@MOLECULE [(2R,3S,4R,5R)-5-(6-amino-2-oxo-7H-purine-1,9-diium-5-id-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 43 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -2.9737 1.2635 0.7224 P.3 1 UNL1 0.3637 2 P -3.2684 -1.2543 -1.1074 P.3 1 UNL1 0.3804 3 O 1.3662 1.6612 1.1371 O.3 1 UNL1 -0.3315 4 O 3.8925 2.5388 -1.0112 O.3 1 UNL1 -0.5604 5 O 1.9921 4.2756 -0.4512 O.3 1 UNL1 -0.5414 6 O -1.4163 1.4896 0.8495 O.3 1 UNL1 -0.1064 7 O 4.5793 -0.0701 -0.6323 O.2 1 UNL1 -0.5174 8 O -3.2240 -0.0182 -0.1553 O.3 1 UNL1 -0.3978 9 O -3.4825 2.4278 -0.2368 O.3 1 UNL1 -0.3560 10 O -3.6005 1.1159 2.0204 O.2 1 UNL1 -0.2002 11 O -3.5703 -2.4088 -0.0435 O.3 1 UNL1 -0.3777 12 O -1.7834 -1.5832 -1.5492 O.3 1 UNL1 -0.2891 13 O -4.1630 -1.1024 -2.2334 O.2 1 UNL1 -0.1954 14 N 2.5484 -0.2362 0.3652 N.ar 1 UNL1 -0.5336 15 N 0.3901 -0.7424 1.4984 N.ar 1 UNL1 -0.3822 16 N 3.7697 -2.2039 -0.4109 N.ar 1 UNL1 -0.6059 17 N 0.4292 -2.9807 1.1492 N.ar 1 UNL1 -0.3549 18 N 2.9425 -4.3492 -0.2655 N.pl3 1 UNL1 -0.5780 19 C 2.6426 1.9225 -0.8784 C.3 1 UNL1 0.0359 20 C 1.5380 3.0069 -0.8399 C.3 1 UNL1 0.0850 21 C 2.5461 1.2393 0.5216 C.3 1 UNL1 0.2375 22 C 0.5887 2.4908 0.2690 C.3 1 UNL1 0.0318 23 C -0.5768 1.6815 -0.3209 C.3 1 UNL1 -0.0870 24 C 1.5636 -1.0534 0.8270 C.ar 1 UNL1 0.3648 25 C 3.7174 -0.8391 -0.2629 C.ar 1 UNL1 0.7298 26 C 1.6193 -2.4698 0.6103 C.ar 1 UNL1 -0.3078 27 C 2.7790 -3.0156 -0.0157 C.ar 1 UNL1 0.5013 28 C -0.2769 -1.9001 1.6645 C.ar 1 UNL1 0.1856 29 H 2.4983 1.2092 -1.7167 H 1 UNL1 0.1473 30 H 1.0474 3.1589 -1.8224 H 1 UNL1 0.1457 31 H 3.3830 1.5228 1.2104 H 1 UNL1 0.1709 32 H 0.2386 3.3001 0.9512 H 1 UNL1 0.1863 33 H -0.2319 0.6843 -0.6655 H 1 UNL1 0.1441 34 H -1.0410 2.2177 -1.1712 H 1 UNL1 0.1470 35 H 4.5891 1.8285 -0.9733 H 1 UNL1 0.3710 36 H 2.9765 4.2893 -0.4006 H 1 UNL1 0.3494 37 H 0.1546 -3.9344 1.1164 H 1 UNL1 0.3203 38 H -1.2518 -1.9851 2.1367 H 1 UNL1 0.2156 39 H 2.3237 -5.0303 0.1059 H 1 UNL1 0.3049 40 H 3.8015 -4.6712 -0.6830 H 1 UNL1 0.3336 41 H -4.2754 2.0784 -0.7867 H 1 UNL1 0.3319 42 H -4.2678 -2.0502 0.6240 H 1 UNL1 0.3343 43 H -1.1787 -1.6471 -0.7236 H 1 UNL1 0.3045 @BOND 1 13 2 2 2 30 20 1 3 29 19 1 4 12 2 1 5 12 43 1 6 34 23 1 7 2 8 1 8 2 11 1 9 4 35 1 10 4 19 1 11 19 20 1 12 19 21 1 13 20 5 1 14 20 22 1 15 41 9 1 16 40 18 1 17 33 23 1 18 7 25 2 19 5 36 1 20 16 25 ar 21 16 27 ar 22 23 22 1 23 23 6 1 24 18 27 1 25 18 39 1 26 25 14 ar 27 9 1 1 28 8 1 1 29 11 42 1 30 27 26 ar 31 22 32 1 32 22 3 1 33 14 21 1 34 14 24 ar 35 21 3 1 36 21 31 1 37 26 24 ar 38 26 17 ar 39 1 6 1 40 1 10 2 41 24 15 ar 42 37 17 1 43 17 28 ar 44 15 28 ar 45 28 38 1