@MOLECULE 8-[(1r)-1-phenylpropyl]-1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.1322 2.7623 0.7797 O.2 1 UNL1 -0.4849 2 O 3.9833 -1.3687 0.1235 O.2 1 UNL1 -0.5010 3 N 1.7437 -1.3310 0.5299 N.ar 1 UNL1 -0.4337 4 N -0.5853 1.3124 1.0177 N.ar 1 UNL1 -0.2947 5 N 3.0665 0.6983 0.4958 N.ar 1 UNL1 -0.5459 6 N -0.6922 -0.9491 0.8369 N.ar 1 UNL1 -0.4612 7 C -2.8858 0.2830 1.2110 C.3 1 UNL1 -0.1262 8 C -1.4062 0.1964 1.0250 C.ar 1 UNL1 0.2706 9 C 0.6261 -0.5516 0.7040 C.ar 1 UNL1 0.3291 10 C 0.7176 0.8575 0.8088 C.ar 1 UNL1 -0.2762 11 C -3.4245 -1.0327 1.8163 C.3 1 UNL1 -0.2334 12 C 1.6196 -2.7762 0.2739 C.3 1 UNL1 -0.0452 13 C 1.9629 1.5673 0.7033 C.ar 1 UNL1 0.6284 14 C 2.9972 -0.7006 0.3510 C.ar 1 UNL1 0.7001 15 C -3.5410 0.5644 -0.1185 C.ar 1 UNL1 -0.0108 16 C 4.3975 1.3111 0.2843 C.3 1 UNL1 -0.0460 17 C 1.3226 -3.0454 -1.2115 C.3 1 UNL1 -0.2764 18 C 4.6307 1.5954 -1.2094 C.3 1 UNL1 -0.2724 19 C -4.8867 -0.8885 2.2235 C.3 1 UNL1 -0.4430 20 C -3.2830 -0.2535 -1.2207 C.ar 1 UNL1 -0.1522 21 C -4.4213 1.6400 -0.2409 C.ar 1 UNL1 -0.1742 22 C 1.1478 -4.5435 -1.4403 C.3 1 UNL1 -0.4360 23 C 6.0141 2.2067 -1.4129 C.3 1 UNL1 -0.4362 24 C -3.9052 0.0034 -2.4391 C.ar 1 UNL1 -0.1385 25 C -5.0418 1.8947 -1.4625 C.ar 1 UNL1 -0.1402 26 C -4.7861 1.0774 -2.5616 C.ar 1 UNL1 -0.1517 27 H -3.1147 1.1117 1.9352 H 1 UNL1 0.1634 28 H -0.8374 2.2750 1.0968 H 1 UNL1 0.3347 29 H -3.3013 -1.8596 1.0871 H 1 UNL1 0.1605 30 H -2.8043 -1.3229 2.6877 H 1 UNL1 0.1534 31 H 0.7996 -3.1755 0.9174 H 1 UNL1 0.1638 32 H 2.5687 -3.2748 0.5829 H 1 UNL1 0.1651 33 H 5.1818 0.6245 0.6800 H 1 UNL1 0.1612 34 H 4.4499 2.2550 0.8767 H 1 UNL1 0.1645 35 H 2.1462 -2.6515 -1.8385 H 1 UNL1 0.1508 36 H 0.4092 -2.4989 -1.5196 H 1 UNL1 0.1532 37 H 3.8469 2.2789 -1.5902 H 1 UNL1 0.1501 38 H 4.5352 0.6578 -1.7913 H 1 UNL1 0.1499 39 H -5.0215 -0.1319 3.0039 H 1 UNL1 0.1421 40 H -5.5139 -0.6006 1.3699 H 1 UNL1 0.1509 41 H -5.2819 -1.8345 2.6123 H 1 UNL1 0.1467 42 H -2.5918 -1.0935 -1.1239 H 1 UNL1 0.1716 43 H -4.6324 2.2797 0.6132 H 1 UNL1 0.1502 44 H 2.0521 -5.1017 -1.1707 H 1 UNL1 0.1450 45 H 0.3168 -4.9475 -0.8501 H 1 UNL1 0.1452 46 H 0.9345 -4.7597 -2.4935 H 1 UNL1 0.1438 47 H 6.1257 3.1466 -0.8599 H 1 UNL1 0.1448 48 H 6.8085 1.5271 -1.0825 H 1 UNL1 0.1451 49 H 6.1948 2.4277 -2.4713 H 1 UNL1 0.1437 50 H -3.7022 -0.6352 -3.2972 H 1 UNL1 0.1525 51 H -5.7278 2.7342 -1.5567 H 1 UNL1 0.1493 52 H -5.2724 1.2777 -3.5139 H 1 UNL1 0.1502 @BOND 1 52 26 1 2 50 24 1 3 26 24 ar 4 26 25 ar 5 46 22 1 6 49 23 1 7 24 20 ar 8 35 17 1 9 38 18 1 10 37 18 1 11 51 25 1 12 36 17 1 13 25 21 ar 14 22 17 1 15 22 44 1 16 22 45 1 17 23 18 1 18 23 48 1 19 23 47 1 20 20 42 1 21 20 15 ar 22 17 12 1 23 18 16 1 24 21 15 ar 25 21 43 1 26 15 7 1 27 2 14 2 28 12 3 1 29 12 32 1 30 12 31 1 31 16 5 1 32 16 33 1 33 16 34 1 34 14 5 ar 35 14 3 ar 36 5 13 ar 37 3 9 ar 38 13 1 2 39 13 10 ar 40 9 10 ar 41 9 6 ar 42 10 4 ar 43 6 8 ar 44 4 8 ar 45 4 28 1 46 8 7 1 47 29 11 1 48 7 11 1 49 7 27 1 50 40 19 1 51 11 19 1 52 11 30 1 53 19 41 1 54 19 39 1