@MOLECULE trovafloxacin 45 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.6024 -0.2455 -0.3923 C.3 1 UNL1 -0.2026 2 C 4.8700 -1.7323 -0.1873 C.3 1 UNL1 -0.2739 3 C 5.0220 -0.7475 0.9815 C.3 1 UNL1 0.0361 4 C -0.8571 -2.9297 -0.2172 C.ar 1 UNL1 0.0139 5 C -0.6278 2.5779 -1.4645 C.ar 1 UNL1 -0.0630 6 C 0.6249 3.5424 0.8821 C.ar 1 UNL1 -0.2904 7 C 0.1564 3.7255 -1.5215 C.ar 1 UNL1 -0.2482 8 H 6.6152 -0.9088 2.2688 H 1 UNL1 0.2661 9 H 7.0385 -0.3419 0.7788 H 1 UNL1 0.2579 10 C -0.8026 1.9103 -0.2476 C.ar 1 UNL1 0.0405 11 C 1.1992 -1.6026 -0.3886 C.ar 1 UNL1 0.4057 12 C -0.1700 2.4007 0.9080 C.ar 1 UNL1 0.2315 13 C 0.5145 -2.8657 -0.3198 C.ar 1 UNL1 -0.0724 14 C 0.7678 4.1783 -0.3510 C.ar 1 UNL1 0.2495 15 O -3.6934 -2.7777 -0.1346 O.2 1 UNL1 -0.4352 16 O -5.7618 0.7041 -0.0010 O.2 1 UNL1 -0.5558 17 C 3.1143 -0.0620 -0.6192 C.3 1 UNL1 -0.0501 18 C 3.5497 -2.4743 -0.2944 C.3 1 UNL1 -0.0444 19 O -5.6548 -1.3229 0.9177 O.3 1 UNL1 -0.4876 20 C -5.0974 -0.2669 0.2874 C.2 1 UNL1 0.6767 21 C -3.0627 -1.7496 -0.0719 C.ar 1 UNL1 0.5295 22 C -3.6617 -0.4173 0.0700 C.ar 1 UNL1 -0.3929 23 H -6.6346 -1.2186 1.0373 H 1 UNL1 0.3423 24 C -0.8749 -0.5305 -0.2397 C.ar 1 UNL1 0.4235 25 C -1.5952 -1.7356 -0.1733 C.ar 1 UNL1 -0.3517 26 N 6.3166 -0.3608 1.4781 N.3 1 UNL1 -0.6236 27 C -2.9204 0.7272 -0.0146 C.ar 1 UNL1 0.1911 28 F -0.3366 1.7611 2.0494 F 1 UNL1 -0.1317 29 F 1.2086 -3.9909 -0.3788 F 1 UNL1 -0.1417 30 F 1.5215 5.2628 -0.4119 F 1 UNL1 -0.1586 31 N -1.5583 0.6983 -0.2025 N.ar 1 UNL1 -0.3082 32 N 2.5337 -1.4330 -0.5832 N.pl3 1 UNL1 -0.3920 33 N 0.4709 -0.4464 -0.3405 N.ar 1 UNL1 -0.5706 34 H 5.2572 0.3989 -0.9705 H 1 UNL1 0.1733 35 H 5.7332 -2.2338 -0.6068 H 1 UNL1 0.1696 36 H -3.3829 1.7288 0.0557 H 1 UNL1 0.1940 37 H -1.3940 -3.8881 -0.1712 H 1 UNL1 0.2034 38 H -1.0986 2.1855 -2.3704 H 1 UNL1 0.1814 39 H 1.1172 3.9155 1.7811 H 1 UNL1 0.2014 40 H 0.2964 4.2516 -2.4658 H 1 UNL1 0.1847 41 H 2.6464 0.5936 0.1510 H 1 UNL1 0.1684 42 H 2.8882 0.3909 -1.6101 H 1 UNL1 0.1610 43 H 3.5683 -3.2060 -1.1348 H 1 UNL1 0.1639 44 H 3.3152 -3.0208 0.6454 H 1 UNL1 0.1548 45 H 4.2717 -0.7665 1.7887 H 1 UNL1 0.1743 @BOND 1 40 7 1 2 38 5 1 3 42 17 1 4 7 5 ar 5 7 14 ar 6 5 10 ar 7 43 18 1 8 34 1 1 9 17 32 1 10 17 1 1 11 17 41 1 12 35 2 1 13 32 11 1 14 32 18 1 15 30 14 1 16 1 2 1 17 1 3 1 18 11 33 ar 19 11 13 ar 20 29 13 1 21 14 6 ar 22 33 24 ar 23 13 4 ar 24 18 2 1 25 18 44 1 26 10 31 1 27 10 12 ar 28 24 31 ar 29 24 25 ar 30 4 25 ar 31 4 37 1 32 31 27 ar 33 2 3 1 34 25 21 ar 35 15 21 2 36 21 22 ar 37 27 36 1 38 27 22 ar 39 16 20 2 40 22 20 1 41 20 19 1 42 9 26 1 43 6 12 ar 44 6 39 1 45 12 28 1 46 19 23 1 47 3 26 1 48 3 45 1 49 26 8 1