@MOLECULE (2e)-3-{5-[(2,4-diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(2-methyl-1-propen-1-yl)-2(1h)-phthalazinyl]-2-propen-1-one 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8940 1.7102 -1.3831 N.pl3 1 UNL111111111 -0.5796 2 C -3.2662 1.6991 -1.3271 C.ar 1 UNL111111111 0.4739 3 C -4.0073 1.4843 -0.1287 C.ar 1 UNL111111111 -0.3642 4 C -3.3124 1.1238 1.1406 C.3 1 UNL111111111 -0.2423 5 C -2.7410 -0.2613 1.0297 C.ar 1 UNL111111111 0.0098 6 C -3.5903 -1.3394 0.7563 C.ar 1 UNL111111111 -0.2476 7 C -3.0625 -2.6116 0.5859 C.ar 1 UNL111111111 0.1338 8 O -3.8067 -3.7266 0.3371 O.3 1 UNL111111111 -0.3226 9 C -5.1753 -3.5183 0.0101 C.3 1 UNL111111111 -0.1979 10 C -1.6679 -2.8235 0.6725 C.ar 1 UNL111111111 0.1493 11 O -0.9954 -3.9915 0.5226 O.3 1 UNL111111111 -0.2977 12 C -1.7328 -5.1577 0.1838 C.3 1 UNL111111111 -0.1935 13 C -0.8226 -1.7360 0.9331 C.ar 1 UNL111111111 -0.0766 14 C 0.6261 -1.9172 0.9369 C.2 1 UNL111111111 -0.0126 15 C 1.4374 -0.9674 0.4489 C.2 1 UNL111111111 -0.2818 16 C 2.8955 -1.1380 0.4454 C.2 1 UNL111111111 0.6293 17 N 3.7025 0.0283 0.4261 N.am 1 UNL111111111 -0.3728 18 N 3.0754 1.2259 0.4459 N.2 1 UNL111111111 -0.1365 19 C 3.7712 2.3184 0.5570 C.2 1 UNL111111111 -0.0809 20 C 5.1539 -0.1010 0.1141 C.3 1 UNL111111111 0.0707 21 C 5.3281 -0.2898 -1.3677 C.2 1 UNL111111111 -0.3185 22 C 5.7931 -1.4080 -1.9407 C.2 1 UNL111111111 0.1297 23 C 5.9277 -1.5041 -3.4256 C.3 1 UNL111111111 -0.4619 24 C 5.9139 1.1417 0.5155 C.ar 1 UNL111111111 -0.0218 25 C 5.2248 2.3498 0.6813 C.ar 1 UNL111111111 -0.0588 26 C 5.9232 3.5164 0.9931 C.ar 1 UNL111111111 -0.1317 27 C 7.3072 3.4711 1.1415 C.ar 1 UNL111111111 -0.1551 28 C 7.9913 2.2657 0.9833 C.ar 1 UNL111111111 -0.1256 29 C 7.2969 1.0986 0.6710 C.ar 1 UNL111111111 -0.1604 30 O 3.4709 -2.2047 0.4878 O.2 1 UNL111111111 -0.5174 31 C -1.3737 -0.4656 1.1451 C.ar 1 UNL111111111 -0.1935 32 C -5.4008 1.5921 -0.2272 C.ar 1 UNL111111111 0.3184 33 N -6.0282 1.8549 -1.3935 N.ar 1 UNL111111111 -0.5950 34 C -5.2399 2.0281 -2.5032 C.ar 1 UNL111111111 0.5675 35 N -5.8711 2.2621 -3.6951 N.pl3 1 UNL111111111 -0.5896 36 N -3.8765 1.9649 -2.5186 N.ar 1 UNL111111111 -0.6356 37 C 6.2014 -2.6219 -1.1792 C.3 1 UNL111111111 -0.4759 38 C -6.3213 1.4338 0.9514 C.3 1 UNL111111111 -0.2922 39 C -6.3289 2.7309 1.7759 C.3 1 UNL111111111 -0.2352 40 C -7.1261 2.5446 3.0648 C.3 1 UNL111111111 -0.4369 41 H -1.4527 1.7899 -2.2830 H 1 UNL111111111 0.3149 42 H -1.3529 1.2850 -0.6559 H 1 UNL111111111 0.3171 43 H -2.5258 1.8743 1.3778 H 1 UNL111111111 0.1570 44 H -4.0005 1.1752 2.0139 H 1 UNL111111111 0.1648 45 H -4.6586 -1.1575 0.6658 H 1 UNL111111111 0.1702 46 H -5.5059 -4.5310 -0.2546 H 1 UNL111111111 0.1485 47 H -5.7277 -3.1501 0.8801 H 1 UNL111111111 0.1342 48 H -5.2816 -2.8446 -0.8468 H 1 UNL111111111 0.1414 49 H -0.9375 -5.9109 0.0996 H 1 UNL111111111 0.1489 50 H -2.4316 -5.4218 0.9843 H 1 UNL111111111 0.1413 51 H -2.2494 -5.0329 -0.7729 H 1 UNL111111111 0.1423 52 H 1.0068 -2.8641 1.3383 H 1 UNL111111111 0.1794 53 H 1.0639 -0.0325 0.0260 H 1 UNL111111111 0.1898 54 H 5.5253 -0.9909 0.6998 H 1 UNL111111111 0.1819 55 H 5.6463 -0.5769 -3.9421 H 1 UNL111111111 0.1546 56 H 6.9619 -1.7363 -3.7166 H 1 UNL111111111 0.1581 57 H 5.2854 -2.3029 -3.8253 H 1 UNL111111111 0.1619 58 H 5.3886 4.4554 1.1226 H 1 UNL111111111 0.1530 59 H 7.8566 4.3789 1.3834 H 1 UNL111111111 0.1525 60 H 9.0732 2.2359 1.1024 H 1 UNL111111111 0.1526 61 H 7.8333 0.1603 0.5401 H 1 UNL111111111 0.1599 62 H -0.7121 0.3608 1.4094 H 1 UNL111111111 0.1703 63 H -6.8648 2.3563 -3.7222 H 1 UNL111111111 0.3226 64 H -5.3345 2.4358 -4.5192 H 1 UNL111111111 0.3224 65 H 5.3710 -2.9848 -0.5418 H 1 UNL111111111 0.1939 66 H 6.4855 -3.4597 -1.8270 H 1 UNL111111111 0.1527 67 H 7.0526 -2.4209 -0.5153 H 1 UNL111111111 0.1566 68 H -7.3543 1.2060 0.6059 H 1 UNL111111111 0.1727 69 H -6.0158 0.5708 1.5745 H 1 UNL111111111 0.1550 70 H -5.2940 3.0482 2.0077 H 1 UNL111111111 0.1403 71 H -6.7638 3.5509 1.1701 H 1 UNL111111111 0.1472 72 H -6.6931 1.7624 3.6981 H 1 UNL111111111 0.1419 73 H -7.1473 3.4690 3.6529 H 1 UNL111111111 0.1412 74 H -8.1652 2.2656 2.8568 H 1 UNL111111111 0.1432 75 H 5.0310 0.5728 -1.9597 H 1 UNL111111111 0.1611 76 H 3.2107 3.2581 0.5851 H 1 UNL111111111 0.1841 @BOND 1 1 41 1 2 1 42 1 3 2 1 1 4 2 36 ar 5 3 2 ar 6 4 3 1 7 4 43 1 8 4 44 1 9 5 4 1 10 5 31 ar 11 6 5 ar 12 6 45 1 13 7 6 ar 14 7 10 ar 15 8 7 1 16 9 8 1 17 9 46 1 18 9 47 1 19 9 48 1 20 10 13 ar 21 11 10 1 22 12 11 1 23 12 49 1 24 12 50 1 25 12 51 1 26 13 14 1 27 13 31 ar 28 14 15 2 29 14 52 1 30 15 16 1 31 15 53 1 32 16 17 am 33 17 20 1 34 17 18 1 35 18 19 2 36 19 25 1 37 19 76 1 38 20 24 1 39 20 54 1 40 21 20 1 41 21 75 1 42 22 21 2 43 22 37 1 44 23 22 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 26 27 ar 52 26 58 1 53 27 59 1 54 28 27 ar 55 28 60 1 56 29 28 ar 57 29 61 1 58 30 16 2 59 31 62 1 60 32 3 ar 61 32 33 ar 62 33 34 ar 63 34 35 1 64 34 36 ar 65 35 63 1 66 35 64 1 67 37 65 1 68 37 66 1 69 37 67 1 70 38 32 1 71 38 39 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 40 39 1 77 40 72 1 78 40 73 1 79 40 74 1