@MOLECULE 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfo-1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid 46 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -6.0577 -0.3473 -0.1843 S.3 1 UNL1 2.5080 2 F -0.4102 2.9428 0.4681 F 1 UNL1 -0.1448 3 O 4.5132 2.3224 0.4698 O.2 1 UNL1 -0.4258 4 O -6.4391 0.6231 1.1018 O.3 1 UNL1 -0.8533 5 O -6.3402 -1.7055 0.1743 O.3 1 UNL1 -0.8624 6 O -6.6524 0.2898 -1.3266 O.3 1 UNL1 -0.8920 7 O 6.8148 1.3683 -0.3462 O.3 1 UNL1 -0.4821 8 O 7.0711 -0.8377 -0.1858 O.2 1 UNL1 -0.5682 9 N 2.9379 -1.3585 -0.2866 N.ar 1 UNL1 -0.3138 10 N -1.5980 0.4853 0.1186 N.pl3 1 UNL1 -0.4099 11 N -4.3476 -0.1311 -0.2172 N.3 1 UNL1 -0.7215 12 C 2.4115 -2.6994 -0.4623 C.3 1 UNL1 -0.0028 13 C 3.0410 -3.8453 0.3117 C.3 1 UNL1 -0.3129 14 C 1.6675 -3.3599 0.6885 C.3 1 UNL1 -0.3183 15 C 2.0635 -0.2694 -0.1078 C.ar 1 UNL1 0.2389 16 C 4.2925 -1.1702 -0.3154 C.ar 1 UNL1 0.1884 17 C 2.6055 1.0059 0.1146 C.ar 1 UNL1 -0.2339 18 C -2.3654 1.0797 -1.0015 C.3 1 UNL1 -0.0960 19 C -2.0971 -0.8731 0.4265 C.3 1 UNL1 -0.1092 20 C -0.1959 0.6258 0.0286 C.ar 1 UNL1 0.1959 21 C 0.6701 -0.4518 -0.1655 C.ar 1 UNL1 -0.3508 22 C -3.8422 1.2161 -0.5486 C.3 1 UNL1 -0.0822 23 C -3.5747 -0.7394 0.8829 C.3 1 UNL1 -0.0791 24 C 4.8712 0.0572 -0.1232 C.ar 1 UNL1 -0.4152 25 C 4.0701 1.2380 0.1753 C.ar 1 UNL1 0.5113 26 C 0.3803 1.9024 0.2556 C.ar 1 UNL1 0.0600 27 C 1.7480 2.0972 0.2956 C.ar 1 UNL1 -0.0664 28 C 6.3243 0.1184 -0.2045 C.2 1 UNL1 0.6775 29 H 2.0684 -2.8677 -1.4962 H 1 UNL1 0.1760 30 H 3.8769 -3.6648 0.9878 H 1 UNL1 0.1783 31 H 3.1683 -4.8092 -0.1775 H 1 UNL1 0.1695 32 H 0.7929 -3.9712 0.4807 H 1 UNL1 0.1658 33 H 1.5281 -2.8182 1.6243 H 1 UNL1 0.1785 34 H 4.9143 -2.0660 -0.5085 H 1 UNL1 0.1941 35 H -2.3058 0.4492 -1.9171 H 1 UNL1 0.1385 36 H -1.9645 2.0786 -1.2671 H 1 UNL1 0.1526 37 H -1.4983 -1.3055 1.2567 H 1 UNL1 0.1435 38 H -2.0336 -1.5626 -0.4430 H 1 UNL1 0.1349 39 H 0.2621 -1.4358 -0.3782 H 1 UNL1 0.1748 40 H -3.8997 1.9143 0.3193 H 1 UNL1 0.1480 41 H -4.4382 1.6544 -1.3830 H 1 UNL1 0.1598 42 H -3.9725 -1.7546 1.1179 H 1 UNL1 0.1599 43 H -3.6197 -0.1299 1.8160 H 1 UNL1 0.1469 44 H 2.1821 3.0904 0.4808 H 1 UNL1 0.2057 45 H -7.2638 1.1222 1.0599 H 1 UNL1 0.3924 46 H 7.8076 1.3795 -0.3797 H 1 UNL1 0.3412 @BOND 1 35 18 1 2 29 12 1 3 41 22 1 4 6 1 1 5 36 18 1 6 18 22 1 7 18 10 1 8 22 11 1 9 22 40 1 10 34 16 1 11 12 9 1 12 12 13 1 13 12 14 1 14 38 19 1 15 46 7 1 16 39 21 1 17 7 28 1 18 16 9 ar 19 16 24 ar 20 9 15 ar 21 11 1 1 22 11 23 1 23 28 8 2 24 28 24 1 25 1 5 1 26 1 4 1 27 31 13 1 28 21 15 ar 29 21 20 ar 30 24 25 ar 31 15 17 ar 32 20 10 1 33 20 26 ar 34 17 25 ar 35 17 27 ar 36 10 19 1 37 25 3 2 38 26 27 ar 39 26 2 1 40 27 44 1 41 13 14 1 42 13 30 1 43 19 23 1 44 19 37 1 45 32 14 1 46 14 33 1 47 23 42 1 48 23 43 1 49 45 4 1