12 ar 28 5 8 ar 29 5 10 ar 30 8 22 1 31 12 10 ar 32 12 25 1 33 10 2 2 34 20 18 ar 35 20 32 1 36 18 30 1