@MOLECULE 8-[(e)-2-(4-methoxy-2,3-dimethylphenyl)vinyl]-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.5676 -2.3928 -0.6437 O.2 1 UNL1 -0.5072 2 O -6.0785 1.7786 0.4520 O.2 1 UNL1 -0.5007 3 O 7.0504 0.1101 -0.2351 O.3 1 UNL1 -0.3135 4 N -1.7050 -1.2161 -0.4416 N.ar 1 UNL1 -0.1713 5 N -3.8162 1.5288 0.3537 N.ar 1 UNL1 -0.4139 6 N -5.3143 -0.3133 -0.0818 N.ar 1 UNL1 -0.5230 7 N -1.4169 0.9658 0.1180 N.ar 1 UNL1 -0.4622 8 C -2.9749 -0.6729 -0.2617 C.ar 1 UNL1 -0.2894 9 C -2.7631 0.6883 0.0857 C.ar 1 UNL1 0.3184 10 C -0.7842 -0.2096 -0.2052 C.ar 1 UNL1 0.2712 11 C -4.2875 -1.2480 -0.3611 C.ar 1 UNL1 0.6342 12 C -5.1346 1.0446 0.2473 C.ar 1 UNL1 0.6987 13 C -1.4429 -2.5893 -0.8183 C.3 1 UNL1 -0.2518 14 C 0.6505 -0.3820 -0.2748 C.2 1 UNL1 -0.2342 15 C 2.9466 0.4797 -0.0222 C.ar 1 UNL1 -0.1337 16 C -3.5864 2.9486 0.6331 C.3 1 UNL1 -0.2039 17 C 3.6427 -0.4234 0.8000 C.ar 1 UNL1 0.0780 18 C 1.4915 0.6185 0.0344 C.2 1 UNL1 -0.0208 19 C -6.7149 -0.7634 -0.1355 C.3 1 UNL1 -0.2081 20 C 5.0310 -0.5305 0.6917 C.ar 1 UNL1 -0.1010 21 C 3.6380 1.2913 -0.9215 C.ar 1 UNL1 -0.0785 22 C 5.7026 0.2948 -0.2318 C.ar 1 UNL1 0.2332 23 C 5.0217 1.2048 -1.0377 C.ar 1 UNL1 -0.3076 24 C 2.9136 -1.2595 1.7979 C.3 1 UNL1 -0.4515 25 C 5.8098 -1.4833 1.5313 C.3 1 UNL1 -0.4270 26 C 7.8108 0.8782 -1.1570 C.3 1 UNL1 -0.2036 27 H -0.8215 -3.0953 -0.0558 H 1 UNL1 0.1609 28 H -2.3957 -3.1597 -0.9118 H 1 UNL1 0.2004 29 H -0.9277 -2.6389 -1.7965 H 1 UNL1 0.1630 30 H 1.0130 -1.3609 -0.5902 H 1 UNL1 0.1713 31 H -2.6312 3.0771 1.1787 H 1 UNL1 0.1707 32 H -4.4094 3.3555 1.2512 H 1 UNL1 0.1710 33 H -3.5329 3.5261 -0.3080 H 1 UNL1 0.1520 34 H 1.1204 1.6087 0.3329 H 1 UNL1 0.1797 35 H -6.7663 -1.8429 -0.3729 H 1 UNL1 0.1757 36 H -7.2688 -0.2031 -0.9105 H 1 UNL1 0.1566 37 H -7.2101 -0.5908 0.8376 H 1 UNL1 0.1570 38 H 3.0888 1.9979 -1.5457 H 1 UNL1 0.1579 39 H 5.5450 1.8402 -1.7431 H 1 UNL1 0.1647 40 H 3.4346 -1.2813 2.7669 H 1 UNL1 0.1618 41 H 1.8962 -0.8938 2.0012 H 1 UNL1 0.1666 42 H 2.8248 -2.2998 1.4517 H 1 UNL1 0.1599 43 H 5.8985 -1.1181 2.5657 H 1 UNL1 0.1579 44 H 5.3418 -2.4772 1.5646 H 1 UNL1 0.1533 45 H 6.8359 -1.6331 1.1613 H 1 UNL1 0.1657 46 H 7.7328 1.9466 -0.9331 H 1 UNL1 0.1355 47 H 7.5163 0.6602 -2.1881 H 1 UNL1 0.1351 48 H 8.8320 0.5205 -0.9662 H 1 UNL1 0.1526 @BOND 1 47 26 1 2 29 13 1 3 39 23 1 4 38 21 1 5 26 48 1 6 26 46 1 7 26 3 1 8 23 21 ar 9 23 22 ar 10 21 15 ar 11 28 13 1 12 36 19 1 13 13 4 1 14 13 27 1 15 1 11 2 16 30 14 1 17 4 8 ar 18 4 10 ar 19 35 19 1 20 11 8 ar 21 11 6 ar 22 33 16 1 23 14 10 1 24 14 18 2 25 8 9 ar 26 3 22 1 27 22 20 ar 28 10 7 ar 29 19 6 1 30 19 37 1 31 6 12 ar 32 15 18 1 33 15 17 ar 34 18 34 1 35 9 7 ar 36 9 5 ar 37 12 5 ar 38 12 2 2 39 5 16 1 40 16 31 1 41 16 32 1 42 20 17 ar 43 20 25 1 44 17 24 1 45 45 25 1 46 42 24 1 47 25 44 1 48 25 43 1 49 24 41 1 50 24 40 1