@MOLECULE 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-8-thioxo-3H-purine-1,7,9-triium-6-one 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.4810 3.4216 0.0770 S.2 1 UNL1 -0.5350 2 O4* -1.5550 -0.9810 0.8986 O.3 1 UNL1 -0.4197 3 O2* -3.4854 1.6168 0.4783 O.3 1 UNL1 -0.5485 4 O3* -4.5981 -0.5181 -0.4056 O.3 1 UNL1 -0.5242 5 O5* -1.0875 -3.4406 -0.2231 O.3 1 UNL1 -0.5715 6 O 4.4846 0.4410 -0.4669 O.2 1 UNL1 -0.4366 7 N -0.0854 0.7041 0.2821 N.ar 1 UNL1 -0.4224 8 N 1.7690 1.8871 -0.1761 N.ar 1 UNL1 -0.1827 9 N 1.0209 -1.5405 0.4812 N.ar 1 UNL1 -0.5149 10 N 3.4000 -1.5099 0.0079 N.ar 1 UNL1 -0.6154 11 N 2.2806 -3.5302 0.3789 N.pl3 1 UNL1 -0.6084 12 C1* -1.4523 0.4103 0.7522 C.3 1 UNL1 0.2702 13 C2* -2.5452 0.8796 -0.2534 C.3 1 UNL1 0.0523 14 C3* -3.2439 -0.4244 -0.7302 C.3 1 UNL1 0.0856 15 C4* -2.4765 -1.5632 -0.0234 C.3 1 UNL1 0.0424 16 C 0.9924 -0.1840 0.2510 C.ar 1 UNL1 0.3013 17 C5* -1.7079 -2.4375 -1.0171 C.3 1 UNL1 -0.0463 18 C 0.4219 2.0120 0.0564 C.ar 1 UNL1 0.3482 19 C 2.1488 0.5467 -0.0599 C.ar 1 UNL1 -0.2441 20 C 3.4503 -0.1174 -0.1995 C.ar 1 UNL1 0.6318 21 C 2.6833 2.9756 -0.4724 C.3 1 UNL1 -0.2329 22 C 2.2856 -2.1529 0.2867 C.ar 1 UNL1 0.5917 23 H1* -1.5931 0.8335 1.7847 H 1 UNL1 0.1903 24 H2* -2.1511 1.4693 -1.1065 H 1 UNL1 0.1693 25 H3* -3.2379 -0.5131 -1.8389 H 1 UNL1 0.1535 26 H4* -3.1367 -2.1792 0.6334 H 1 UNL1 0.1850 27 H5*1 -0.9103 -1.8847 -1.5480 H 1 UNL1 0.1375 28 H5*2 -2.3931 -2.9024 -1.7487 H 1 UNL1 0.1357 29 H2* -3.2586 2.5807 0.4642 H 1 UNL1 0.3625 30 H3* -4.8320 0.0948 0.3346 H 1 UNL1 0.3501 31 H 0.1557 -2.0713 0.6144 H 1 UNL1 0.3758 32 H 2.7008 3.7104 0.3583 H 1 UNL1 0.1752 33 H 2.3759 3.5071 -1.3950 H 1 UNL1 0.1715 34 H 3.7153 2.5887 -0.6180 H 1 UNL1 0.1957 35 H5* -0.8750 -4.2249 -0.7663 H 1 UNL1 0.3280 36 H 3.1717 -3.9999 0.4223 H 1 UNL1 0.3371 37 H 1.4849 -4.0015 0.7586 H 1 UNL1 0.3119 @BOND 1 25 14 1 2 28 17 1 3 27 17 1 4 33 21 1 5 24 13 1 6 17 5 1 7 17 15 1 8 35 5 1 9 14 4 1 10 14 13 1 11 14 15 1 12 34 21 1 13 21 8 1 14 21 32 1 15 6 20 2 16 4 30 1 17 13 3 1 18 13 12 1 19 20 19 ar 20 20 10 ar 21 8 19 ar 22 8 18 ar 23 19 16 ar 24 15 26 1 25 15 2 1 26 10 22 ar 27 18 1 2 28 18 7 ar 29 16 7 ar 30 16 9 ar 31 7 12 1 32 22 11 1 33 22 9 ar 34 11 36 1 35 11 37 1 36 29 3 1 37 9 31 1 38 12 2 1 39 12 23 1