@MOLECULE 2-(ethylamino)-3,7-dihydropurine-1,9-diium-5-id-6-one 22 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.8040 2.6472 0.0068 O.2 1 UNL1 -0.4433 2 N 0.0611 -1.3744 -0.0650 N.ar 1 UNL1 -0.5108 3 N 2.3356 -0.7617 0.0748 N.pl3 1 UNL1 -0.5269 4 N -2.9894 0.4569 0.0200 N.ar 1 UNL1 -0.2782 5 N 0.7347 0.9563 -0.0377 N.ar 1 UNL1 -0.6301 6 N -2.3977 -1.7341 0.0119 N.ar 1 UNL1 -0.4204 7 C -1.2564 -0.9535 -0.0138 C.ar 1 UNL1 0.2662 8 C -1.6019 0.4175 -0.0058 C.ar 1 UNL1 -0.2456 9 C 1.0211 -0.3315 -0.0261 C.ar 1 UNL1 0.5802 10 C 3.3855 0.2833 -0.0092 C.3 1 UNL1 -0.0326 11 C -0.5779 1.4628 -0.0075 C.ar 1 UNL1 0.6289 12 C -3.4331 -0.8576 0.0299 C.ar 1 UNL1 0.1223 13 C 4.7588 -0.3796 0.0283 C.3 1 UNL1 -0.4716 14 H 0.2859 -2.3495 0.0669 H 1 UNL1 0.3367 15 H 3.2565 0.9044 -0.9266 H 1 UNL1 0.1525 16 H 3.2442 0.9779 0.8558 H 1 UNL1 0.1713 17 H 2.5824 -1.6625 -0.3131 H 1 UNL1 0.3048 18 H -3.5282 1.2977 0.0269 H 1 UNL1 0.3331 19 H -4.4741 -1.1432 0.0496 H 1 UNL1 0.1979 20 H 4.8816 -1.0108 0.9183 H 1 UNL1 0.1585 21 H 4.9482 -0.9997 -0.8546 H 1 UNL1 0.1466 22 H 5.5502 0.3812 0.0640 H 1 UNL1 0.1606 @BOND 1 15 10 1 2 21 13 1 3 17 3 1 4 2 9 ar 5 2 7 ar 6 2 14 1 7 5 9 ar 8 5 11 ar 9 9 3 1 10 7 8 ar 11 7 6 ar 12 10 13 1 13 10 3 1 14 10 16 1 15 11 8 ar 16 11 1 2 17 8 4 ar 18 6 12 ar 19 4 18 1 20 4 12 ar 21 13 22 1 22 13 20 1 23 12 19 1