@MOLECULE 1,3-dimethyl-7-[4-(2-nitro-1h-imidazol-1-yl)butyl]-3,7-dihydro-1h-purine-2,6-dione 42 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.4524 1.5048 1.0397 O.2 1 UNL1 -0.4901 2 O 5.7315 1.7314 -0.5478 O.2 1 UNL1 -0.4935 3 O -5.1144 2.6943 0.0677 O.2 1 UNL1 -0.2978 4 O -3.3774 1.7828 -0.8249 O.2 1 UNL1 -0.4376 5 N 1.6444 -1.5522 0.6202 N.ar 1 UNL1 -0.1907 6 N 4.8221 -0.3554 -0.4209 N.ar 1 UNL1 -0.4123 7 N 3.5786 1.6162 0.2187 N.ar 1 UNL1 -0.5211 8 N -4.4236 -0.7851 -0.4550 N.ar 1 UNL1 -0.1796 9 N 3.5564 -2.4794 -0.1682 N.ar 1 UNL1 -0.4335 10 N -6.3164 0.1883 0.3196 N.ar 1 UNL1 -0.2752 11 N -4.4869 1.7295 -0.3074 N.pl3 1 UNL1 0.6464 12 C 0.2657 -1.3775 1.0495 C.3 1 UNL1 -0.0843 13 C -0.6685 -1.2810 -0.1716 C.3 1 UNL1 -0.2852 14 C -2.0941 -0.9983 0.3007 C.3 1 UNL1 -0.2882 15 C 2.5348 -0.5056 0.3922 C.ar 1 UNL1 -0.2843 16 C -3.0509 -0.9872 -0.9049 C.3 1 UNL1 -0.0966 17 C 3.7223 -1.1093 -0.0965 C.ar 1 UNL1 0.3110 18 C 2.2874 -2.7189 0.2621 C.ar 1 UNL1 0.1261 19 C 2.4108 0.9127 0.5969 C.ar 1 UNL1 0.6271 20 C 4.7723 1.0457 -0.2655 C.ar 1 UNL1 0.6983 21 C 6.0475 -1.0013 -0.8982 C.3 1 UNL1 -0.2061 22 C -5.0618 0.4189 -0.1406 C.ar 1 UNL1 0.0609 23 C 3.5928 3.0825 0.3555 C.3 1 UNL1 -0.2078 24 C -5.3163 -1.7942 -0.1583 C.ar 1 UNL1 -0.1222 25 C -6.4888 -1.1702 0.3155 C.ar 1 UNL1 -0.0704 26 H -0.0266 -2.2211 1.7140 H 1 UNL1 0.1509 27 H 0.1923 -0.4347 1.6583 H 1 UNL1 0.1967 28 H -0.6198 -2.2088 -0.7700 H 1 UNL1 0.1448 29 H -0.3188 -0.4656 -0.8429 H 1 UNL1 0.1749 30 H -2.4206 -1.7492 1.0447 H 1 UNL1 0.1474 31 H -2.1333 -0.0140 0.8187 H 1 UNL1 0.1761 32 H -2.9876 -1.9450 -1.4711 H 1 UNL1 0.1548 33 H -2.7634 -0.1731 -1.6214 H 1 UNL1 0.1951 34 H 1.8480 -3.7020 0.3286 H 1 UNL1 0.1942 35 H 6.8259 -0.2458 -1.1199 H 1 UNL1 0.1788 36 H 5.8387 -1.5795 -1.8180 H 1 UNL1 0.1603 37 H 6.4356 -1.6989 -0.1324 H 1 UNL1 0.1595 38 H 2.5945 3.4527 0.6590 H 1 UNL1 0.1787 39 H 3.8682 3.5547 -0.6056 H 1 UNL1 0.1602 40 H 4.3316 3.3911 1.1166 H 1 UNL1 0.1561 41 H -5.0978 -2.8341 -0.2933 H 1 UNL1 0.1844 42 H -7.4106 -1.6204 0.6392 H 1 UNL1 0.1938 @BOND 1 36 21 1 2 33 16 1 3 32 16 1 4 35 21 1 5 16 8 1 6 16 14 1 7 21 6 1 8 21 37 1 9 29 13 1 10 4 11 2 11 28 13 1 12 39 23 1 13 2 20 2 14 8 24 ar 15 8 22 ar 16 6 20 ar 17 6 17 ar 18 11 22 1 19 11 3 2 20 41 24 1 21 20 7 ar 22 13 14 1 23 13 12 1 24 9 17 ar 25 9 18 ar 26 24 25 ar 27 22 10 ar 28 17 15 ar 29 7 23 1 30 7 19 ar 31 18 34 1 32 18 5 ar 33 14 31 1 34 14 30 1 35 25 10 ar 36 25 42 1 37 23 38 1 38 23 40 1 39 15 19 ar 40 15 5 ar 41 19 1 2 42 5 12 1 43 12 27 1 44 12 26 1