@MOLECULE 1-methyl-2-oxo-4-[4-(2-thienylcarbonyl)-1-piperazinyl]-1,2-dihydro-3-quinolinecarbonitrile 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6720 3.3776 -1.0596 C.ar 1 UNL11111111 -0.2480 2 C -3.8165 3.4897 -0.2508 C.ar 1 UNL11111111 -0.0352 3 C -4.3269 2.3858 0.3949 C.ar 1 UNL11111111 -0.2807 4 C -2.0171 2.1681 -1.1505 C.ar 1 UNL11111111 -0.0303 5 C -2.4589 1.0353 -0.4349 C.ar 1 UNL11111111 -0.2462 6 C -3.6869 1.1239 0.2658 C.ar 1 UNL11111111 0.2890 7 N -4.2590 -0.0185 0.7865 N.am 1 UNL11111111 -0.4264 8 C -3.7299 -1.3109 0.5225 C.2 1 UNL11111111 0.6118 9 C -2.4027 -1.3740 -0.0788 C.2 1 UNL11111111 -0.3800 10 C -1.7331 -0.2307 -0.4761 C.2 1 UNL11111111 0.3763 11 O -4.3883 -2.2684 0.8628 O.2 1 UNL11111111 -0.4772 12 C -5.5186 0.0555 1.5376 C.3 1 UNL11111111 -0.2348 13 N -0.4391 -0.1756 -0.9799 N.pl3 1 UNL11111111 -0.4187 14 C 0.2386 -1.3507 -1.5493 C.3 1 UNL11111111 -0.1149 15 C 1.1997 -2.0545 -0.5616 C.3 1 UNL11111111 -0.1124 16 N 2.1171 -1.0876 0.0576 N.am 1 UNL11111111 -0.4719 17 C 1.4008 0.0132 0.7030 C.3 1 UNL11111111 -0.1119 18 C 0.5000 0.7551 -0.3215 C.3 1 UNL11111111 -0.1080 19 C 3.3663 -0.8991 -0.5363 C.2 1 UNL11111111 0.5791 20 O 3.7612 -1.6812 -1.3763 O.2 1 UNL11111111 -0.4840 21 C 4.2000 0.1956 -0.0190 C.ar 1 UNL11111111 -0.2915 22 S 5.3763 -0.0576 1.2261 S.2 1 UNL11111111 0.3414 23 C 5.9016 1.5888 1.1605 C.ar 1 UNL11111111 -0.2820 24 C 5.2063 2.2859 0.2112 C.ar 1 UNL11111111 -0.1745 25 C 4.2321 1.4874 -0.4705 C.ar 1 UNL11111111 -0.1427 26 C -1.9065 -2.6920 -0.1235 C.1 1 UNL11111111 0.1803 27 N -1.5379 -3.7913 -0.1448 N.1 1 UNL11111111 -0.2732 28 H -2.3181 4.2429 -1.6133 H 1 UNL11111111 0.1594 29 H -4.3096 4.4583 -0.1547 H 1 UNL11111111 0.1495 30 H -5.2309 2.4791 0.9907 H 1 UNL11111111 0.1688 31 H -1.1505 2.0762 -1.8127 H 1 UNL11111111 0.1659 32 H -6.3449 0.4020 0.8929 H 1 UNL11111111 0.1507 33 H -5.7995 -0.9492 1.9225 H 1 UNL11111111 0.1928 34 H -5.4162 0.7245 2.4083 H 1 UNL11111111 0.1471 35 H -0.4991 -2.0695 -1.9668 H 1 UNL11111111 0.1704 36 H 0.8232 -0.9785 -2.4287 H 1 UNL11111111 0.1633 37 H 0.6460 -2.5720 0.2557 H 1 UNL11111111 0.1713 38 H 1.7775 -2.8485 -1.0944 H 1 UNL11111111 0.1847 39 H 0.7807 -0.4107 1.5289 H 1 UNL11111111 0.1661 40 H 2.1041 0.7288 1.1791 H 1 UNL11111111 0.1581 41 H 1.1269 1.2221 -1.1154 H 1 UNL11111111 0.1544 42 H -0.0383 1.5768 0.1990 H 1 UNL11111111 0.1602 43 H 6.6792 1.9682 1.8002 H 1 UNL11111111 0.1773 44 H 5.3570 3.3285 -0.0248 H 1 UNL11111111 0.1642 45 H 3.6136 1.8847 -1.2607 H 1 UNL11111111 0.1623 @BOND 1 36 14 1 2 35 14 1 3 31 4 1 4 28 1 1 5 14 13 1 6 14 15 1 7 20 19 2 8 45 25 1 9 4 1 ar 10 4 5 ar 11 41 18 1 12 38 15 1 13 1 2 ar 14 13 10 1 15 13 18 1 16 15 16 1 17 15 37 1 18 19 21 1 19 19 16 am 20 10 5 1 21 10 9 2 22 25 21 ar 23 25 24 ar 24 5 6 ar 25 18 42 1 26 18 17 1 27 2 29 1 28 2 3 ar 29 27 26 3 30 26 9 1 31 9 8 1 32 44 24 1 33 21 22 ar 34 16 17 1 35 24 23 ar 36 6 3 ar 37 6 7 1 38 3 30 1 39 8 7 am 40 8 11 2 41 17 40 1 42 17 39 1 43 7 12 1 44 32 12 1 45 23 22 ar 46 23 43 1 47 12 33 1 48 12 34 1