@MOLECULE n-desmethyldanofloxacin 43 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 1.8923 -3.0577 0.2016 F 1 UNL1 -0.1738 2 O -2.9360 -2.4056 -0.6414 O.2 1 UNL1 -0.4250 3 O -5.3416 0.3099 -1.2536 O.co2 1 UNL1 -0.7010 4 O -5.5712 -0.7468 0.7233 O.co2 1 UNL1 -0.6674 5 N 4.3154 0.8572 -1.5572 N.4 1 UNL1 -0.2081 6 N 3.0323 -0.5573 0.6699 N.pl3 1 UNL1 -0.3996 7 N -1.5072 1.2389 0.4888 N.ar 1 UNL1 -0.3348 8 C 5.0115 -0.2011 -0.6503 C.3 1 UNL1 -0.0230 9 C 3.5672 0.8194 0.7570 C.3 1 UNL1 0.0898 10 C 5.1053 0.5591 0.6865 C.3 1 UNL1 -0.3311 11 C 3.3590 1.5859 -0.6009 C.3 1 UNL1 -0.2357 12 C 3.9175 -1.2559 -0.3222 C.3 1 UNL1 -0.1285 13 C -1.0382 2.5806 0.7479 C.3 1 UNL1 0.0337 14 C 1.6295 -0.7215 0.4796 C.ar 1 UNL1 0.1643 15 C -1.6206 3.7249 -0.0603 C.3 1 UNL1 -0.2875 16 C -0.1943 3.2999 -0.3023 C.3 1 UNL1 -0.3794 17 C -0.6354 0.1846 0.3951 C.ar 1 UNL1 0.2882 18 C 0.7556 0.3598 0.5968 C.ar 1 UNL1 -0.4306 19 C 1.0956 -1.9969 0.2371 C.ar 1 UNL1 -0.0185 20 C -1.1310 -1.1100 0.0787 C.ar 1 UNL1 -0.2561 21 C -2.9016 1.0407 0.3150 C.ar 1 UNL1 0.0276 22 C -0.2705 -2.1925 0.0379 C.ar 1 UNL1 -0.0228 23 C -2.5850 -1.3251 -0.2318 C.ar 1 UNL1 0.5049 24 C -3.4064 -0.1525 -0.0202 C.ar 1 UNL1 -0.2756 25 C -4.9810 -0.2326 -0.2144 C.2 1 UNL1 0.7573 26 H 5.9348 -0.5760 -1.1103 H 1 UNL1 0.1726 27 H 3.1903 1.3542 1.6470 H 1 UNL1 0.1918 28 H 5.7304 1.4567 0.6922 H 1 UNL1 0.1624 29 H 5.4599 -0.0727 1.5242 H 1 UNL1 0.2060 30 H 3.7919 0.4003 -2.3264 H 1 UNL1 0.3027 31 H 5.0029 1.5063 -1.9665 H 1 UNL1 0.2869 32 H 2.3092 1.5058 -0.9650 H 1 UNL1 0.2100 33 H 3.6151 2.6555 -0.5204 H 1 UNL1 0.1748 34 H 3.3850 -1.6264 -1.2191 H 1 UNL1 0.1641 35 H 4.3619 -2.1456 0.1845 H 1 UNL1 0.1963 36 H -0.8067 2.7377 1.8136 H 1 UNL1 0.1650 37 H -1.8373 4.6700 0.4302 H 1 UNL1 0.1619 38 H -2.3748 3.5205 -0.8265 H 1 UNL1 0.1939 39 H 0.0467 2.7932 -1.2317 H 1 UNL1 0.1585 40 H 0.6207 3.9385 0.0111 H 1 UNL1 0.1409 41 H 1.1120 1.3348 0.8961 H 1 UNL1 0.1560 42 H -3.5201 1.9280 0.4782 H 1 UNL1 0.1804 43 H -0.6745 -3.1976 -0.1629 H 1 UNL1 0.2089 @BOND 1 30 5 1 2 31 5 1 3 5 8 1 4 5 11 1 5 3 25 ar 6 39 16 1 7 34 12 1 8 26 8 1 9 32 11 1 10 38 15 1 11 8 12 1 12 8 10 1 13 2 23 2 14 11 33 1 15 11 9 1 16 12 35 1 17 12 6 1 18 16 15 1 19 16 40 1 20 16 13 1 21 23 24 ar 22 23 20 ar 23 25 24 1 24 25 4 ar 25 43 22 1 26 15 37 1 27 15 13 1 28 24 21 ar 29 22 20 ar 30 22 19 ar 31 20 17 ar 32 1 19 1 33 19 14 ar 34 21 42 1 35 21 7 ar 36 17 7 ar 37 17 18 ar 38 14 18 ar 39 14 6 1 40 7 13 1 41 18 41 1 42 6 9 1 43 10 28 1 44 10 9 1 45 10 29 1 46 13 36 1 47 9 27 1