@MOLECULE 1-ethyl-6,8-difluoro-7-[(3r)-3-methyl-1-piperazinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid 44 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 0.9460 1.8898 -0.0456 F 1 UNL1 -0.1662 2 F 1.7501 -2.6946 -0.3952 F 1 UNL1 -0.1836 3 O -3.0785 -2.4383 0.3684 O.2 1 UNL1 -0.4070 4 O -5.8445 0.7357 0.3859 O.co2 1 UNL1 -0.7460 5 O -5.7258 -1.4312 -0.1884 O.co2 1 UNL1 -0.6464 6 N 5.5373 0.4818 -0.3442 N.4 1 UNL1 -0.2041 7 N 2.7597 -0.0023 -0.1798 N.pl3 1 UNL1 -0.4137 8 N -1.9083 1.4295 -0.2614 N.ar 1 UNL1 -0.3229 9 C 4.8552 0.0658 0.9810 C.3 1 UNL1 0.0152 10 C 3.6525 -0.8433 0.6292 C.3 1 UNL1 -0.1263 11 C 4.5480 1.1778 -1.2698 C.3 1 UNL1 -0.1806 12 C 3.3322 0.2578 -1.5118 C.3 1 UNL1 -0.1126 13 C 5.8757 -0.6461 1.8420 C.3 1 UNL1 -0.5114 14 C 1.3795 -0.3760 -0.2060 C.ar 1 UNL1 0.0498 15 C 0.4505 0.6655 -0.1395 C.ar 1 UNL1 0.0211 16 C -0.9563 0.4486 -0.1448 C.ar 1 UNL1 0.1991 17 C 0.8951 -1.6904 -0.2559 C.ar 1 UNL1 0.0134 18 C -1.3680 -0.9124 -0.0689 C.ar 1 UNL1 -0.2212 19 C -0.4621 -1.9602 -0.1489 C.ar 1 UNL1 -0.0722 20 C -2.8238 -1.2855 0.1250 C.ar 1 UNL1 0.5021 21 C -1.6221 2.8713 -0.3223 C.3 1 UNL1 -0.0561 22 C -3.2766 1.0964 -0.1345 C.ar 1 UNL1 0.0622 23 C -3.7181 -0.1606 0.0214 C.ar 1 UNL1 -0.3159 24 C -1.4762 3.4749 1.0763 C.3 1 UNL1 -0.4685 25 C -5.2904 -0.3272 0.0900 C.2 1 UNL1 0.7514 26 H 4.4775 1.0067 1.4693 H 1 UNL1 0.1933 27 H 5.9111 -0.3675 -0.8118 H 1 UNL1 0.2870 28 H 6.3373 1.1080 -0.1407 H 1 UNL1 0.2838 29 H 3.9938 -1.7790 0.1392 H 1 UNL1 0.1454 30 H 3.1225 -1.1513 1.5661 H 1 UNL1 0.1984 31 H 5.0535 1.4424 -2.2210 H 1 UNL1 0.1654 32 H 4.2021 2.1241 -0.7839 H 1 UNL1 0.1994 33 H 2.5761 0.7917 -2.1417 H 1 UNL1 0.1964 34 H 3.6094 -0.6585 -2.0742 H 1 UNL1 0.1424 35 H 6.2602 -1.5745 1.3974 H 1 UNL1 0.1720 36 H 5.4196 -0.9512 2.8054 H 1 UNL1 0.2061 37 H 6.7338 -0.0183 2.1159 H 1 UNL1 0.1673 38 H -0.8368 -2.9965 -0.1248 H 1 UNL1 0.2143 39 H -0.7481 3.0824 -0.9668 H 1 UNL1 0.1335 40 H -2.4769 3.3659 -0.8545 H 1 UNL1 0.1604 41 H -3.9775 1.9476 -0.1778 H 1 UNL1 0.2033 42 H -2.4248 3.4086 1.6344 H 1 UNL1 0.1764 43 H -0.7227 2.9564 1.6789 H 1 UNL1 0.1531 44 H -1.1917 4.5296 1.0253 H 1 UNL1 0.1427 @BOND 1 31 11 1 2 33 12 1 3 34 12 1 4 12 11 1 5 12 7 1 6 11 32 1 7 11 6 1 8 39 21 1 9 40 21 1 10 27 6 1 11 2 17 1 12 6 28 1 13 6 9 1 14 21 8 1 15 21 24 1 16 8 16 ar 17 8 22 ar 18 17 14 ar 19 17 19 ar 20 14 7 1 21 14 15 ar 22 5 25 ar 23 7 10 1 24 41 22 1 25 19 38 1 26 19 18 ar 27 16 15 ar 28 16 18 ar 29 15 1 1 30 22 23 ar 31 18 20 ar 32 23 25 1 33 23 20 ar 34 25 4 ar 35 20 3 2 36 29 10 1 37 10 9 1 38 10 30 1 39 9 26 1 40 9 13 1 41 44 24 1 42 24 42 1 43 24 43 1 44 35 13 1 45 13 37 1 46 13 36 1