@MOLECULE [(2s)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-(hydroxymethyl)butyl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate 48 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -1.9004 1.0927 -1.4458 P.3 1 UNL1 0.4101 2 P -3.4664 -0.9915 0.2412 P.3 1 UNL1 0.4221 3 P -0.9907 -2.2817 1.4230 P.3 1 UNL1 0.4066 4 O -0.7613 1.6862 -0.5165 O.3 1 UNL1 -0.2301 5 O 0.3827 5.6561 0.4760 O.3 1 UNL1 -0.5523 6 O -2.6796 0.0554 -0.6058 O.3 1 UNL1 -0.3638 7 O -2.9218 2.2942 -1.6178 O.3 1 UNL1 -0.3175 8 O -1.2675 0.5372 -2.6315 O.2 1 UNL1 -0.2921 9 O 5.2914 -2.2217 -1.3630 O.2 1 UNL1 -0.3801 10 O -2.4035 -1.6032 1.2308 O.3 1 UNL1 -0.1075 11 O -3.8852 -2.0604 -0.8435 O.3 1 UNL1 -0.3000 12 O -4.5563 -0.4662 1.0302 O.2 1 UNL1 -0.1612 13 O -0.6667 -3.1837 0.1677 O.3 1 UNL1 -0.3458 14 O 0.0343 -1.0513 1.3040 O.3 1 UNL1 -0.4641 15 O -1.0437 -2.9683 2.6966 O.2 1 UNL1 -0.2129 16 N 2.9359 0.8533 1.2007 N.ar 1 UNL1 -0.3346 17 N 1.7359 -0.2691 -0.6815 N.ar 1 UNL1 -0.5076 18 N 4.9634 -0.1203 0.8989 N.ar 1 UNL1 -0.2663 19 N 3.0935 -1.8999 -1.8404 N.ar 1 UNL1 -0.6347 20 N 0.7878 -1.7474 -2.2718 N.pl3 1 UNL1 -0.6133 21 C 0.0534 3.3088 0.9621 C.3 1 UNL1 -0.1949 22 C 1.4612 2.7666 0.6838 C.3 1 UNL1 -0.3092 23 C 1.8772 1.7053 1.7186 C.3 1 UNL1 -0.0837 24 C -1.0295 2.2216 0.8024 C.3 1 UNL1 -0.0267 25 C -0.2454 4.4801 0.0092 C.3 1 UNL1 -0.0011 26 C 2.8223 -0.0184 0.1292 C.ar 1 UNL1 0.2098 27 C 4.2863 0.7649 1.6304 C.ar 1 UNL1 0.0601 28 C 4.0887 -0.6292 -0.0427 C.ar 1 UNL1 -0.1824 29 C 4.2804 -1.6342 -1.0931 C.ar 1 UNL1 0.6144 30 C 1.9454 -1.3175 -1.6129 C.ar 1 UNL1 0.5645 31 H 0.0017 3.6946 2.0108 H 1 UNL1 0.1566 32 H 1.5047 2.3481 -0.3451 H 1 UNL1 0.1755 33 H 2.2000 3.5911 0.6812 H 1 UNL1 0.1464 34 H 2.2228 2.1905 2.6593 H 1 UNL1 0.1527 35 H 0.9983 1.0631 1.9932 H 1 UNL1 0.1719 36 H -2.0393 2.6490 0.9554 H 1 UNL1 0.1432 37 H -0.8917 1.3914 1.5293 H 1 UNL1 0.1495 38 H 0.0706 4.2743 -1.0293 H 1 UNL1 0.1338 39 H -1.3164 4.7600 0.0113 H 1 UNL1 0.1477 40 H 4.6702 1.3478 2.4477 H 1 UNL1 0.1933 41 H 0.8096 0.0895 -0.4605 H 1 UNL1 0.3644 42 H 1.3543 5.5727 0.4359 H 1 UNL1 0.3104 43 H -3.8140 1.9027 -1.9542 H 1 UNL1 0.3255 44 H 0.0554 -1.0608 -2.4136 H 1 UNL1 0.3232 45 H 0.9551 -2.3387 -3.0774 H 1 UNL1 0.3120 46 H -3.0445 -2.3557 -1.3611 H 1 UNL1 0.3239 47 H -0.1073 -2.6436 -0.5116 H 1 UNL1 0.3405 48 H 0.8638 -1.2452 1.8576 H 1 UNL1 0.3239 @BOND 1 45 20 1 2 8 1 2 3 44 20 1 4 20 30 1 5 43 7 1 6 19 30 ar 7 19 29 ar 8 7 1 1 9 30 17 ar 10 1 6 1 11 1 4 1 12 9 29 2 13 46 11 1 14 29 28 ar 15 38 25 1 16 11 2 1 17 17 41 1 18 17 26 ar 19 6 2 1 20 4 24 1 21 47 13 1 22 32 22 1 23 28 26 ar 24 28 18 ar 25 25 39 1 26 25 5 1 27 25 21 1 28 26 16 ar 29 13 3 1 30 2 12 2 31 2 10 1 32 42 5 1 33 33 22 1 34 22 21 1 35 22 23 1 36 24 36 1 37 24 21 1 38 24 37 1 39 18 27 ar 40 21 31 1 41 16 27 ar 42 16 23 1 43 10 3 1 44 14 3 1 45 14 48 1 46 3 15 2 47 27 40 1 48 23 35 1 49 23 34 1