@MOLECULE n-benzyl-2-{7-[2-(~18~f)fluoroethyl]-8-oxo-2-phenyl-7,8-dihydro-9h-purin-9-yl}-n-methylacetamide 53 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 1.1877 4.2035 -2.1467 F 1 UNL1 -0.2001 2 C -2.6878 2.3112 -0.3793 C.ar 1 UNL1 0.0912 3 C 4.9980 -2.7261 -0.6369 C.ar 1 UNL1 -0.1686 4 C 6.3292 -2.3308 -0.5194 C.ar 1 UNL1 -0.1502 5 C 6.6574 -0.9763 -0.5147 C.ar 1 UNL1 -0.1464 6 C 5.6545 -0.0148 -0.6337 C.ar 1 UNL1 -0.1427 7 C 4.3242 -0.4069 -0.7558 C.ar 1 UNL1 -0.1404 8 C -5.6279 -0.6594 -0.6899 C.ar 1 UNL1 -0.0859 9 C -6.5461 -1.6764 -0.9362 C.ar 1 UNL1 -0.1774 10 C -6.1811 -3.0086 -0.7471 C.ar 1 UNL1 -0.1144 11 C -4.8960 -3.3267 -0.3097 C.ar 1 UNL1 -0.1770 12 C -3.9735 -2.3147 -0.0593 C.ar 1 UNL1 -0.0894 13 C 0.5361 -0.4316 1.9065 C.3 1 UNL1 -0.1454 14 C 2.5534 -2.1810 -0.8701 C.3 1 UNL1 -0.0837 15 C 0.1107 3.8848 -0.0799 C.3 1 UNL1 -0.1113 16 C 0.7568 3.2180 -1.3191 C.3 1 UNL1 -0.0932 17 C 2.2156 -2.7670 1.5302 C.3 1 UNL1 -0.2407 18 C -3.3634 0.0962 0.0068 C.ar 1 UNL1 0.3553 19 C 3.9956 -1.7635 -0.7523 C.ar 1 UNL1 -0.0499 20 C -4.3388 -0.9775 -0.2491 C.ar 1 UNL1 -0.0521 21 O 1.4614 2.3589 2.0607 O.2 1 UNL1 -0.4369 22 O 1.1415 0.0826 -0.3443 O.2 1 UNL1 -0.5680 23 C 1.2152 -0.7277 0.5631 C.2 1 UNL1 0.5501 24 C 0.4179 2.0438 1.5659 C.ar 1 UNL1 0.6686 25 C -1.5583 2.0944 0.3992 C.ar 1 UNL1 -0.0802 26 C -1.4185 0.7853 0.9889 C.ar 1 UNL1 0.3255 27 N -0.2611 0.7808 1.7907 N.ar 1 UNL1 -0.4081 28 N -0.4710 2.8902 0.8195 N.ar 1 UNL1 -0.3935 29 N -3.5754 1.3093 -0.5605 N.ar 1 UNL1 -0.4390 30 N -2.2876 -0.2086 0.8003 N.ar 1 UNL1 -0.4539 31 N 1.8109 -1.9549 0.3813 N.am 1 UNL1 -0.4417 32 H -2.9134 3.2617 -0.8750 H 1 UNL1 0.1913 33 H -0.1332 -1.2747 2.2139 H 1 UNL1 0.1963 34 H 1.3000 -0.2847 2.7098 H 1 UNL1 0.1909 35 H 2.0502 -1.6079 -1.6942 H 1 UNL1 0.1864 36 H 2.4547 -3.2564 -1.1445 H 1 UNL1 0.1472 37 H 4.7477 -3.7840 -0.6432 H 1 UNL1 0.1458 38 H 7.1124 -3.0809 -0.4318 H 1 UNL1 0.1488 39 H 7.6972 -0.6693 -0.4207 H 1 UNL1 0.1511 40 H 5.9100 1.0441 -0.6320 H 1 UNL1 0.1572 41 H 3.5352 0.3434 -0.8524 H 1 UNL1 0.1759 42 H -5.9062 0.3863 -0.8458 H 1 UNL1 0.1765 43 H -7.5485 -1.4295 -1.2793 H 1 UNL1 0.1526 44 H -6.9003 -3.8017 -0.9420 H 1 UNL1 0.1451 45 H -4.6122 -4.3662 -0.1635 H 1 UNL1 0.1501 46 H -2.9663 -2.5599 0.2861 H 1 UNL1 0.1727 47 H 2.9899 -2.2694 2.1419 H 1 UNL1 0.1456 48 H 1.3409 -2.9986 2.1641 H 1 UNL1 0.1526 49 H 2.6350 -3.7316 1.1916 H 1 UNL1 0.1561 50 H 0.8723 4.4686 0.4965 H 1 UNL1 0.1823 51 H -0.6851 4.6060 -0.3772 H 1 UNL1 0.1644 52 H 0.0285 2.5749 -1.8655 H 1 UNL1 0.1474 53 H 1.6229 2.5741 -1.0296 H 1 UNL1 0.1630 @BOND 1 1 16 1 2 52 16 1 3 35 14 1 4 16 53 1 5 16 15 1 6 43 9 1 7 36 14 1 8 44 10 1 9 9 10 ar 10 9 8 ar 11 32 2 1 12 14 19 1 13 14 31 1 14 41 7 1 15 42 8 1 16 7 19 ar 17 7 6 ar 18 19 3 ar 19 10 11 ar 20 8 20 ar 21 37 3 1 22 3 4 ar 23 6 40 1 24 6 5 ar 25 29 2 ar 26 29 18 ar 27 4 5 ar 28 4 38 1 29 5 39 1 30 2 25 ar 31 51 15 1 32 22 23 2 33 11 45 1 34 11 12 ar 35 20 12 ar 36 20 18 1 37 15 50 1 38 15 28 1 39 12 46 1 40 18 30 ar 41 31 23 am 42 31 17 1 43 25 28 ar 44 25 26 ar 45 23 13 1 46 30 26 ar 47 28 24 ar 48 26 27 ar 49 49 17 1 50 17 47 1 51 17 48 1 52 24 27 ar 53 24 21 2 54 27 13 1 55 13 33 1 56 13 34 1