@MOLECULE n-{4-[(1-allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]phenyl}acetamide 54 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.6751 -1.2208 -0.2119 O.2 1 UNL1 -0.4996 2 O -2.9438 2.9901 -0.6345 O.2 1 UNL1 -0.4831 3 O 5.6320 -1.6927 -1.2914 O.2 1 UNL1 -0.4958 4 N -2.7635 -0.8079 0.9587 N.ar 1 UNL1 -0.4292 5 N -3.8290 0.8971 -0.3960 N.ar 1 UNL1 -0.5418 6 N -0.6327 2.0349 1.1721 N.ar 1 UNL1 -0.2918 7 N -0.6156 -0.0881 1.9817 N.ar 1 UNL1 -0.4592 8 N 5.5864 0.5876 -1.1424 N.am 1 UNL1 -0.5866 9 C -2.6032 -2.2295 1.3135 C.3 1 UNL1 -0.0503 10 C -1.7522 0.0877 1.2142 C.ar 1 UNL1 0.3279 11 C -1.7846 1.4056 0.6966 C.ar 1 UNL1 -0.2812 12 C -1.6722 -2.9376 0.3155 C.3 1 UNL1 -0.2990 13 C -3.8042 -0.4290 0.0798 C.ar 1 UNL1 0.6997 14 C 0.0482 1.1021 1.9350 C.ar 1 UNL1 0.2909 15 C -2.8381 1.8855 -0.1546 C.ar 1 UNL1 0.6302 16 C -1.4954 -4.4064 0.7134 C.3 1 UNL1 -0.2445 17 C 1.3504 1.3651 2.5984 C.3 1 UNL1 -0.2786 18 C -4.9244 1.2267 -1.3348 C.3 1 UNL1 -0.0604 19 C 2.4720 1.1534 1.6237 C.ar 1 UNL1 -0.0596 20 C -0.5530 -5.1149 -0.2595 C.3 1 UNL1 -0.4388 21 C -4.6527 0.6677 -2.7025 C.2 1 UNL1 -0.1318 22 C 2.6727 -0.1141 1.0713 C.ar 1 UNL1 -0.0979 23 C 3.3118 2.2060 1.2637 C.ar 1 UNL1 -0.1133 24 C 3.6944 -0.3365 0.1577 C.ar 1 UNL1 -0.2108 25 C 4.3411 1.9997 0.3529 C.ar 1 UNL1 -0.2593 26 C 4.5367 0.7235 -0.2072 C.ar 1 UNL1 0.2266 27 C -4.9361 1.3390 -3.8166 C.2 1 UNL1 -0.3167 28 C 6.0832 -0.6257 -1.6314 C.2 1 UNL1 0.6156 29 C 7.2165 -0.4796 -2.6095 C.3 1 UNL1 -0.5332 30 H -2.1858 -2.2825 2.3473 H 1 UNL1 0.1624 31 H -3.6103 -2.7091 1.3287 H 1 UNL1 0.1675 32 H -0.6875 -2.4284 0.2906 H 1 UNL1 0.1596 33 H -2.0830 -2.8640 -0.7093 H 1 UNL1 0.1518 34 H -0.3668 2.9679 0.9390 H 1 UNL1 0.3341 35 H -1.0944 -4.4766 1.7428 H 1 UNL1 0.1359 36 H -2.4762 -4.9187 0.7302 H 1 UNL1 0.1346 37 H 1.4719 0.6669 3.4672 H 1 UNL1 0.1964 38 H 1.3765 2.3815 3.0465 H 1 UNL1 0.1658 39 H -5.8817 0.8000 -0.9385 H 1 UNL1 0.1704 40 H -5.0483 2.3382 -1.3555 H 1 UNL1 0.1771 41 H -0.9408 -5.0900 -1.2843 H 1 UNL1 0.1440 42 H -0.4162 -6.1666 0.0136 H 1 UNL1 0.1374 43 H 0.4383 -4.6460 -0.2706 H 1 UNL1 0.1488 44 H 2.0089 -0.9373 1.3532 H 1 UNL1 0.1752 45 H 3.1699 3.1965 1.6933 H 1 UNL1 0.1491 46 H -4.2304 -0.3374 -2.7129 H 1 UNL1 0.1587 47 H 3.8278 -1.3339 -0.2687 H 1 UNL1 0.2004 48 H 4.9904 2.8265 0.0799 H 1 UNL1 0.1536 49 H -4.7716 0.9407 -4.8059 H 1 UNL1 0.1456 50 H -5.3466 2.3366 -3.8342 H 1 UNL1 0.1461 51 H 6.0259 1.4499 -1.4479 H 1 UNL1 0.3113 52 H 8.0492 0.1118 -2.2086 H 1 UNL1 0.1736 53 H 7.6212 -1.4748 -2.8642 H 1 UNL1 0.1929 54 H 6.8852 -0.0192 -3.5508 H 1 UNL1 0.1792 @BOND 1 49 27 1 2 50 27 1 3 27 21 2 4 54 29 1 5 53 29 1 6 46 21 1 7 21 18 1 8 29 52 1 9 29 28 1 10 28 3 2 11 28 8 am 12 51 8 1 13 40 18 1 14 18 39 1 15 18 5 1 16 41 20 1 17 8 26 1 18 33 12 1 19 2 15 2 20 5 15 ar 21 5 13 ar 22 43 20 1 23 47 24 1 24 20 42 1 25 20 16 1 26 1 13 2 27 26 24 ar 28 26 25 ar 29 15 11 ar 30 13 4 ar 31 48 25 1 32 24 22 ar 33 32 12 1 34 12 16 1 35 12 9 1 36 25 23 ar 37 11 6 ar 38 11 10 ar 39 16 36 1 40 16 35 1 41 34 6 1 42 4 10 ar 43 4 9 1 44 22 44 1 45 22 19 ar 46 6 14 ar 47 10 7 ar 48 23 19 ar 49 23 45 1 50 9 31 1 51 9 30 1 52 19 17 1 53 14 7 ar 54 14 17 1 55 17 38 1 56 17 37 1