@MOLECULE marbofloxacin 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F -1.6559 2.8237 -0.2009 F 1 UNL1 -0.1895 2 O -0.8987 -1.8002 0.2429 O.3 1 UNL1 -0.3619 3 O 3.3262 2.4290 -0.0879 O.2 1 UNL1 -0.4092 4 O 5.9027 0.4863 1.0085 O.co2 1 UNL1 -0.6717 5 O 5.7145 -0.0370 -1.1749 O.co2 1 UNL1 -0.6980 6 N -5.5423 0.1288 -0.0537 N.4 1 UNL1 -0.0753 7 N -2.7068 0.1727 0.0079 N.pl3 1 UNL1 -0.3875 8 N 1.8614 -1.3453 0.4566 N.ar 1 UNL1 -0.2155 9 N 1.3808 -2.6398 0.1413 N.pl3 1 UNL1 -0.2223 10 C -4.7063 -0.2833 -1.2582 C.3 1 UNL1 -0.1822 11 C -4.7639 -0.1322 1.2287 C.3 1 UNL1 -0.1837 12 C -3.3915 0.5261 -1.2487 C.3 1 UNL1 -0.1224 13 C -3.4464 0.6702 1.1826 C.3 1 UNL1 -0.1229 14 C -1.3181 0.5118 0.0286 C.ar 1 UNL1 -0.0447 15 C -6.8352 -0.6285 -0.0369 C.3 1 UNL1 -0.3531 16 C -0.4090 -0.5333 0.1729 C.ar 1 UNL1 0.1713 17 C 0.9906 -0.2773 0.1943 C.ar 1 UNL1 0.0489 18 C -0.7949 1.8211 -0.0795 C.ar 1 UNL1 0.0898 19 C 1.4593 1.0303 0.0641 C.ar 1 UNL1 -0.1456 20 C 0.5584 2.0933 -0.0630 C.ar 1 UNL1 -0.1377 21 C 0.0444 -2.7679 0.7415 C.3 1 UNL1 0.0742 22 C 3.2582 -1.1454 0.2549 C.ar 1 UNL1 0.0533 23 C 2.9488 1.2891 0.0209 C.ar 1 UNL1 0.5016 24 C 3.7536 0.0888 0.1023 C.ar 1 UNL1 -0.2947 25 C 1.3586 -2.9013 -1.3231 C.3 1 UNL1 -0.3224 26 C 5.3322 0.2185 -0.0382 C.2 1 UNL1 0.7582 27 H -5.7387 1.1587 -0.1210 H 1 UNL1 0.2940 28 H -5.2801 -0.1119 -2.1909 H 1 UNL1 0.1639 29 H -4.4704 -1.3730 -1.1914 H 1 UNL1 0.1959 30 H -4.5298 -1.2219 1.3044 H 1 UNL1 0.1961 31 H -5.3785 0.1499 2.1068 H 1 UNL1 0.1633 32 H -3.5834 1.6100 -1.3911 H 1 UNL1 0.1451 33 H -2.7466 0.2088 -2.1078 H 1 UNL1 0.1949 34 H -2.8411 0.4538 2.1004 H 1 UNL1 0.1959 35 H -3.6342 1.7640 1.1880 H 1 UNL1 0.1439 36 H -7.4597 -0.3345 0.8270 H 1 UNL1 0.1847 37 H -7.4201 -0.4407 -0.9564 H 1 UNL1 0.1850 38 H -6.6622 -1.7198 0.0321 H 1 UNL1 0.1928 39 H 0.9504 3.1157 -0.1529 H 1 UNL1 0.2153 40 H -0.4286 -3.7301 0.4680 H 1 UNL1 0.1458 41 H 0.1092 -2.6428 1.8443 H 1 UNL1 0.1588 42 H 3.8648 -2.0543 0.3164 H 1 UNL1 0.1898 43 H 2.3599 -2.6826 -1.7473 H 1 UNL1 0.1908 44 H 0.6136 -2.3164 -1.8798 H 1 UNL1 0.1360 45 H 1.1626 -3.9734 -1.4766 H 1 UNL1 0.1511 @BOND 1 28 10 1 2 33 12 1 3 44 25 1 4 43 25 1 5 45 25 1 6 32 12 1 7 25 9 1 8 10 12 1 9 10 29 1 10 10 6 1 11 12 7 1 12 5 26 ar 13 37 15 1 14 1 18 1 15 39 20 1 16 27 6 1 17 3 23 2 18 18 20 ar 19 18 14 ar 20 20 19 ar 21 6 15 1 22 6 11 1 23 26 24 1 24 26 4 ar 25 15 38 1 26 15 36 1 27 7 14 1 28 7 13 1 29 23 19 ar 30 23 24 ar 31 14 16 ar 32 19 17 ar 33 24 22 ar 34 9 8 1 35 9 21 1 36 16 17 ar 37 16 2 1 38 17 8 ar 39 2 21 1 40 22 42 1 41 22 8 ar 42 40 21 1 43 21 41 1 44 13 35 1 45 13 11 1 46 13 34 1 47 11 30 1 48 11 31 1