@MOLECULE 2-(3-pyridinyl)-4h-3,1-benzoxazin-4-one 25 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1443 1.2401 -0.0014 O.2 1 UNL1 -0.4448 2 O 1.4164 2.7686 -0.0033 O.2 1 UNL1 -0.3836 3 N 0.2743 -1.0716 0.0021 N.ar 1 UNL1 -0.5042 4 N -4.1481 0.9076 0.0061 N.ar 1 UNL1 -0.3811 5 C 2.1540 0.4783 -0.0007 C.ar 1 UNL1 -0.2756 6 C 1.6509 -0.8374 0.0017 C.ar 1 UNL1 0.2548 7 C -0.5416 -0.0606 0.0006 C.ar 1 UNL1 0.4781 8 C -1.9971 -0.1719 0.0005 C.ar 1 UNL1 -0.1880 9 C 3.5357 0.7017 -0.0020 C.ar 1 UNL1 -0.0384 10 C 2.5361 -1.9300 0.0035 C.ar 1 UNL1 -0.1930 11 C 1.2184 1.5895 -0.0019 C.ar 1 UNL1 0.6121 12 C 4.4026 -0.3802 -0.0005 C.ar 1 UNL1 -0.2025 13 C 3.9008 -1.6904 0.0023 C.ar 1 UNL1 -0.0707 14 C -2.6120 -1.4295 -0.0060 C.ar 1 UNL1 -0.0073 15 C -2.8073 0.9808 0.0063 C.ar 1 UNL1 0.1211 16 C -4.0014 -1.5002 -0.0063 C.ar 1 UNL1 -0.2707 17 C -4.7343 -0.3058 -0.0001 C.ar 1 UNL1 0.0953 18 H 3.9160 1.7271 -0.0044 H 1 UNL1 0.1728 19 H 2.1322 -2.9423 0.0058 H 1 UNL1 0.1809 20 H 5.4793 -0.2183 -0.0014 H 1 UNL1 0.1631 21 H 4.5990 -2.5293 0.0035 H 1 UNL1 0.1547 22 H -1.9997 -2.3380 -0.0109 H 1 UNL1 0.1842 23 H -2.3772 1.9954 0.0112 H 1 UNL1 0.1998 24 H -4.5107 -2.4595 -0.0112 H 1 UNL1 0.1713 25 H -5.8316 -0.3011 0.0000 H 1 UNL1 0.1718 @BOND 1 24 16 1 2 22 14 1 3 16 14 ar 4 16 17 ar 5 14 8 ar 6 18 9 1 7 2 11 2 8 9 5 ar 9 9 12 ar 10 11 1 ar 11 11 5 ar 12 20 12 1 13 1 7 ar 14 5 6 ar 15 12 13 ar 16 17 25 1 17 17 4 ar 18 8 7 1 19 8 15 ar 20 7 3 ar 21 6 3 ar 22 6 10 ar 23 13 21 1 24 13 10 ar 25 10 19 1 26 4 15 ar 27 15 23 1