@MOLECULE [(2S,3R,4R,5R)-2-(2-amino-6,8-dioxo-3H-purine-1,7,9-triium-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 39 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -3.5936 0.4423 0.2659 P.3 1 UNL1 0.3569 2 O 0.5613 -1.8836 -1.0240 O.3 1 UNL1 -0.4634 3 O -2.0282 -0.0439 0.3484 O.3 1 UNL1 -0.3923 4 O -0.8030 -1.5409 2.0869 O.3 1 UNL1 -0.5256 5 O 2.1233 -3.9985 -0.3986 O.3 1 UNL1 -0.5459 6 O -1.5071 1.9464 -1.2627 O.2 1 UNL1 -0.5838 7 O -3.8932 0.4385 -1.2917 O.3 1 UNL1 -0.3560 8 O -3.3404 1.9273 0.7469 O.3 1 UNL1 -0.2805 9 O -4.5455 -0.3117 1.0486 O.2 1 UNL1 -0.1625 10 O 3.1600 3.5432 0.9062 O.2 1 UNL1 -0.4239 11 N 0.2840 0.4195 -0.9725 N.ar 1 UNL1 -0.4769 12 N 0.5141 2.5810 -0.3046 N.ar 1 UNL1 -0.4306 13 N 2.6174 -0.3130 -0.3753 N.ar 1 UNL1 -0.5254 14 N 3.9964 1.4397 0.5710 N.ar 1 UNL1 -0.6069 15 N 4.8942 -0.6801 0.1216 N.pl3 1 UNL1 -0.6047 16 C -1.5811 -1.2191 -0.2601 C.3 1 UNL1 0.0611 17 C -0.3816 -0.8656 -1.2207 C.3 1 UNL1 0.2806 18 C -0.9493 -2.1414 0.8325 C.3 1 UNL1 0.0733 19 C 0.4605 -2.4523 0.2955 C.3 1 UNL1 0.0070 20 C 0.7957 -3.9286 0.0883 C.3 1 UNL1 -0.0242 21 C 1.5755 0.5897 -0.4482 C.ar 1 UNL1 0.3086 22 C -0.3879 1.6795 -0.8646 C.ar 1 UNL1 0.6944 23 C 1.7209 1.9153 -0.0398 C.ar 1 UNL1 -0.2149 24 C 2.9798 2.4187 0.5148 C.ar 1 UNL1 0.6227 25 C 3.8327 0.2096 0.1403 C.ar 1 UNL1 0.5875 26 H -2.3315 -1.7983 -0.8513 H 1 UNL1 0.1547 27 H -0.6507 -0.9146 -2.3059 H 1 UNL1 0.1666 28 H -1.5672 -3.0408 1.0307 H 1 UNL1 0.1560 29 H 1.2311 -1.9601 0.9335 H 1 UNL1 0.1637 30 H 0.1007 -4.4336 -0.6032 H 1 UNL1 0.1299 31 H 0.8330 -4.4743 1.0526 H 1 UNL1 0.1598 32 H -0.9402 -0.5636 2.0249 H 1 UNL1 0.3475 33 H 0.3436 3.5437 -0.0884 H 1 UNL1 0.3560 34 H 2.5112 -1.2618 -0.7188 H 1 UNL1 0.3544 35 H 2.1298 -3.8946 -1.3731 H 1 UNL1 0.3212 36 H -3.1797 1.0047 -1.7745 H 1 UNL1 0.3393 37 H -2.5653 2.3268 0.1859 H 1 UNL1 0.3354 38 H 5.7525 -0.3715 0.5572 H 1 UNL1 0.3333 39 H 4.7116 -1.6647 0.1487 H 1 UNL1 0.3077 @BOND 1 27 17 1 2 36 7 1 3 35 5 1 4 7 1 1 5 6 22 2 6 17 2 1 7 17 11 1 8 17 16 1 9 2 19 1 10 11 22 ar 11 11 21 ar 12 22 12 ar 13 26 16 1 14 34 13 1 15 30 20 1 16 21 13 ar 17 21 23 ar 18 5 20 1 19 13 25 ar 20 12 33 1 21 12 23 ar 22 16 3 1 23 16 18 1 24 23 24 ar 25 20 19 1 26 20 31 1 27 15 25 1 28 15 39 1 29 15 38 1 30 25 14 ar 31 37 8 1 32 1 3 1 33 1 8 1 34 1 9 2 35 19 18 1 36 19 29 1 37 24 14 ar 38 24 10 2 39 18 28 1 40 18 4 1 41 32 4 1