@MOLECULE 2-(2-amino-6-oxo-3H-purine-1,9-diium-5-id-7-yl)acetaldehyde 21 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.3512 2.4737 0.1335 O.2 1 UNL1 -0.4705 2 O -3.8305 -0.4457 -0.7579 O.2 1 UNL1 -0.4031 3 N -1.3254 -0.1196 0.3602 N.ar 1 UNL1 -0.1808 4 N 2.0103 -1.2890 -0.0228 N.ar 1 UNL1 -0.4935 5 N -0.3120 -2.1384 0.2262 N.ar 1 UNL1 -0.4301 6 N 2.1948 1.1303 -0.0627 N.ar 1 UNL1 -0.6203 7 N 4.0744 -0.2048 -0.4410 N.pl3 1 UNL1 -0.6022 8 C 0.0322 0.1305 0.1986 C.ar 1 UNL1 -0.2667 9 C 0.6399 -1.1447 0.1212 C.ar 1 UNL1 0.2648 10 C -2.3238 0.9202 0.4826 C.3 1 UNL1 -0.2216 11 C -1.5002 -1.4940 0.3674 C.ar 1 UNL1 0.1510 12 C 0.8143 1.3583 0.0904 C.ar 1 UNL1 0.6370 13 C 2.7188 -0.0763 -0.1544 C.ar 1 UNL1 0.5839 14 C -3.5331 0.6652 -0.4093 C.2 1 UNL1 0.3314 15 H -1.8541 1.9171 0.2374 H 1 UNL1 0.2211 16 H -2.6639 1.0073 1.5468 H 1 UNL1 0.1845 17 H -2.4607 -1.9875 0.4524 H 1 UNL1 0.2160 18 H 2.4067 -2.1985 -0.2140 H 1 UNL1 0.3410 19 H -4.1204 1.5462 -0.6925 H 1 UNL1 0.1319 20 H 4.5804 -0.9878 -0.0757 H 1 UNL1 0.2997 21 H 4.5977 0.6623 -0.4756 H 1 UNL1 0.3267 @BOND 1 2 14 2 2 19 14 1 3 21 7 1 4 7 13 1 5 7 20 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 12 1 2 13 12 8 ar 14 9 8 ar 15 9 5 ar 16 8 3 ar 17 5 11 ar 18 15 10 1 19 3 11 ar 20 3 10 1 21 11 17 1 22 10 16 1