@MOLECULE 7-[(1S,3R)-3-(1-amino-1-methyl-ethyl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-5H-isothiazolo[5,4-b]quinoline-3a,4a,5,6,7,8,8a,9a-octaide-3,4-dione 55 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.4338 -1.4979 0.9229 S.2 1 UNL1 0.3636 2 F -1.9377 2.6718 -1.6463 F 1 UNL1 -0.1499 3 O -0.7591 -1.7431 -0.2438 O.3 1 UNL1 -0.3346 4 O 2.8175 3.0446 -0.3204 O.2 1 UNL1 -0.4203 5 O 5.3798 2.1814 1.0431 O.2 1 UNL1 -0.4380 6 N -2.7550 0.0845 -1.3793 N.pl3 1 UNL1 -0.3785 7 N 1.8906 -0.9454 -0.0692 N.ar 1 UNL1 -0.2968 8 N -3.6646 0.0938 2.1129 N.3 1 UNL1 -0.6892 9 N 5.4156 -0.0710 1.2137 N.ar 1 UNL1 -0.7406 10 C 1.7574 -2.3372 -0.4632 C.3 1 UNL1 0.0196 11 C -4.8290 -0.1453 -0.0759 C.3 1 UNL1 -0.1666 12 C 2.6655 -2.8896 -1.5543 C.3 1 UNL1 -0.3397 13 C 1.2041 -2.6793 -1.8371 C.3 1 UNL1 -0.2902 14 C -3.8968 0.8524 -0.8198 C.3 1 UNL1 -0.0994 15 C -4.2241 -1.5390 -0.3402 C.3 1 UNL1 -0.3059 16 C -4.9803 0.1767 1.4374 C.3 1 UNL1 0.2505 17 C -3.1894 -1.3246 -1.4600 C.3 1 UNL1 -0.0897 18 C 0.8760 -0.0104 -0.3754 C.ar 1 UNL1 0.1796 19 C -1.4727 0.4446 -0.9712 C.ar 1 UNL1 0.1572 20 C -0.4701 -0.4269 -0.5105 C.ar 1 UNL1 -0.0036 21 C 3.1093 -0.4686 0.3104 C.ar 1 UNL1 0.1623 22 C -5.6137 1.5780 1.5987 C.3 1 UNL1 -0.5162 23 C -5.9073 -0.8594 2.1007 C.3 1 UNL1 -0.4655 24 C 1.1939 1.3505 -0.4839 C.ar 1 UNL1 -0.2318 25 C -1.0641 1.7986 -1.1655 C.ar 1 UNL1 0.0501 26 C 3.4527 0.8623 0.3377 C.ar 1 UNL1 -0.4317 27 C 0.2081 2.2552 -0.8917 C.ar 1 UNL1 -0.0804 28 C 2.5469 1.8788 -0.1658 C.ar 1 UNL1 0.5193 29 C 4.7857 1.1515 0.8678 C.ar 1 UNL1 0.6313 30 C -0.9984 -1.9742 1.1479 C.3 1 UNL1 -0.2169 31 H 1.4784 -2.9700 0.3938 H 1 UNL1 0.1751 32 H -5.8440 -0.0938 -0.5309 H 1 UNL1 0.1457 33 H 3.3979 -2.2469 -2.0421 H 1 UNL1 0.1791 34 H 3.0681 -3.8939 -1.4526 H 1 UNL1 0.1652 35 H 0.5263 -3.5235 -1.9361 H 1 UNL1 0.1656 36 H 0.8898 -1.8807 -2.5097 H 1 UNL1 0.1788 37 H -3.5737 1.6756 -0.1569 H 1 UNL1 0.1446 38 H -4.4301 1.3152 -1.6806 H 1 UNL1 0.1569 39 H -3.7399 -1.9415 0.5699 H 1 UNL1 0.1678 40 H -4.9928 -2.2697 -0.6282 H 1 UNL1 0.1406 41 H -3.6630 -1.4423 -2.4636 H 1 UNL1 0.1458 42 H -2.3581 -2.0502 -1.4229 H 1 UNL1 0.1637 43 H -4.9602 2.3736 1.2287 H 1 UNL1 0.1515 44 H -5.8306 1.7962 2.6498 H 1 UNL1 0.1549 45 H -6.5613 1.6502 1.0553 H 1 UNL1 0.1571 46 H -6.0831 -0.6192 3.1549 H 1 UNL1 0.1506 47 H -6.8774 -0.9088 1.5999 H 1 UNL1 0.1447 48 H -5.4583 -1.8599 2.0779 H 1 UNL1 0.1590 49 H -2.9229 0.4784 1.5508 H 1 UNL1 0.2584 50 H -3.6691 0.5321 3.0182 H 1 UNL1 0.2610 51 H 0.4768 3.3158 -1.0086 H 1 UNL1 0.2096 52 H 6.3431 -0.1349 1.5832 H 1 UNL1 0.3375 53 H -1.9266 -1.4831 1.4647 H 1 UNL1 0.1595 54 H -1.1084 -3.0626 1.1939 H 1 UNL1 0.1418 55 H -0.1567 -1.6343 1.7574 H 1 UNL1 0.1375 @BOND 1 36 13 1 2 41 17 1 3 33 12 1 4 35 13 1 5 13 12 1 6 13 10 1 7 38 14 1 8 2 25 1 9 12 34 1 10 12 10 1 11 17 42 1 12 17 6 1 13 17 15 1 14 6 19 1 15 6 14 1 16 25 19 ar 17 25 27 ar 18 51 27 1 19 19 20 ar 20 27 24 ar 21 14 37 1 22 14 11 1 23 40 15 1 24 32 11 1 25 20 18 ar 26 20 3 1 27 24 18 ar 28 24 28 ar 29 10 7 1 30 10 31 1 31 18 7 ar 32 15 11 1 33 15 39 1 34 4 28 2 35 3 30 1 36 28 26 ar 37 11 16 1 38 7 21 ar 39 21 26 ar 40 21 1 ar 41 26 29 ar 42 29 5 2 43 29 9 ar 44 1 9 ar 45 45 22 1 46 30 54 1 47 30 53 1 48 30 55 1 49 9 52 1 50 43 22 1 51 16 22 1 52 16 23 1 53 16 8 1 54 49 8 1 55 22 44 1 56 47 23 1 57 48 23 1 58 23 46 1 59 8 50 1