@MOLECULE (2e)-3-{5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-(1-isobutyl-2(1h)-phthalazinyl)-2-propen-1-one 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1583 2.5254 -0.5812 C.ar 1 UNL111111111 0.1438 2 C 2.2599 4.8683 -0.1754 C.3 1 UNL111111111 -0.1954 3 N 2.8588 -2.0290 1.0578 N.pl3 1 UNL111111111 -0.5821 4 C 4.1667 -2.1637 0.6714 C.ar 1 UNL111111111 0.4757 5 C 4.6375 -1.8533 -0.6379 C.ar 1 UNL111111111 -0.3502 6 C 3.7453 -1.3110 -1.6998 C.3 1 UNL111111111 -0.2409 7 C 3.1889 0.0315 -1.3193 C.ar 1 UNL111111111 0.0055 8 C 4.0622 1.0651 -0.9608 C.ar 1 UNL111111111 -0.2501 9 C 3.5541 2.3030 -0.5938 C.ar 1 UNL111111111 0.1371 10 O 4.3088 3.3774 -0.2311 O.3 1 UNL111111111 -0.3185 11 C 5.7126 3.1721 -0.1334 C.3 1 UNL111111111 -0.1991 12 O 1.5139 3.6578 -0.2011 O.3 1 UNL111111111 -0.2965 13 C 1.2895 1.4823 -0.9282 C.ar 1 UNL111111111 -0.0755 14 C 1.8171 0.2416 -1.3090 C.ar 1 UNL111111111 -0.1960 15 C 5.9907 -2.0917 -0.8840 C.ar 1 UNL111111111 0.1717 16 N 6.8345 -2.5939 0.0332 N.ar 1 UNL111111111 -0.5660 17 C 6.2979 -2.8765 1.2689 C.ar 1 UNL111111111 0.5612 18 N 7.1358 -3.4028 2.2128 N.pl3 1 UNL111111111 -0.5872 19 N 4.9977 -2.6661 1.6314 N.ar 1 UNL111111111 -0.6311 20 C -0.1521 1.6994 -0.8728 C.2 1 UNL111111111 -0.0087 21 O -2.9570 2.0774 -0.6285 O.2 1 UNL111111111 -0.5143 22 C -2.4435 0.9940 -0.4396 C.2 1 UNL111111111 0.6210 23 N -3.3145 -0.0798 -0.1266 N.am 1 UNL111111111 -0.3734 24 N -2.7971 -1.3290 -0.1035 N.2 1 UNL111111111 -0.1329 25 C -3.5842 -2.3576 -0.2254 C.2 1 UNL111111111 -0.0833 26 C -5.0133 -2.2545 -0.5004 C.ar 1 UNL111111111 -0.0574 27 C -5.7808 -3.3531 -0.8884 C.ar 1 UNL111111111 -0.1320 28 C -7.1202 -3.1714 -1.2226 C.ar 1 UNL111111111 -0.1535 29 C -7.6885 -1.8978 -1.1799 C.ar 1 UNL111111111 -0.1249 30 C -6.9263 -0.7994 -0.7871 C.ar 1 UNL111111111 -0.1633 31 C -5.5915 -0.9802 -0.4345 C.ar 1 UNL111111111 -0.0357 32 C -4.7638 0.1749 0.0721 C.3 1 UNL111111111 0.0498 33 C -5.0644 0.3442 1.5816 C.3 1 UNL111111111 -0.3180 34 C -1.0000 0.7321 -0.4917 C.2 1 UNL111111111 -0.2874 35 C -4.5068 1.6541 2.1649 C.3 1 UNL111111111 -0.0495 36 C -5.2424 2.8721 1.5976 C.3 1 UNL111111111 -0.4548 37 C -4.6388 1.6181 3.6934 C.3 1 UNL111111111 -0.4558 38 H 1.4671 5.6219 -0.0732 H 1 UNL111111111 0.1498 39 H 2.9219 4.8825 0.6979 H 1 UNL111111111 0.1444 40 H 2.8218 5.0199 -1.1014 H 1 UNL111111111 0.1392 41 H 2.2196 -1.4849 0.5101 H 1 UNL111111111 0.3215 42 H 2.6145 -2.1964 2.0171 H 1 UNL111111111 0.3169 43 H 4.2913 -1.2169 -2.6669 H 1 UNL111111111 0.1611 44 H 2.9304 -2.0389 -1.9171 H 1 UNL111111111 0.1592 45 H 5.1329 0.8733 -0.9646 H 1 UNL111111111 0.1733 46 H 6.0635 4.1542 0.2110 H 1 UNL111111111 0.1509 47 H 5.9472 2.4008 0.6081 H 1 UNL111111111 0.1406 48 H 6.1414 2.9320 -1.1112 H 1 UNL111111111 0.1351 49 H 1.1348 -0.5529 -1.6146 H 1 UNL111111111 0.1715 50 H 6.4438 -1.8776 -1.8622 H 1 UNL111111111 0.1708 51 H 8.0962 -3.5675 1.9924 H 1 UNL111111111 0.3243 52 H 6.7916 -3.6222 3.1242 H 1 UNL111111111 0.3233 53 H -0.5041 2.7054 -1.1425 H 1 UNL111111111 0.1833 54 H -3.1186 -3.3461 -0.1627 H 1 UNL111111111 0.1849 55 H -5.3330 -4.3438 -0.9345 H 1 UNL111111111 0.1541 56 H -7.7249 -4.0253 -1.5229 H 1 UNL111111111 0.1535 57 H -8.7340 -1.7614 -1.4528 H 1 UNL111111111 0.1535 58 H -7.3735 0.1932 -0.7520 H 1 UNL111111111 0.1616 59 H -5.0236 1.1230 -0.4794 H 1 UNL111111111 0.1868 60 H -6.1586 0.3004 1.7404 H 1 UNL111111111 0.1508 61 H -4.6457 -0.5186 2.1349 H 1 UNL111111111 0.1518 62 H -0.6675 -0.2638 -0.1935 H 1 UNL111111111 0.1940 63 H -3.4230 1.7376 1.9028 H 1 UNL111111111 0.1432 64 H -4.9362 3.7910 2.1093 H 1 UNL111111111 0.1433 65 H -5.0070 3.0132 0.5334 H 1 UNL111111111 0.1593 66 H -6.3268 2.7795 1.6995 H 1 UNL111111111 0.1383 67 H -4.2333 2.5306 4.1438 H 1 UNL111111111 0.1437 68 H -5.6849 1.5335 4.0044 H 1 UNL111111111 0.1432 69 H -4.0918 0.7716 4.1216 H 1 UNL111111111 0.1405 @BOND 1 1 13 ar 2 1 9 ar 3 2 38 1 4 2 39 1 5 2 40 1 6 3 41 1 7 3 42 1 8 4 3 1 9 5 6 1 10 5 4 ar 11 6 43 1 12 6 44 1 13 7 6 1 14 8 7 ar 15 8 45 1 16 9 8 ar 17 10 9 1 18 10 11 1 19 11 46 1 20 11 47 1 21 11 48 1 22 12 2 1 23 12 1 1 24 13 14 ar 25 14 7 ar 26 14 49 1 27 15 5 ar 28 15 50 1 29 16 15 ar 30 16 17 ar 31 17 19 ar 32 18 17 1 33 18 51 1 34 18 52 1 35 19 4 ar 36 20 34 2 37 20 13 1 38 20 53 1 39 21 22 2 40 22 23 am 41 22 34 1 42 23 24 1 43 24 25 2 44 25 54 1 45 26 25 1 46 27 26 ar 47 27 55 1 48 28 27 ar 49 28 56 1 50 29 30 ar 51 29 28 ar 52 29 57 1 53 30 31 ar 54 30 58 1 55 31 32 1 56 31 26 ar 57 32 23 1 58 32 33 1 59 32 59 1 60 33 60 1 61 33 61 1 62 34 62 1 63 35 36 1 64 35 37 1 65 35 33 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 37 69 1