@MOLECULE sitafloxacin 46 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL 0.9544 1.7455 0.9206 Cl 1 UNL1 -0.1233 2 F -0.6216 2.3289 -1.6520 F 1 UNL1 -0.1773 3 F 1.6084 -2.9011 -0.7892 F 1 UNL1 -0.1683 4 O -3.3075 -2.5599 -0.8835 O.2 1 UNL1 -0.4084 5 O -6.1050 -0.0385 -0.1801 O.co2 1 UNL1 -0.7036 6 O -5.6454 -1.7091 1.2613 O.co2 1 UNL1 -0.6657 7 N 2.5867 -0.3050 -0.0276 N.pl3 1 UNL1 -0.4607 8 N 4.3397 1.7517 -0.3858 N.4 1 UNL1 -0.2558 9 N -2.0342 1.0246 0.5593 N.ar 1 UNL1 -0.3233 10 C 4.8937 -0.5306 0.4047 C.3 1 UNL1 -0.0906 11 C 6.0326 -0.2356 1.3515 C.3 1 UNL1 -0.3316 12 C 6.0850 -1.4562 0.4720 C.3 1 UNL1 -0.2860 13 C 4.6343 0.3079 -0.8451 C.3 1 UNL1 -0.0082 14 C 3.5174 -0.9891 0.9074 C.3 1 UNL1 -0.0890 15 C 3.2734 -0.2547 -1.3422 C.3 1 UNL1 -0.1272 16 C 1.2197 -0.7056 -0.0506 C.ar 1 UNL1 0.0921 17 C -1.7851 2.4458 0.5057 C.3 1 UNL1 -0.0131 18 C -1.0738 3.1232 -0.6740 C.3 1 UNL1 0.0048 19 C -2.5624 3.2587 -0.5295 C.3 1 UNL1 -0.3515 20 C 0.2980 0.2761 0.3155 C.ar 1 UNL1 -0.1163 21 C -1.0957 0.0755 0.2274 C.ar 1 UNL1 0.2380 22 C 0.7444 -1.9594 -0.4396 C.ar 1 UNL1 0.0319 23 C -1.5237 -1.2267 -0.1700 C.ar 1 UNL1 -0.2100 24 C -0.6221 -2.2286 -0.4843 C.ar 1 UNL1 -0.0608 25 C -3.4130 0.6710 0.6140 C.ar 1 UNL1 0.0362 26 C -2.9945 -1.5487 -0.3065 C.ar 1 UNL1 0.5067 27 C -3.8571 -0.5373 0.2557 C.ar 1 UNL1 -0.2837 28 C -5.4078 -0.8199 0.4587 C.2 1 UNL1 0.7582 29 H 5.8772 -0.3538 2.4263 H 1 UNL1 0.1847 30 H 6.7207 0.5843 1.1754 H 1 UNL1 0.1531 31 H 6.7941 -1.5108 -0.3509 H 1 UNL1 0.1669 32 H 5.9671 -2.4505 0.9093 H 1 UNL1 0.1857 33 H 5.4492 0.3066 -1.5915 H 1 UNL1 0.1679 34 H 3.4313 -2.0951 0.9124 H 1 UNL1 0.1649 35 H 3.2906 -0.6399 1.9379 H 1 UNL1 0.1703 36 H 2.7144 0.3982 -2.0412 H 1 UNL1 0.1741 37 H 3.4076 -1.2328 -1.8512 H 1 UNL1 0.1759 38 H 4.2298 2.3838 -1.1868 H 1 UNL1 0.2878 39 H 5.0760 2.0989 0.2373 H 1 UNL1 0.2838 40 H 3.4234 1.7221 0.1498 H 1 UNL1 0.3499 41 H -1.6295 2.8663 1.5135 H 1 UNL1 0.1774 42 H -0.4003 3.9725 -0.5041 H 1 UNL1 0.1509 43 H -3.2368 2.7343 -1.2188 H 1 UNL1 0.2138 44 H -3.0051 4.2114 -0.2525 H 1 UNL1 0.1749 45 H -0.9982 -3.2200 -0.7870 H 1 UNL1 0.2178 46 H -4.0695 1.4624 0.9937 H 1 UNL1 0.1867 @BOND 1 36 15 1 2 37 15 1 3 2 18 1 4 33 13 1 5 15 13 1 6 15 7 1 7 43 19 1 8 38 8 1 9 4 26 2 10 13 8 1 11 13 10 1 12 3 22 1 13 45 24 1 14 18 19 1 15 18 42 1 16 18 17 1 17 19 44 1 18 19 17 1 19 24 22 ar 20 24 23 ar 21 22 16 ar 22 8 40 1 23 8 39 1 24 31 12 1 25 26 23 ar 26 26 27 ar 27 5 28 ar 28 23 21 ar 29 16 7 1 30 16 20 ar 31 7 14 1 32 21 20 ar 33 21 9 ar 34 27 28 1 35 27 25 ar 36 20 1 1 37 10 12 1 38 10 14 1 39 10 11 1 40 28 6 ar 41 12 32 1 42 12 11 1 43 17 9 1 44 17 41 1 45 9 25 ar 46 25 46 1 47 14 34 1 48 14 35 1 49 30 11 1 50 11 29 1