@MOLECULE 7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-1,9-diium-5-id-6-one 31 33 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* -1.4347 -0.2396 1.3305 O.3 1 UNL1 -0.1842 2 O2* -1.4780 -2.6671 -0.8050 O.3 1 UNL1 -0.3035 3 O3* -2.8150 0.4050 -1.5308 O.3 1 UNL1 -0.3778 4 O5* -4.5301 1.3316 0.3543 O.3 1 UNL1 -0.4169 5 O 2.2588 -2.1946 0.5507 O.2 1 UNL1 -0.3430 6 N 0.4212 0.2463 0.0497 N.ar 1 UNL1 0.1857 7 N 1.3311 2.2522 -0.4841 N.ar 1 UNL1 -0.5190 8 N 3.7133 1.5371 -0.3023 N.ar 1 UNL1 -0.8218 9 N 4.0392 -0.7653 0.2791 N.ar 1 UNL1 -0.7321 10 C2* -1.3300 -1.2719 -0.8468 C.3 1 UNL1 -0.3877 11 C1* -0.5335 -0.7989 0.4021 C.3 1 UNL1 -0.2650 12 C3* -2.7442 -0.6849 -0.6458 C.3 1 UNL1 -0.1403 13 C4* -2.7743 -0.2455 0.8342 C.3 1 UNL1 0.1530 14 C5* -3.3143 1.1741 1.0575 C.3 1 UNL1 -0.5711 15 C 1.8030 0.0777 0.0855 C.ar 1 UNL1 -0.5761 16 C 0.1756 1.5662 -0.2993 C.ar 1 UNL1 -0.0088 17 C 2.3458 1.3429 -0.2450 C.ar 1 UNL1 0.5981 18 C 2.6555 -1.0745 0.3353 C.ar 1 UNL1 0.6901 19 C 4.5008 0.4155 -0.0096 C.ar 1 UNL1 0.5083 20 H1* -0.0069 -1.6302 0.9499 H 1 UNL1 0.3250 21 H2* -0.8784 -0.9643 -1.8143 H 1 UNL1 0.2950 22 H3* -3.5420 -1.4137 -0.9018 H 1 UNL1 0.2173 23 H4* -3.3022 -0.9949 1.4646 H 1 UNL1 0.1534 24 H5*1 -2.6568 1.9467 0.6117 H 1 UNL1 0.2928 25 H5*2 -3.4536 1.3996 2.1287 H 1 UNL1 0.2442 26 H2* -0.5964 -3.1058 -0.8623 H 1 UNL1 0.3159 27 H -0.8175 1.9792 -0.4285 H 1 UNL1 0.3053 28 H3* -3.6347 0.9280 -1.3560 H 1 UNL1 0.3549 29 H5* -5.2533 0.8273 0.7779 H 1 UNL1 0.3405 30 H 4.0894 2.4429 -0.5422 H 1 UNL1 0.4874 31 H 5.5932 0.5809 -0.0384 H 1 UNL1 0.1803 @BOND 1 21 10 1 2 3 28 1 3 3 12 1 4 22 12 1 5 26 2 1 6 10 2 1 7 10 12 1 8 10 11 1 9 12 13 1 10 30 8 1 11 7 16 ar 12 7 17 ar 13 27 16 1 14 8 17 ar 15 8 19 ar 16 16 6 ar 17 17 15 ar 18 31 19 1 19 19 9 ar 20 6 15 ar 21 6 11 1 22 15 18 ar 23 9 18 ar 24 18 5 2 25 4 29 1 26 4 14 1 27 11 20 1 28 11 1 1 29 24 14 1 30 13 14 1 31 13 1 1 32 13 23 1 33 14 25 1