@MOLECULE 6-cyclopropyl-2-[3-(5-{[5-(4-ethyl-1-piperazinyl)-2-pyridinyl]amino}-1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)-2-(hydroxymethyl)phenyl]-8-fluoro-1(2h)-isoquinolinone 83 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7792 -0.9487 0.9642 C.ar 1 UNL1 -0.0572 2 C -0.7128 -0.9048 0.1131 C.ar 1 UNL1 -0.0110 3 C 0.0412 -2.0856 -0.1267 C.ar 1 UNL1 -0.2135 4 C -0.3174 -3.2696 0.4768 C.ar 1 UNL1 0.0975 5 C -2.1822 -2.1886 1.6284 C.ar 1 UNL1 0.5246 6 N -1.3957 -3.3336 1.3162 N.ar 1 UNL1 -0.3515 7 N -2.5116 0.2402 1.2472 N.pl3 1 UNL1 -0.4597 8 C 1.2152 -2.0364 -1.0033 C.ar 1 UNL1 0.0216 9 C 1.0864 -2.4770 -2.3219 C.ar 1 UNL1 -0.1518 10 C 2.1805 -2.4479 -3.1822 C.ar 1 UNL1 -0.1341 11 C 3.4038 -1.9630 -2.7335 C.ar 1 UNL1 -0.1829 12 C 3.5251 -1.5158 -1.4131 C.ar 1 UNL1 0.1475 13 C 2.4416 -1.5571 -0.5242 C.ar 1 UNL1 -0.0508 14 N 4.7999 -0.9965 -0.9960 N.ar 1 UNL1 -0.4409 15 C 5.8924 -1.8478 -0.9641 C.ar 1 UNL1 0.1061 16 C 7.1293 -1.4003 -0.6154 C.ar 1 UNL1 -0.3323 17 C 4.9180 0.4049 -0.7506 C.ar 1 UNL1 0.5931 18 C 6.2433 0.8632 -0.3594 C.ar 1 UNL1 -0.2906 19 C 7.3390 -0.0165 -0.2917 C.ar 1 UNL1 0.1667 20 C 8.5978 0.4731 0.0944 C.ar 1 UNL1 -0.2762 21 C 8.7775 1.8162 0.4106 C.ar 1 UNL1 0.1418 22 C 7.6908 2.7077 0.3411 C.ar 1 UNL1 -0.3079 23 C 6.4553 2.2148 -0.0397 C.ar 1 UNL1 0.2931 24 O 3.9271 1.0870 -0.8613 O.2 1 UNL1 -0.4587 25 C 2.5711 -1.1032 0.9046 C.3 1 UNL1 -0.0065 26 O 3.5437 -1.8613 1.5931 O.3 1 UNL1 -0.5320 27 C -1.7271 -4.6122 1.9517 C.3 1 UNL1 -0.2576 28 O -3.1031 -2.3227 2.4036 O.2 1 UNL1 -0.4936 29 C -3.8639 0.2674 0.8561 C.ar 1 UNL1 0.3559 30 C 10.1226 2.2804 0.8082 C.3 1 UNL1 -0.1908 31 F 5.4267 3.0384 -0.1024 F 1 UNL1 -0.1342 32 C 10.6517 3.6046 0.2780 C.3 1 UNL1 -0.2965 33 C 10.2982 3.4745 1.7332 C.3 1 UNL1 -0.2970 34 C -4.3394 -0.3806 -0.3045 C.ar 1 UNL1 -0.2926 35 C -5.6652 -0.1944 -0.6610 C.ar 1 UNL1 -0.0680 36 C -6.4887 0.6307 0.1234 C.ar 1 UNL1 0.0035 37 C -5.9277 1.2450 1.2585 C.ar 1 UNL1 0.0280 38 N -4.6525 1.0597 1.6289 N.ar 1 UNL1 -0.4310 39 N -7.8641 0.7321 -0.2558 N.pl3 1 UNL1 -0.4038 40 C -8.0634 1.7365 -1.3325 C.3 1 UNL1 -0.1067 41 C -9.5233 1.6333 -1.8346 C.3 1 UNL1 -0.1242 42 N -10.4339 1.9220 -0.6981 N.3 1 UNL1 -0.4247 43 C -10.2331 0.9037 0.3621 C.3 1 UNL1 -0.1193 44 C -8.7777 1.0087 0.8778 C.3 1 UNL1 -0.1142 45 C -11.8480 1.9665 -1.1478 C.3 1 UNL1 -0.0983 46 C -12.6942 2.6926 -0.0930 C.3 1 UNL1 -0.4449 47 H -0.4228 0.0297 -0.3815 H 1 UNL1 0.1914 48 H 0.2526 -4.1924 0.3114 H 1 UNL1 0.1702 49 H -2.3327 0.6275 2.1813 H 1 UNL1 0.3186 50 H 0.1215 -2.8377 -2.6773 H 1 UNL1 0.1621 51 H 2.0765 -2.7931 -4.2097 H 1 UNL1 0.1557 52 H 4.2564 -1.9123 -3.4089 H 1 UNL1 0.1650 53 H 5.6943 -2.8980 -1.2154 H 1 UNL1 0.1695 54 H 7.9771 -2.0783 -0.5746 H 1 UNL1 0.1801 55 H 9.4375 -0.2169 0.1437 H 1 UNL1 0.1681 56 H 7.8231 3.7604 0.5826 H 1 UNL1 0.1841 57 H 2.8165 -0.0215 0.9639 H 1 UNL1 0.1533 58 H 1.6582 -1.2902 1.5071 H 1 UNL1 0.1613 59 H 4.4313 -1.6859 1.2239 H 1 UNL1 0.3109 60 H -2.6826 -4.5296 2.5154 H 1 UNL1 0.1945 61 H -1.8540 -5.4079 1.1994 H 1 UNL1 0.1495 62 H -0.9448 -4.9084 2.6723 H 1 UNL1 0.1555 63 H 10.8482 1.4610 0.9206 H 1 UNL1 0.1650 64 H 11.6918 3.6771 -0.0270 H 1 UNL1 0.1575 65 H 10.0290 4.2035 -0.3832 H 1 UNL1 0.1651 66 H 9.4244 3.9847 2.1320 H 1 UNL1 0.1645 67 H 11.0834 3.4493 2.4848 H 1 UNL1 0.1581 68 H -3.6800 -1.0074 -0.8942 H 1 UNL1 0.1710 69 H -6.0816 -0.6884 -1.5396 H 1 UNL1 0.1666 70 H -6.5105 1.9057 1.9107 H 1 UNL1 0.1740 71 H -7.8597 2.7728 -0.9850 H 1 UNL1 0.1345 72 H -7.3633 1.5152 -2.1642 H 1 UNL1 0.1386 73 H -9.6899 2.3920 -2.6277 H 1 UNL1 0.1341 74 H -9.6961 0.6315 -2.2823 H 1 UNL1 0.1258 75 H -10.9322 1.1171 1.1974 H 1 UNL1 0.1377 76 H -10.4327 -0.1306 0.0091 H 1 UNL1 0.1268 77 H -8.6036 0.2455 1.6667 H 1 UNL1 0.1463 78 H -8.6219 2.0140 1.3261 H 1 UNL1 0.1308 79 H -11.8948 2.5344 -2.1039 H 1 UNL1 0.1333 80 H -12.2682 0.9593 -1.3527 H 1 UNL1 0.1114 81 H -12.8621 2.0759 0.7951 H 1 UNL1 0.1418 82 H -12.1886 3.6106 0.2385 H 1 UNL1 0.1632 83 H -13.6709 2.9730 -0.4984 H 1 UNL1 0.1398 @BOND 1 51 10 1 2 52 11 1 3 10 11 ar 4 10 9 ar 5 11 12 ar 6 50 9 1 7 73 41 1 8 9 8 ar 9 74 41 1 10 72 40 1 11 79 45 1 12 41 40 1 13 41 42 1 14 69 35 1 15 12 14 1 16 12 13 ar 17 80 45 1 18 40 71 1 19 40 39 1 20 53 15 1 21 45 42 1 22 45 46 1 23 8 13 ar 24 8 3 1 25 14 15 ar 26 14 17 ar 27 15 16 ar 28 68 34 1 29 24 17 2 30 17 18 ar 31 42 43 1 32 35 34 ar 33 35 36 ar 34 16 54 1 35 16 19 ar 36 13 25 1 37 83 46 1 38 65 32 1 39 47 2 1 40 18 19 ar 41 18 23 ar 42 34 29 ar 43 19 20 ar 44 39 36 1 45 39 44 1 46 3 2 ar 47 3 4 ar 48 31 23 1 49 46 82 1 50 46 81 1 51 23 22 ar 52 64 32 1 53 76 43 1 54 20 55 1 55 20 21 ar 56 2 1 ar 57 36 37 ar 58 32 30 1 59 32 33 1 60 48 4 1 61 22 21 ar 62 22 56 1 63 43 44 1 64 43 75 1 65 21 30 1 66 4 6 ar 67 30 63 1 68 30 33 1 69 29 7 1 70 29 38 ar 71 44 78 1 72 44 77 1 73 25 57 1 74 25 58 1 75 25 26 1 76 1 7 1 77 1 5 ar 78 61 27 1 79 59 26 1 80 7 49 1 81 37 38 ar 82 37 70 1 83 6 5 ar 84 6 27 1 85 5 28 2 86 33 66 1 87 33 67 1 88 27 60 1 89 27 62 1