@MOLECULE [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-[3-carbamoyl-4-[(1r)-1-hydroxy-2-oxo-3-phosphonooxy-propyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 54 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 0.4893 -2.7863 1.3753 N.ar 1 UNL1 -0.5732 2 C -0.5353 -3.5664 0.7140 C.ar 1 UNL1 0.2986 3 C 0.7027 -1.4248 1.1709 C.3 1 UNL1 0.3656 4 C 1.1786 -3.5586 2.3692 C.ar 1 UNL1 0.6136 5 C -0.4253 -4.9136 1.4617 C.ar 1 UNL1 0.2201 6 N -1.2174 -3.0970 -0.2551 N.pl3 1 UNL1 -0.3114 7 O -2.3914 -2.0772 1.9936 O.2 1 UNL1 -0.4536 8 C -0.3350 -0.6014 0.4319 C.2 1 UNL1 0.2852 9 N 0.5238 -4.8661 2.3350 N.ar 1 UNL1 -0.4484 10 C -1.2836 -6.0033 1.1780 C.1 1 UNL1 0.0425 11 C -2.1812 -3.7494 -0.9450 C.1 1 UNL1 0.1946 12 C -2.5988 -0.9683 1.5640 C.2 1 UNL1 0.1893 13 C -1.4108 -0.0479 1.3507 C.2 1 UNL1 0.2869 14 N -3.0239 -4.1898 -1.6101 N.1 1 UNL1 -0.1373 15 N -1.9845 -6.8959 0.9591 N.1 1 UNL1 -0.0626 16 C -4.0135 -0.3880 1.4246 C.3 1 UNL1 0.3815 17 O -1.2941 1.0372 1.8475 O.2 1 UNL1 -0.3567 18 O -4.6190 -0.2727 0.3528 O.3 1 UNL1 -0.2910 19 O -3.4585 3.1163 -0.1155 O.2 1 UNL1 -0.0933 20 C -2.8724 3.6092 0.8819 C.2 1 UNL1 0.3213 21 C -1.5650 3.7402 1.2932 C.2 1 UNL1 -0.4737 22 O -0.6155 3.1510 0.3968 O.2 1 UNL1 0.1416 23 C -0.9494 4.2875 2.4460 C.2 1 UNL1 0.4143 24 C 0.5808 3.2717 0.8796 C.3 1 UNL1 0.2158 25 C 0.5853 4.0211 2.2331 C.2 1 UNL1 0.2768 26 O -1.3462 4.8526 3.4204 O.2 1 UNL1 -0.3309 27 N 1.5940 2.7021 0.1486 N.pl3 1 UNL1 -0.1911 28 O 1.5440 4.2789 2.8700 O.2 1 UNL1 -0.2063 29 C 1.3196 1.7341 -0.8198 C.3 1 UNL1 0.1994 30 C 2.9246 2.9611 0.2566 C.2 1 UNL1 -0.0632 31 C 2.4538 1.1487 -1.5855 C.2 1 UNL1 0.1076 32 C 3.8580 2.4555 -0.3988 C.2 1 UNL1 0.0238 33 C 3.8112 1.4724 -1.3808 C.2 1 UNL1 -0.0771 34 C 1.0717 -0.3340 -2.8687 C.1 1 UNL1 0.6354 35 O 0.2739 -0.9958 -3.3894 O.2 1 UNL1 -0.2092 36 N 2.1518 0.2170 -2.5495 N.2 1 UNL1 -0.5125 37 O -3.4734 0.8589 -1.6539 O.3 1 UNL1 0.0569 38 O -5.5068 -0.9315 -1.8765 O.2 1 UNL1 -0.1340 39 O -4.0258 2.2059 -2.4930 O.3 1 UNL1 -0.0816 40 P -2.8990 2.4418 -1.4634 P.3 1 UNL1 0.2830 41 O -1.5020 2.6482 -1.8050 O.2 1 UNL1 -0.3176 42 P -4.2946 -0.5274 -1.2324 P.3 1 UNL1 0.3803 43 O -2.8457 -0.8791 -1.3294 O.3 1 UNL1 -0.1526 44 O -0.2445 -0.3437 -0.7305 O.2 1 UNL1 -0.2697 45 C 4.9694 0.8250 -2.0215 C.2 1 UNL1 0.3848 46 C 4.9629 -0.6978 -1.9322 C.2 1 UNL1 0.2899 47 O 5.8754 1.4220 -2.5281 O.2 1 UNL1 -0.3013 48 O 4.8854 -1.4203 -2.8770 O.2 1 UNL1 -0.2680 49 C 5.0487 -1.2391 -0.4992 C.2 1 UNL1 0.5206 50 O 5.9223 -1.9028 -0.0365 O.2 1 UNL1 -0.3739 51 P 3.3645 -0.5671 1.5873 P.3 1 UNL1 0.2528 52 O 4.3188 -0.6283 2.6989 O.2 1 UNL1 -0.1564 53 O 3.9319 -0.8315 0.1333 O.3 1 UNL1 -0.4254 54 O 1.7846 -0.8627 1.5060 O.3 1 UNL1 -0.1102 @BOND 1 35 34 2 2 48 46 2 3 34 36 2 4 36 31 1 5 47 45 2 6 39 37 1 7 39 40 1 8 45 46 1 9 45 33 1 10 46 49 1 11 38 42 2 12 41 40 2 13 37 42 1 14 14 11 3 15 31 33 2 16 31 29 1 17 40 19 1 18 33 32 1 19 43 42 1 20 42 18 1 21 11 6 1 22 29 27 1 23 44 8 2 24 49 50 2 25 49 53 1 26 32 30 2 27 6 2 1 28 19 20 1 29 53 51 1 30 27 30 1 31 27 24 1 32 18 16 1 33 22 24 1 34 22 21 1 35 8 3 1 36 8 13 1 37 2 1 ar 38 2 5 ar 39 24 25 1 40 20 21 2 41 15 10 3 42 3 1 1 43 3 54 1 44 10 5 1 45 21 23 1 46 13 12 1 47 13 17 2 48 1 4 ar 49 16 12 1 50 5 9 ar 51 54 51 1 52 12 7 2 53 51 52 2 54 25 23 1 55 25 28 2 56 9 4 ar 57 23 26 2