@MOLECULE (2e)-3-{5-[(2,4-diamino-6-ethyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(2-methyl-1-propen-1-yl)-2(1h)-phthalazinyl]-2-propen-1-one 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5601 1.8591 -1.3934 N.pl3 1 UNL111111111 -0.5833 2 C -3.9000 1.8683 -1.0903 C.ar 1 UNL111111111 0.4742 3 C -4.4119 1.5457 0.2001 C.ar 1 UNL111111111 -0.3663 4 C -3.4902 1.1268 1.2934 C.3 1 UNL111111111 -0.2425 5 C -2.8851 -0.2175 1.0056 C.ar 1 UNL111111111 0.0116 6 C -3.7186 -1.2943 0.6816 C.ar 1 UNL111111111 -0.2553 7 C -3.1651 -2.5346 0.3981 C.ar 1 UNL111111111 0.1431 8 O -3.8786 -3.6500 0.0784 O.3 1 UNL111111111 -0.3188 9 C -5.2806 -3.4850 -0.0946 C.3 1 UNL111111111 -0.1984 10 C -1.7640 -2.7157 0.4378 C.ar 1 UNL111111111 0.1367 11 O -1.0848 -3.8499 0.1250 O.3 1 UNL111111111 -0.2973 12 C -1.7784 -5.0844 0.2641 C.3 1 UNL111111111 -0.1965 13 C -0.9347 -1.6319 0.7519 C.ar 1 UNL111111111 -0.0672 14 C 0.5145 -1.8061 0.7624 C.2 1 UNL111111111 -0.0148 15 C 1.3446 -0.8313 0.3625 C.2 1 UNL111111111 -0.2827 16 C 2.8005 -1.0215 0.4092 C.2 1 UNL111111111 0.6293 17 N 3.6345 0.1178 0.2858 N.am 1 UNL111111111 -0.3707 18 N 3.0406 1.3163 0.0856 N.2 1 UNL111111111 -0.1367 19 C 3.7533 2.4033 0.1129 C.2 1 UNL111111111 -0.0802 20 C 5.1044 -0.0696 0.1220 C.3 1 UNL111111111 0.0719 21 C 5.4081 -0.4219 -1.3079 C.2 1 UNL111111111 -0.3164 22 C 5.8959 -1.6023 -1.7125 C.2 1 UNL111111111 0.1292 23 C 6.1675 -1.8608 -3.1587 C.3 1 UNL111111111 -0.4616 24 C 5.8545 1.2004 0.4531 C.ar 1 UNL111111111 -0.0222 25 C 5.1868 2.4300 0.3849 C.ar 1 UNL111111111 -0.0582 26 C 5.8799 3.6172 0.6210 C.ar 1 UNL111111111 -0.1318 27 C 7.2362 3.5713 0.9338 C.ar 1 UNL111111111 -0.1553 28 C 7.8969 2.3455 1.0141 C.ar 1 UNL111111111 -0.1257 29 C 7.2087 1.1576 0.7734 C.ar 1 UNL111111111 -0.1604 30 O 3.3521 -2.0866 0.5951 O.2 1 UNL111111111 -0.5236 31 C -1.5082 -0.3877 1.0467 C.ar 1 UNL111111111 -0.1986 32 C -5.7996 1.6401 0.3653 C.ar 1 UNL111111111 0.3225 33 N -6.6240 2.0197 -0.6344 N.ar 1 UNL111111111 -0.5967 34 C -6.0458 2.3348 -1.8382 C.ar 1 UNL111111111 0.5671 35 N -6.8744 2.7549 -2.8430 N.pl3 1 UNL111111111 -0.5896 36 N -4.7109 2.2572 -2.1164 N.ar 1 UNL111111111 -0.6346 37 C 6.1986 -2.7337 -0.7916 C.3 1 UNL111111111 -0.4759 38 C -6.4986 1.3332 1.6627 C.3 1 UNL111111111 -0.2706 39 C -6.4123 2.5471 2.5889 C.3 1 UNL111111111 -0.4243 40 H -2.2815 2.0194 -2.3453 H 1 UNL111111111 0.3151 41 H -1.9153 1.3589 -0.8112 H 1 UNL111111111 0.3190 42 H -2.7052 1.9023 1.4447 H 1 UNL111111111 0.1578 43 H -4.0152 1.0848 2.2749 H 1 UNL111111111 0.1653 44 H -4.7935 -1.1338 0.6415 H 1 UNL111111111 0.1721 45 H -5.5937 -4.4929 -0.3972 H 1 UNL111111111 0.1492 46 H -5.7595 -3.2007 0.8471 H 1 UNL111111111 0.1340 47 H -5.4975 -2.7630 -0.8893 H 1 UNL111111111 0.1417 48 H -2.3252 -5.1424 1.2089 H 1 UNL111111111 0.1371 49 H -2.4483 -5.2330 -0.5905 H 1 UNL111111111 0.1445 50 H -0.9578 -5.8141 0.2435 H 1 UNL111111111 0.1486 51 H 0.8858 -2.7811 1.1059 H 1 UNL111111111 0.1813 52 H 0.9884 0.1296 -0.0146 H 1 UNL111111111 0.1940 53 H 5.4000 -0.8948 0.8318 H 1 UNL111111111 0.1816 54 H 5.3620 4.5725 0.5648 H 1 UNL111111111 0.1530 55 H 7.7815 4.4949 1.1179 H 1 UNL111111111 0.1523 56 H 8.9564 2.3156 1.2634 H 1 UNL111111111 0.1524 57 H 7.7289 0.2027 0.8264 H 1 UNL111111111 0.1598 58 H -0.8578 0.4419 1.3271 H 1 UNL111111111 0.1714 59 H -7.8602 2.7987 -2.6909 H 1 UNL111111111 0.3230 60 H -6.5006 2.9722 -3.7430 H 1 UNL111111111 0.3233 61 H 5.3010 -3.0144 -0.2061 H 1 UNL111111111 0.1938 62 H 6.5246 -3.6393 -1.3165 H 1 UNL111111111 0.1524 63 H 6.9849 -2.4750 -0.0705 H 1 UNL111111111 0.1562 64 H -7.5669 1.0844 1.4697 H 1 UNL111111111 0.1706 65 H -6.0609 0.4354 2.1415 H 1 UNL111111111 0.1522 66 H -5.3741 2.8390 2.7852 H 1 UNL111111111 0.1474 67 H -6.9142 3.4162 2.1416 H 1 UNL111111111 0.1567 68 H -6.8946 2.3460 3.5513 H 1 UNL111111111 0.1449 69 H 5.1875 0.3747 -2.0146 H 1 UNL111111111 0.1614 70 H 5.9765 -0.9855 -3.7934 H 1 UNL111111111 0.1547 71 H 7.2136 -2.1563 -3.3204 H 1 UNL111111111 0.1576 72 H 5.5328 -2.6766 -3.5362 H 1 UNL111111111 0.1622 73 H 3.2208 3.3458 -0.0491 H 1 UNL111111111 0.1840 @BOND 1 1 40 1 2 1 41 1 3 2 1 1 4 2 36 ar 5 3 2 ar 6 4 3 1 7 4 42 1 8 4 43 1 9 5 4 1 10 5 31 ar 11 6 5 ar 12 6 44 1 13 7 6 ar 14 7 10 ar 15 8 7 1 16 9 8 1 17 9 45 1 18 9 46 1 19 9 47 1 20 10 13 ar 21 11 10 1 22 12 11 1 23 12 48 1 24 12 49 1 25 12 50 1 26 13 14 1 27 13 31 ar 28 14 15 2 29 14 51 1 30 15 16 1 31 15 52 1 32 16 17 am 33 17 20 1 34 17 18 1 35 18 19 2 36 19 25 1 37 19 73 1 38 20 24 1 39 20 53 1 40 21 20 1 41 21 69 1 42 22 21 2 43 22 37 1 44 23 22 1 45 23 70 1 46 23 71 1 47 23 72 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 26 27 ar 52 26 54 1 53 27 55 1 54 28 27 ar 55 28 56 1 56 29 28 ar 57 29 57 1 58 30 16 2 59 31 58 1 60 32 3 ar 61 32 33 ar 62 33 34 ar 63 34 35 1 64 34 36 ar 65 35 59 1 66 35 60 1 67 37 61 1 68 37 62 1 69 37 63 1 70 38 32 1 71 38 39 1 72 38 64 1 73 38 65 1 74 39 66 1 75 39 67 1 76 39 68 1