@MOLECULE 1-cyclopropyl-7-(6,7-dimethoxy-3,4-dihydro-2(1h)-isoquinolinyl)-8-methyl-6-nitro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid 60 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.1678 1.8949 0.1426 O.2 1 UNL1 -0.4123 2 O 6.9197 0.7025 1.8320 O.3 1 UNL1 -0.4932 3 O 7.3540 -1.3710 1.1372 O.2 1 UNL1 -0.5491 4 O -6.2652 -0.6950 2.2296 O.3 1 UNL1 -0.3405 5 O -7.2468 -0.8249 -0.4775 O.3 1 UNL1 -0.3365 6 O 0.9057 3.9422 -1.3039 O.2 1 UNL1 -0.3776 7 O -0.6763 3.3194 0.0115 O.2 1 UNL1 -0.4186 8 N 3.2705 -1.6871 0.0686 N.ar 1 UNL1 -0.3284 9 N -1.0498 0.4624 -0.5779 N.pl3 1 UNL1 -0.4470 10 N 0.3738 3.1204 -0.5789 N.pl3 1 UNL1 0.6415 11 C 2.8743 -2.9405 -0.5542 C.3 1 UNL1 0.0062 12 C 2.4589 -2.9474 -2.0165 C.3 1 UNL1 -0.3112 13 C 3.7853 -3.5336 -1.6212 C.3 1 UNL1 -0.3276 14 C 2.4764 -0.5249 -0.0279 C.ar 1 UNL1 0.2320 15 C 4.5871 -1.6029 0.4657 C.ar 1 UNL1 0.1827 16 C 1.0647 -0.5697 -0.1010 C.ar 1 UNL1 -0.0829 17 C 3.1369 0.7219 -0.0007 C.ar 1 UNL1 -0.2547 18 C 0.3462 0.6191 -0.3410 C.ar 1 UNL1 0.2472 19 C 5.2265 -0.4132 0.6581 C.ar 1 UNL1 -0.4057 20 C -1.6111 1.1470 -1.7608 C.3 1 UNL1 -0.0920 21 C 4.5932 0.8415 0.2695 C.ar 1 UNL1 0.5099 22 C -1.8984 0.6622 0.6211 C.3 1 UNL1 -0.0869 23 C 1.0450 1.8467 -0.3914 C.ar 1 UNL1 -0.2041 24 C 2.4233 1.8962 -0.2070 C.ar 1 UNL1 0.0116 25 C -2.8560 0.3307 -2.1652 C.3 1 UNL1 -0.2738 26 C 0.3147 -1.8414 0.1026 C.3 1 UNL1 -0.4341 27 C -3.3094 0.2341 0.3169 C.ar 1 UNL1 -0.0301 28 C -3.7668 0.1014 -0.9988 C.ar 1 UNL1 0.0186 29 C 6.5838 -0.4385 1.1919 C.2 1 UNL1 0.6783 30 C -4.1708 -0.0005 1.3898 C.ar 1 UNL1 -0.2081 31 C -5.0845 -0.2917 -1.2425 C.ar 1 UNL1 -0.2215 32 C -5.4867 -0.3821 1.1441 C.ar 1 UNL1 0.1250 33 C -5.9410 -0.5384 -0.1732 C.ar 1 UNL1 0.1357 34 C -7.3365 0.2271 2.4271 C.3 1 UNL1 -0.1977 35 C -7.6474 -2.1309 -0.0673 C.3 1 UNL1 -0.1993 36 H 2.3779 -3.6129 0.1621 H 1 UNL1 0.1776 37 H 2.4263 -2.0117 -2.5752 H 1 UNL1 0.1785 38 H 1.6465 -3.5944 -2.3410 H 1 UNL1 0.1683 39 H 3.9415 -4.6100 -1.6479 H 1 UNL1 0.1704 40 H 4.7051 -3.0249 -1.9096 H 1 UNL1 0.1795 41 H 5.1053 -2.5665 0.6340 H 1 UNL1 0.1932 42 H -0.8671 1.1534 -2.5835 H 1 UNL1 0.1394 43 H -1.9095 2.2010 -1.5617 H 1 UNL1 0.1499 44 H -1.9026 1.7286 0.9634 H 1 UNL1 0.1662 45 H -1.4746 0.0598 1.4582 H 1 UNL1 0.1529 46 H 2.9625 2.8601 -0.2195 H 1 UNL1 0.2127 47 H -2.5380 -0.6555 -2.5694 H 1 UNL1 0.1623 48 H -3.3847 0.8496 -2.9892 H 1 UNL1 0.1542 49 H 0.7381 -2.4507 0.9107 H 1 UNL1 0.1514 50 H -0.7443 -1.6736 0.3737 H 1 UNL1 0.1903 51 H 0.2652 -2.4406 -0.8176 H 1 UNL1 0.1623 52 H -3.8328 0.1105 2.4189 H 1 UNL1 0.1741 53 H -5.4562 -0.4073 -2.2590 H 1 UNL1 0.1731 54 H 7.8558 0.6898 2.1642 H 1 UNL1 0.3461 55 H -7.8548 -0.1919 3.2972 H 1 UNL1 0.1440 56 H -7.9977 0.2584 1.5541 H 1 UNL1 0.1445 57 H -6.9400 1.2223 2.6505 H 1 UNL1 0.1329 58 H -8.7040 -2.1589 -0.3591 H 1 UNL1 0.1460 59 H -7.5369 -2.2604 1.0148 H 1 UNL1 0.1461 60 H -7.0733 -2.8877 -0.6097 H 1 UNL1 0.1281 @BOND 1 48 25 1 2 42 20 1 3 37 12 1 4 47 25 1 5 38 12 1 6 53 31 1 7 25 20 1 8 25 28 1 9 12 13 1 10 12 11 1 11 40 13 1 12 20 43 1 13 20 9 1 14 39 13 1 15 13 11 1 16 6 10 2 17 31 28 ar 18 31 33 ar 19 28 27 ar 20 51 26 1 21 60 35 1 22 10 23 1 23 10 7 2 24 9 18 1 25 9 22 1 26 11 8 1 27 11 36 1 28 5 33 1 29 5 35 1 30 23 18 ar 31 23 24 ar 32 58 35 1 33 18 16 ar 34 46 24 1 35 24 17 ar 36 33 32 ar 37 16 14 ar 38 16 26 1 39 35 59 1 40 14 17 ar 41 14 8 ar 42 17 21 ar 43 8 15 ar 44 26 50 1 45 26 49 1 46 1 21 2 47 21 19 ar 48 27 22 1 49 27 30 ar 50 15 41 1 51 15 19 ar 52 22 44 1 53 22 45 1 54 19 29 1 55 3 29 2 56 32 30 ar 57 32 4 1 58 29 2 1 59 30 52 1 60 56 34 1 61 2 54 1 62 4 34 1 63 34 57 1 64 34 55 1