@MOLECULE 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]-1(2h)-phthalazinone 49 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.3166 -0.4986 -2.2474 C.3 1 UNL1 -0.0501 2 C -5.5637 0.2927 -1.8211 C.3 1 UNL1 -0.3571 3 C -6.4307 -0.4693 -0.8076 C.3 1 UNL1 -0.1042 4 N -5.7354 -0.8771 0.4291 N.3 1 UNL1 -0.5193 5 C -4.8729 -2.0527 0.2545 C.3 1 UNL1 -0.1356 6 C -3.4391 -1.7952 -0.3005 C.3 1 UNL1 -0.1275 7 N -3.3215 -0.6251 -1.1690 N.am 1 UNL1 -0.4915 8 C -2.6952 0.5432 -0.7500 C.2 1 UNL1 0.5746 9 O -2.8532 1.5752 -1.3693 O.2 1 UNL1 -0.4930 10 C -1.7576 0.4586 0.4016 C.ar 1 UNL1 -0.1925 11 C -0.5283 -0.1834 0.2737 C.ar 1 UNL1 -0.0852 12 C -2.0626 1.0896 1.6070 C.ar 1 UNL1 0.2154 13 F -3.2322 1.6952 1.7275 F 1 UNL1 -0.1625 14 C -1.1863 1.0899 2.6905 C.ar 1 UNL1 -0.2107 15 C 0.0345 0.4355 2.5481 C.ar 1 UNL1 -0.1019 16 C 0.3617 -0.2047 1.3497 C.ar 1 UNL1 -0.0015 17 C 1.6764 -0.9143 1.2069 C.3 1 UNL1 -0.2615 18 C 2.7039 -0.1067 0.4620 C.ar 1 UNL1 0.0323 19 C 3.9961 -0.7007 0.1442 C.ar 1 UNL1 0.0032 20 C 4.3606 -2.0073 0.5000 C.ar 1 UNL1 -0.1775 21 C 5.6115 -2.4964 0.1533 C.ar 1 UNL1 -0.0998 22 C 6.5216 -1.6977 -0.5515 C.ar 1 UNL1 -0.1669 23 C 6.1755 -0.4035 -0.9076 C.ar 1 UNL1 -0.0713 24 C 4.9144 0.0948 -0.5592 C.ar 1 UNL1 -0.1519 25 C 4.5532 1.4660 -0.9370 C.ar 1 UNL1 0.5317 26 O 5.2457 2.2542 -1.5429 O.2 1 UNL1 -0.4780 27 N 3.2655 1.8825 -0.5422 N.ar 1 UNL1 -0.3799 28 N 2.3862 1.1218 0.1275 N.ar 1 UNL1 -0.1237 29 H -4.5947 -1.5132 -2.6024 H 1 UNL1 0.1351 30 H -3.8207 0.0258 -3.1020 H 1 UNL1 0.1586 31 H -5.2528 1.2728 -1.4009 H 1 UNL1 0.1752 32 H -6.1646 0.5421 -2.7153 H 1 UNL1 0.1501 33 H -7.2825 0.1770 -0.4875 H 1 UNL1 0.1453 34 H -6.8861 -1.3641 -1.2819 H 1 UNL1 0.1343 35 H -5.2164 -0.0952 0.8250 H 1 UNL1 0.2656 36 H -4.7803 -2.5283 1.2595 H 1 UNL1 0.1453 37 H -5.3917 -2.7949 -0.3887 H 1 UNL1 0.1409 38 H -2.7287 -1.7114 0.5514 H 1 UNL1 0.1480 39 H -3.1116 -2.6879 -0.8833 H 1 UNL1 0.1435 40 H -0.2580 -0.6534 -0.6740 H 1 UNL1 0.1718 41 H -1.4429 1.5968 3.6191 H 1 UNL1 0.1765 42 H 0.7433 0.4352 3.3760 H 1 UNL1 0.1564 43 H 2.0870 -1.1816 2.2077 H 1 UNL1 0.1630 44 H 1.5234 -1.8854 0.6797 H 1 UNL1 0.1663 45 H 3.6657 -2.6398 1.0484 H 1 UNL1 0.1576 46 H 5.8934 -3.5129 0.4302 H 1 UNL1 0.1544 47 H 7.4996 -2.0973 -0.8170 H 1 UNL1 0.1626 48 H 6.8711 0.2379 -1.4585 H 1 UNL1 0.1820 49 H 2.9134 2.8179 -0.7622 H 1 UNL1 0.3532 @BOND 1 30 1 1 2 32 2 1 3 29 1 1 4 1 2 1 5 1 7 1 6 2 31 1 7 2 3 1 8 26 25 2 9 48 23 1 10 9 8 2 11 34 3 1 12 7 8 am 13 7 6 1 14 25 24 ar 15 25 27 ar 16 23 24 ar 17 23 22 ar 18 39 6 1 19 47 22 1 20 3 33 1 21 3 4 1 22 49 27 1 23 8 10 1 24 40 11 1 25 24 19 ar 26 22 21 ar 27 27 28 ar 28 37 5 1 29 6 5 1 30 6 38 1 31 28 18 ar 32 19 18 ar 33 19 20 ar 34 21 46 1 35 21 20 ar 36 5 4 1 37 5 36 1 38 11 10 ar 39 11 16 ar 40 10 12 ar 41 4 35 1 42 18 17 1 43 20 45 1 44 44 17 1 45 17 16 1 46 17 43 1 47 16 15 ar 48 12 13 1 49 12 14 ar 50 15 14 ar 51 15 42 1 52 14 41 1