@MOLECULE 3-benzoyl-1-({[(2e)-2-[(oxoammonio)methylene]-1(2h)-pyridinyl]methoxy}methyl)pyridinium 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.2278 2.1705 0.5399 O.3 1 UNL1 -0.4681 2 O 2.8904 2.2683 1.0383 O.2 1 UNL1 -0.4825 3 O -0.7216 -2.5091 2.5506 O.3 1 UNL1 -0.4904 4 N -1.0108 1.7280 -0.2003 N.pl3 1 UNL1 -0.4465 5 N -3.2728 -0.1610 0.4458 N.pl3 1 UNL1 -0.4830 6 N -1.4552 -2.0357 1.6608 N.4 1 UNL1 0.2939 7 C -2.0228 2.7372 0.0901 C.3 1 UNL1 0.1578 8 C -3.1628 1.0000 1.3241 C.3 1 UNL1 0.1573 9 C 1.3082 1.1386 -0.2509 C.2 1 UNL1 -0.3719 10 C 0.2710 1.8983 0.2362 C.2 1 UNL1 0.1983 11 C -2.0241 -0.5935 -0.2302 C.3 1 UNL1 0.2180 12 C -1.3758 0.6040 -1.0783 C.3 1 UNL1 0.0699 13 C 1.0699 0.2860 -1.3867 C.2 1 UNL1 -0.0346 14 C 2.6346 1.3126 0.3346 C.2 1 UNL1 0.4960 15 C -4.4915 -0.3128 -0.2225 C.2 1 UNL1 0.1079 16 C -0.1852 0.0824 -1.8245 C.2 1 UNL1 -0.2815 17 C 3.6703 0.2812 0.0647 C.ar 1 UNL1 -0.1304 18 C -2.2912 -1.7035 -1.2182 C.2 1 UNL1 -0.2840 19 C -4.6541 -1.2074 -1.2271 C.2 1 UNL1 -0.3338 20 C -3.5195 -1.9678 -1.6908 C.2 1 UNL1 -0.0610 21 C -1.0782 -1.0925 0.8306 C.3 1 UNL1 -0.3209 22 C 3.4057 -1.0647 0.3169 C.ar 1 UNL1 -0.1118 23 C 4.9205 0.6840 -0.4020 C.ar 1 UNL1 -0.1043 24 C 4.4015 -2.0134 0.0964 C.ar 1 UNL1 -0.1585 25 C 5.9090 -0.2702 -0.6342 C.ar 1 UNL1 -0.1651 26 C 5.6496 -1.6165 -0.3823 C.ar 1 UNL1 -0.1303 27 H -1.6640 3.4476 0.8693 H 1 UNL1 0.1402 28 H -2.3477 3.2745 -0.8329 H 1 UNL1 0.1506 29 H -4.0661 1.0919 1.9703 H 1 UNL1 0.1510 30 H -2.2364 0.9478 1.9341 H 1 UNL1 0.1514 31 H 0.4493 2.6825 0.9923 H 1 UNL1 0.1802 32 H -2.1734 0.9491 -1.7906 H 1 UNL1 0.1543 33 H 1.9370 -0.1363 -1.8977 H 1 UNL1 0.1614 34 H -5.3236 0.2815 0.1726 H 1 UNL1 0.1579 35 H -0.4097 -0.4743 -2.7270 H 1 UNL1 0.1631 36 H -1.4068 -2.2507 -1.5327 H 1 UNL1 0.1733 37 H -5.6191 -1.3773 -1.6875 H 1 UNL1 0.1662 38 H -3.7018 -2.7554 -2.4215 H 1 UNL1 0.1533 39 H -0.0691 -0.6835 0.8657 H 1 UNL1 0.2164 40 H 2.4284 -1.3713 0.6929 H 1 UNL1 0.1649 41 H 5.1216 1.7417 -0.5732 H 1 UNL1 0.1608 42 H 4.2051 -3.0638 0.3006 H 1 UNL1 0.1531 43 H 6.8843 0.0370 -1.0047 H 1 UNL1 0.1498 44 H 6.4255 -2.3595 -0.5557 H 1 UNL1 0.1456 45 H -2.3902 -2.4357 1.6398 H 1 UNL1 0.2661 @BOND 1 35 16 1 2 38 20 1 3 33 13 1 4 16 13 2 5 16 12 1 6 32 12 1 7 20 19 1 8 20 18 2 9 37 19 1 10 36 18 1 11 13 9 1 12 19 15 2 13 18 11 1 14 12 11 1 15 12 4 1 16 43 25 1 17 28 7 1 18 25 23 ar 19 25 26 ar 20 41 23 1 21 44 26 1 22 23 17 ar 23 26 24 ar 24 9 10 2 25 9 14 1 26 11 5 1 27 11 21 1 28 15 34 1 29 15 5 1 30 4 7 1 31 4 10 1 32 17 22 ar 33 17 14 1 34 7 1 1 35 7 27 1 36 24 42 1 37 24 22 ar 38 10 31 1 39 22 40 1 40 14 2 2 41 5 8 1 42 1 8 1 43 21 39 1 44 21 6 1 45 8 30 1 46 8 29 1 47 45 6 1 48 6 3 1