@MOLECULE (2e)-3-{5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-(1-phenyl-2(1h)-phthalazinyl)-2-propen-1-one 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9746 -1.8614 1.4149 O.2 1 UNL1111111111 -0.5154 2 C -1.5935 -0.9456 0.7153 C.2 1 UNL1111111111 0.6223 3 C -0.2259 -0.8093 0.1908 C.2 1 UNL1111111111 -0.2570 4 C 0.7737 -1.4813 0.7793 C.2 1 UNL1111111111 -0.0377 5 C 2.1488 -1.4655 0.2908 C.ar 1 UNL1111111111 -0.0200 6 C 2.9601 -2.5769 0.5317 C.ar 1 UNL1111111111 0.0871 7 O 2.4890 -3.5743 1.3431 O.3 1 UNL1111111111 -0.3149 8 C 2.0592 -4.7232 0.6138 C.3 1 UNL1111111111 -0.2018 9 C 4.2805 -2.6166 0.0375 C.ar 1 UNL1111111111 0.1803 10 O 4.9267 -3.7836 0.2884 O.3 1 UNL1111111111 -0.2848 11 C 6.3103 -3.8315 -0.0357 C.3 1 UNL1111111111 -0.2117 12 C 4.7969 -1.5325 -0.6647 C.ar 1 UNL1111111111 -0.3187 13 C 3.9862 -0.4139 -0.8893 C.ar 1 UNL1111111111 0.0380 14 C 4.5415 0.7480 -1.6646 C.3 1 UNL1111111111 -0.2455 15 C 4.2358 2.0570 -1.0255 C.ar 1 UNL1111111111 -0.3509 16 C 3.4805 3.0294 -1.6847 C.ar 1 UNL1111111111 0.1762 17 N 3.2153 4.2386 -1.1635 N.ar 1 UNL1111111111 -0.5621 18 C 3.7255 4.4924 0.0896 C.ar 1 UNL1111111111 0.5609 19 N 3.4787 5.7221 0.6329 N.pl3 1 UNL1111111111 -0.5841 20 N 4.4531 3.6106 0.8389 N.ar 1 UNL1111111111 -0.6261 21 C 4.7139 2.3977 0.2727 C.ar 1 UNL1111111111 0.4751 22 N 5.4989 1.5599 1.0279 N.pl3 1 UNL1111111111 -0.5836 23 C 2.6786 -0.3792 -0.4162 C.ar 1 UNL1111111111 -0.1964 24 N -2.5509 0.0530 0.4098 N.am 1 UNL1111111111 -0.3672 25 N -2.1543 1.1137 -0.3240 N.2 1 UNL1111111111 -0.1202 26 C -2.9607 2.1165 -0.5060 C.2 1 UNL1111111111 -0.0844 27 C -4.3048 2.1945 0.0564 C.ar 1 UNL1111111111 -0.0541 28 C -5.0790 3.3529 -0.0195 C.ar 1 UNL1111111111 -0.1331 29 C -6.3414 3.3771 0.5673 C.ar 1 UNL1111111111 -0.1510 30 C -6.8283 2.2520 1.2334 C.ar 1 UNL1111111111 -0.1253 31 C -6.0579 1.0939 1.3127 C.ar 1 UNL1111111111 -0.1547 32 C -4.7978 1.0639 0.7197 C.ar 1 UNL1111111111 -0.0315 33 C -3.9757 -0.2000 0.7580 C.3 1 UNL1111111111 0.0438 34 C -4.5420 -1.2205 -0.2096 C.ar 1 UNL1111111111 -0.0586 35 C -4.5785 -2.5635 0.1665 C.ar 1 UNL1111111111 -0.1273 36 C -5.0801 -3.5175 -0.7159 C.ar 1 UNL1111111111 -0.1534 37 C -5.5423 -3.1320 -1.9730 C.ar 1 UNL1111111111 -0.1366 38 C -5.4994 -1.7908 -2.3504 C.ar 1 UNL1111111111 -0.1543 39 C -4.9967 -0.8352 -1.4710 C.ar 1 UNL1111111111 -0.1424 40 H -0.0939 -0.1685 -0.6830 H 1 UNL1111111111 0.1960 41 H 0.5931 -2.1134 1.6634 H 1 UNL1111111111 0.1883 42 H 1.7191 -5.3942 1.4125 H 1 UNL1111111111 0.1508 43 H 1.2334 -4.4645 -0.0564 H 1 UNL1111111111 0.1356 44 H 2.8932 -5.1693 0.0640 H 1 UNL1111111111 0.1333 45 H 6.5946 -4.8295 0.3263 H 1 UNL1111111111 0.1551 46 H 6.4609 -3.7601 -1.1171 H 1 UNL1111111111 0.1339 47 H 6.8696 -3.0594 0.5012 H 1 UNL1111111111 0.1362 48 H 5.8093 -1.5534 -1.0546 H 1 UNL1111111111 0.1667 49 H 5.6431 0.6495 -1.8011 H 1 UNL1111111111 0.1566 50 H 4.1325 0.7089 -2.7017 H 1 UNL1111111111 0.1642 51 H 3.0545 2.8495 -2.6822 H 1 UNL1111111111 0.1723 52 H 2.9213 6.3861 0.1364 H 1 UNL1111111111 0.3240 53 H 3.8103 5.9415 1.5496 H 1 UNL1111111111 0.3235 54 H 5.7225 1.8280 1.9700 H 1 UNL1111111111 0.3153 55 H 5.5149 0.5797 0.8185 H 1 UNL1111111111 0.3143 56 H 2.0644 0.5068 -0.5886 H 1 UNL1111111111 0.1818 57 H -2.5761 2.9542 -1.0979 H 1 UNL1111111111 0.1889 58 H -4.6953 4.2328 -0.5321 H 1 UNL1111111111 0.1543 59 H -6.9499 4.2776 0.5077 H 1 UNL1111111111 0.1523 60 H -7.8153 2.2780 1.6930 H 1 UNL1111111111 0.1538 61 H -6.4429 0.2140 1.8271 H 1 UNL1111111111 0.1634 62 H -3.9784 -0.6182 1.8102 H 1 UNL1111111111 0.1865 63 H -4.1949 -2.8692 1.1427 H 1 UNL1111111111 0.1729 64 H -5.1052 -4.5647 -0.4228 H 1 UNL1111111111 0.1492 65 H -5.9342 -3.8776 -2.6613 H 1 UNL1111111111 0.1459 66 H -5.8571 -1.4887 -3.3322 H 1 UNL1111111111 0.1500 67 H -4.9578 0.2115 -1.7701 H 1 UNL1111111111 0.1562 @BOND 1 2 1 2 2 3 4 2 3 3 2 1 4 3 40 1 5 4 41 1 6 5 6 ar 7 5 4 1 8 6 7 1 9 7 8 1 10 8 42 1 11 8 43 1 12 8 44 1 13 9 6 ar 14 9 10 1 15 11 10 1 16 11 45 1 17 11 46 1 18 11 47 1 19 12 9 ar 20 12 48 1 21 13 23 ar 22 13 12 ar 23 14 15 1 24 14 13 1 25 14 49 1 26 14 50 1 27 15 16 ar 28 16 17 ar 29 16 51 1 30 18 19 1 31 18 17 ar 32 19 52 1 33 19 53 1 34 20 18 ar 35 21 20 ar 36 21 15 ar 37 22 21 1 38 22 54 1 39 22 55 1 40 23 5 ar 41 23 56 1 42 24 2 am 43 24 33 1 44 25 26 2 45 25 24 1 46 26 27 1 47 26 57 1 48 27 28 ar 49 27 32 ar 50 28 29 ar 51 28 58 1 52 29 30 ar 53 29 59 1 54 30 60 1 55 31 30 ar 56 31 61 1 57 32 31 ar 58 33 32 1 59 33 62 1 60 34 35 ar 61 34 33 1 62 35 63 1 63 36 35 ar 64 36 64 1 65 37 36 ar 66 37 65 1 67 38 37 ar 68 38 39 ar 69 38 66 1 70 39 34 ar 71 39 67 1