@MOLECULE orbifloxacin 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 0.4713 2.3322 -0.3412 F 1 UNL1 -0.1418 2 F 2.1036 -2.0034 0.4295 F 1 UNL1 -0.1801 3 F -0.3648 -2.9246 0.5384 F 1 UNL1 -0.0920 4 O -2.8194 -2.4970 0.7398 O.2 1 UNL1 -0.3979 5 O -5.2835 -1.6971 -1.4396 O.co2 1 UNL1 -0.6735 6 O -5.9873 -0.6109 0.4067 O.co2 1 UNL1 -0.6897 7 N 5.2891 -0.2737 -0.3179 N.4 1 UNL1 -0.2209 8 N -2.1965 1.3887 -0.2511 N.ar 1 UNL1 -0.2865 9 N 2.6220 0.8602 0.0096 N.pl3 1 UNL1 -0.4131 10 C -2.1117 2.8344 -0.2667 C.3 1 UNL1 0.0133 11 C -3.1158 3.6170 0.5669 C.3 1 UNL1 -0.3059 12 C -1.6729 3.5732 0.9898 C.3 1 UNL1 -0.3338 13 C 4.6143 -0.3659 1.0569 C.3 1 UNL1 -0.0319 14 C 4.2582 -0.3816 -1.4511 C.3 1 UNL1 -0.0315 15 C 3.5020 0.7123 1.1605 C.3 1 UNL1 -0.1043 16 C 3.2712 0.7989 -1.2940 C.3 1 UNL1 -0.1094 17 C -1.1129 0.5855 -0.0498 C.ar 1 UNL1 0.2270 18 C 1.3419 0.2210 0.0747 C.ar 1 UNL1 0.0922 19 C 5.6699 -0.1473 2.1273 C.3 1 UNL1 -0.5028 20 C 4.9859 -0.3271 -2.7798 C.3 1 UNL1 -0.5023 21 C 0.2393 1.0530 -0.0968 C.ar 1 UNL1 0.0118 22 C -3.4895 0.8183 -0.3884 C.ar 1 UNL1 0.0148 23 C -1.3016 -0.8031 0.1832 C.ar 1 UNL1 -0.3074 24 C 1.1052 -1.1466 0.2841 C.ar 1 UNL1 -0.0955 25 C -0.2003 -1.6346 0.3387 C.ar 1 UNL1 0.2682 26 C -3.7152 -0.4823 -0.1694 C.ar 1 UNL1 -0.2610 27 C -2.6835 -1.3900 0.2853 C.ar 1 UNL1 0.5099 28 C -5.1873 -1.0232 -0.4240 C.2 1 UNL1 0.7547 29 H -1.8214 3.2204 -1.2554 H 1 UNL1 0.1665 30 H -3.5456 4.5293 0.1634 H 1 UNL1 0.1613 31 H -3.8645 3.0831 1.1590 H 1 UNL1 0.1924 32 H -1.3917 3.0083 1.8766 H 1 UNL1 0.1714 33 H -1.0454 4.4537 0.9001 H 1 UNL1 0.1545 34 H 4.1905 -1.3980 1.1523 H 1 UNL1 0.1943 35 H 3.7196 -1.3605 -1.3375 H 1 UNL1 0.1992 36 H 5.7888 0.6340 -0.3959 H 1 UNL1 0.2864 37 H 5.9961 -1.0275 -0.4113 H 1 UNL1 0.2878 38 H 2.8849 0.5031 2.0735 H 1 UNL1 0.1952 39 H 3.9668 1.7153 1.3359 H 1 UNL1 0.1587 40 H 3.7913 1.7729 -1.4604 H 1 UNL1 0.1559 41 H 2.4900 0.7386 -2.0968 H 1 UNL1 0.1979 42 H 6.1326 0.8478 2.0952 H 1 UNL1 0.1676 43 H 5.2181 -0.2350 3.1350 H 1 UNL1 0.2033 44 H 6.4730 -0.8962 2.1052 H 1 UNL1 0.1690 45 H 5.5303 0.6111 -2.9478 H 1 UNL1 0.1666 46 H 5.6883 -1.1596 -2.9253 H 1 UNL1 0.1702 47 H 4.2646 -0.4091 -3.6180 H 1 UNL1 0.2056 48 H -4.2721 1.5207 -0.6929 H 1 UNL1 0.1852 @BOND 1 47 20 1 2 45 20 1 3 46 20 1 4 20 14 1 5 41 16 1 6 40 16 1 7 14 35 1 8 14 16 1 9 14 7 1 10 5 28 ar 11 16 9 1 12 29 10 1 13 48 22 1 14 28 26 1 15 28 6 ar 16 37 7 1 17 36 7 1 18 22 8 ar 19 22 26 ar 20 1 21 1 21 7 13 1 22 10 8 1 23 10 11 1 24 10 12 1 25 8 17 ar 26 26 27 ar 27 21 17 ar 28 21 18 ar 29 17 23 ar 30 9 18 1 31 9 15 1 32 18 24 ar 33 30 11 1 34 23 27 ar 35 23 25 ar 36 24 25 ar 37 24 2 1 38 27 4 2 39 25 3 1 40 11 12 1 41 11 31 1 42 33 12 1 43 12 32 1 44 13 34 1 45 13 15 1 46 13 19 1 47 15 39 1 48 15 38 1 49 42 19 1 50 44 19 1 51 19 43 1