@MOLECULE (2-amino-6-oxo-3,6-dihydro-7h-purin-7-yl)acetaldehyde 21 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.2134 2.4404 0.2572 O.2 1 UNL1 -0.4688 2 O -3.5322 -0.2881 -1.1430 O.2 1 UNL1 -0.3925 3 N -1.3428 -0.2245 0.5095 N.ar 1 UNL1 -0.1773 4 N 2.0132 -1.2474 -0.0612 N.ar 1 UNL1 -0.4923 5 N -0.2618 -2.1972 0.2589 N.ar 1 UNL1 -0.4259 6 N 2.0956 1.1785 -0.0663 N.ar 1 UNL1 -0.6194 7 N 4.0076 -0.0728 -0.5626 N.pl3 1 UNL1 -0.6014 8 C -0.0069 0.0844 0.2866 C.ar 1 UNL1 -0.2628 9 C 0.6457 -1.1630 0.1443 C.ar 1 UNL1 0.2637 10 C -2.3893 0.7613 0.6612 C.3 1 UNL1 -0.2215 11 C -1.4665 -1.6039 0.4659 C.ar 1 UNL1 0.1477 12 C 0.7173 1.3463 0.1646 C.ar 1 UNL1 0.6367 13 C 2.6631 -0.0035 -0.2070 C.ar 1 UNL1 0.5831 14 C -3.3627 0.7221 -0.5165 C.2 1 UNL1 0.3266 15 H -1.9277 1.7861 0.7531 H 1 UNL1 0.2191 16 H -2.9517 0.5908 1.6123 H 1 UNL1 0.1799 17 H -2.4028 -2.1338 0.5700 H 1 UNL1 0.2070 18 H 2.4360 -2.1347 -0.2972 H 1 UNL1 0.3410 19 H -3.8931 1.6545 -0.7389 H 1 UNL1 0.1322 20 H 4.5634 -0.8319 -0.2185 H 1 UNL1 0.2991 21 H 4.4910 0.8166 -0.6144 H 1 UNL1 0.3258 @BOND 1 2 14 2 2 19 14 1 3 21 7 1 4 7 20 1 5 7 13 1 6 14 10 1 7 18 4 1 8 13 6 ar 9 13 4 ar 10 6 12 ar 11 4 9 ar 12 9 5 ar 13 9 8 ar 14 12 1 2 15 12 8 ar 16 5 11 ar 17 8 3 ar 18 11 3 ar 19 11 17 1 20 3 10 1 21 10 15 1 22 10 16 1