@MOLECULE 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridinyl)phenyl]-3,4-dihydro-1(2h)-isoquinolinone 81 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.6759 -3.6639 0.4897 C.ar 1 UNL1 0.5226 2 C -2.2302 -2.8578 -0.6479 C.ar 1 UNL1 -0.0663 3 C -0.9111 -2.7532 -0.9834 C.ar 1 UNL1 -0.0109 4 C 0.0617 -3.4414 -0.2095 C.ar 1 UNL1 -0.2028 5 C -0.3269 -4.2164 0.8606 C.ar 1 UNL1 0.0752 6 N -1.6426 -4.3120 1.2220 N.ar 1 UNL1 -0.3501 7 C -2.0084 -5.1396 2.3756 C.3 1 UNL1 -0.2563 8 O -3.8204 -3.8137 0.8554 O.2 1 UNL1 -0.4837 9 N -3.2248 -2.1922 -1.4195 N.pl3 1 UNL1 -0.4578 10 C -4.0140 -1.2339 -0.7773 C.ar 1 UNL1 0.4151 11 C -3.5472 -0.4473 0.3012 C.ar 1 UNL1 -0.3318 12 C -4.3818 0.5439 0.7920 C.ar 1 UNL1 0.0275 13 C -5.6310 0.7525 0.1972 C.ar 1 UNL1 -0.3107 14 C -6.0250 -0.0785 -0.8632 C.ar 1 UNL1 0.1505 15 N -5.2422 -1.0502 -1.3471 N.ar 1 UNL1 -0.4704 16 C -6.5377 1.7702 0.7634 C.2 1 UNL1 0.5882 17 O -6.7482 1.8567 1.9563 O.2 1 UNL1 -0.5124 18 N -7.2557 2.5800 -0.1335 N.am 1 UNL1 -0.4795 19 C -8.1404 3.5975 0.4625 C.3 1 UNL1 -0.1192 20 C -7.3825 4.9188 0.6783 C.3 1 UNL1 -0.0772 21 O -6.8000 5.3548 -0.5385 O.3 1 UNL1 -0.3799 22 C -5.8916 4.4163 -1.0816 C.3 1 UNL1 -0.0775 23 C -6.6038 3.0755 -1.3548 C.3 1 UNL1 -0.1232 24 C 1.4831 -3.3441 -0.5545 C.ar 1 UNL1 0.0063 25 C 2.0857 -4.4263 -1.1989 C.ar 1 UNL1 -0.1650 26 C 3.4370 -4.3809 -1.5305 C.ar 1 UNL1 -0.1352 27 C 4.1945 -3.2621 -1.2041 C.ar 1 UNL1 -0.1665 28 C 3.5896 -2.1820 -0.5487 C.ar 1 UNL1 0.2008 29 C 2.2230 -2.1997 -0.2347 C.ar 1 UNL1 -0.0896 30 C 1.5557 -1.0268 0.4265 C.3 1 UNL1 0.0056 31 N 4.4350 -1.0782 -0.2134 N.am 1 UNL1 -0.5297 32 C 4.8969 -1.0112 1.1820 C.3 1 UNL1 -0.0470 33 C 6.2255 -0.2383 1.2518 C.3 1 UNL1 -0.3157 34 C 4.4272 0.0675 -1.0130 C.2 1 UNL1 0.6139 35 C 5.2576 1.1934 -0.5555 C.ar 1 UNL1 -0.2674 36 C 6.1275 1.0720 0.5337 C.ar 1 UNL1 0.1515 37 C 6.9206 2.1432 0.9209 C.ar 1 UNL1 -0.3572 38 C 6.8484 3.3729 0.2270 C.ar 1 UNL1 0.2916 39 C 5.9657 3.4825 -0.8739 C.ar 1 UNL1 -0.3330 40 C 5.1840 2.4037 -1.2503 C.ar 1 UNL1 0.0148 41 N 7.5510 4.4854 0.6851 N.pl3 1 UNL1 -0.3839 42 C 7.7405 5.6116 -0.2412 C.3 1 UNL1 -0.2496 43 C 8.7005 4.2588 1.5733 C.3 1 UNL1 -0.2509 44 O 3.7871 0.0673 -2.0460 O.2 1 UNL1 -0.5302 45 O 1.2348 -1.3291 1.7704 O.3 1 UNL1 -0.5382 46 H -0.5885 -2.1519 -1.8415 H 1 UNL1 0.1911 47 H 0.4059 -4.7728 1.4597 H 1 UNL1 0.1737 48 H -3.0928 -5.0318 2.6023 H 1 UNL1 0.1978 49 H -1.8194 -6.2077 2.1724 H 1 UNL1 0.1535 50 H -1.4504 -4.8330 3.2763 H 1 UNL1 0.1539 51 H -3.7136 -2.7885 -2.0942 H 1 UNL1 0.3224 52 H -2.5694 -0.6269 0.7333 H 1 UNL1 0.1778 53 H -4.0751 1.1598 1.6419 H 1 UNL1 0.1687 54 H -7.0117 0.0229 -1.3393 H 1 UNL1 0.1815 55 H -8.9971 3.7483 -0.2317 H 1 UNL1 0.1508 56 H -8.5581 3.2219 1.4249 H 1 UNL1 0.1721 57 H -8.0591 5.7519 0.9355 H 1 UNL1 0.1424 58 H -6.6017 4.8221 1.4529 H 1 UNL1 0.1355 59 H -5.5608 4.9066 -2.0140 H 1 UNL1 0.1452 60 H -5.0310 4.2953 -0.4021 H 1 UNL1 0.1276 61 H -5.8877 2.3295 -1.7578 H 1 UNL1 0.1534 62 H -7.3941 3.2168 -2.1286 H 1 UNL1 0.1584 63 H 1.4920 -5.3030 -1.4525 H 1 UNL1 0.1585 64 H 3.9000 -5.2196 -2.0480 H 1 UNL1 0.1545 65 H 5.2518 -3.2099 -1.4623 H 1 UNL1 0.1695 66 H 2.2125 -0.1398 0.5254 H 1 UNL1 0.1555 67 H 0.6401 -0.7176 -0.1168 H 1 UNL1 0.1377 68 H 4.1250 -0.5207 1.8226 H 1 UNL1 0.1492 69 H 5.0299 -2.0444 1.5735 H 1 UNL1 0.1449 70 H 6.5153 -0.1025 2.3125 H 1 UNL1 0.1600 71 H 7.0399 -0.8389 0.7874 H 1 UNL1 0.1719 72 H 7.5908 2.0272 1.7647 H 1 UNL1 0.1624 73 H 5.8876 4.4099 -1.4309 H 1 UNL1 0.1647 74 H 4.5024 2.4862 -2.1050 H 1 UNL1 0.1739 75 H 6.7560 6.0461 -0.4981 H 1 UNL1 0.1579 76 H 8.3211 6.4149 0.2422 H 1 UNL1 0.1485 77 H 8.2568 5.3222 -1.1716 H 1 UNL1 0.1383 78 H 9.4608 3.5923 1.1327 H 1 UNL1 0.1371 79 H 9.1851 5.2158 1.8296 H 1 UNL1 0.1498 80 H 8.3479 3.8197 2.5254 H 1 UNL1 0.1552 81 H 0.5437 -2.0210 1.8058 H 1 UNL1 0.3095 @BOND 1 62 23 1 2 74 40 1 3 51 9 1 4 64 26 1 5 44 34 2 6 59 22 1 7 46 3 1 8 61 23 1 9 26 27 ar 10 26 25 ar 11 65 27 1 12 63 25 1 13 73 39 1 14 9 10 1 15 9 2 1 16 23 22 1 17 23 18 1 18 15 14 ar 19 15 10 ar 20 54 14 1 21 40 39 ar 22 40 35 ar 23 27 28 ar 24 25 24 ar 25 77 42 1 26 22 21 1 27 22 60 1 28 34 35 1 29 34 31 am 30 3 2 ar 31 3 4 ar 32 39 38 ar 33 14 13 ar 34 10 11 ar 35 2 1 ar 36 35 36 ar 37 24 29 ar 38 24 4 1 39 28 29 ar 40 28 31 1 41 21 20 1 42 75 42 1 43 42 76 1 44 42 41 1 45 29 30 1 46 55 19 1 47 31 32 1 48 4 5 ar 49 18 19 1 50 18 16 am 51 67 30 1 52 13 16 1 53 13 12 ar 54 38 41 1 55 38 37 ar 56 11 52 1 57 11 12 ar 58 30 66 1 59 30 45 1 60 19 20 1 61 19 56 1 62 1 8 2 63 1 6 ar 64 36 37 ar 65 36 33 1 66 20 57 1 67 20 58 1 68 41 43 1 69 16 17 2 70 71 33 1 71 12 53 1 72 5 6 ar 73 5 47 1 74 37 72 1 75 78 43 1 76 32 33 1 77 32 69 1 78 32 68 1 79 6 7 1 80 33 70 1 81 43 79 1 82 43 80 1 83 45 81 1 84 49 7 1 85 7 48 1 86 7 50 1