@MOLECULE o-[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-2-({[(s)-({(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydro-1(2h)-pyrimidinyl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydro-3-furanyl}oxy)(sulfan yl)phosphoryl]oxy}methyl)-4-hydroxytetrahydro-3-furanyl] dihydrogen (r)-phosphorothioate (non-preferred name) 48 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.8817 5.3658 1.3651 O.2 1 UNL1 -0.3220 2 C -5.2196 4.5130 0.8488 C.2 1 UNL1 0.5766 3 C -5.2257 3.0795 1.4982 C.ar 1 UNL1 0.1672 4 N -5.7766 2.4937 2.5104 N.ar 1 UNL1 -0.5223 5 C -5.4704 1.1218 2.6216 C.ar 1 UNL1 0.6372 6 N -4.4467 4.6586 -0.2637 N.am 1 UNL1 -0.6100 7 C -3.7032 3.7093 -0.8477 C.1 1 UNL1 0.5748 8 N -2.8427 3.9164 -1.8170 N.2 1 UNL1 -0.5144 9 N -3.7749 2.2950 -0.3822 N.pl3 1 UNL1 -0.4552 10 C -4.4045 2.0787 0.6948 C.ar 1 UNL1 0.1904 11 N -4.5714 0.8349 1.4238 N.ar 1 UNL1 -0.5156 12 C -3.8758 -0.2478 1.0962 C.3 1 UNL1 0.3268 13 C -3.8691 -1.6985 1.6364 C.2 1 UNL1 0.3045 14 O -4.5066 -2.1090 2.5403 O.2 1 UNL1 -0.1728 15 C -2.8254 -2.3772 0.6983 C.2 1 UNL1 0.4000 16 O -2.6393 -3.5869 0.8968 O.2 1 UNL1 -0.2444 17 P -1.7856 -4.8683 0.0238 P.3 1 UNL1 0.2290 18 S 0.0077 -4.8177 1.1888 S.3 1 UNL1 0.3658 19 O -2.6860 -5.9247 0.4763 O.3 1 UNL1 -0.2589 20 O -1.6060 -4.3148 -1.3173 O.2 1 UNL1 -0.3473 21 O -3.0274 -0.1245 0.1001 O.2 1 UNL1 -0.0506 22 C -2.3283 -1.3706 -0.1207 C.2 1 UNL1 -0.4052 23 C -1.2957 -1.1506 -1.0294 C.3 1 UNL1 0.3976 24 O -0.7747 -0.1124 -1.5069 O.3 1 UNL1 -0.1375 25 P -1.0591 1.4707 -1.1661 P.3 1 UNL1 0.1223 26 O -1.2419 1.6562 0.2893 O.2 1 UNL1 -0.3747 27 S -1.9741 2.6385 -2.6042 S.3 1 UNL1 0.5745 28 O 0.4477 2.2470 -1.5015 O.2 1 UNL1 -0.2715 29 C 1.6289 2.0851 -1.1153 C.2 1 UNL1 0.3916 30 C 2.3986 0.9547 -0.8059 C.2 1 UNL1 -0.3361 31 C 2.0489 -0.3565 -0.7899 C.3 1 UNL1 0.4544 32 O 1.7886 -1.5056 -0.7939 O.3 1 UNL1 0.1209 33 P 1.7058 -3.1944 -0.7928 P.3 1 UNL1 0.1772 34 S 1.6918 -4.6207 -2.3288 S.3 1 UNL1 0.2859 35 O 0.8305 -3.4625 0.4880 O.3 1 UNL1 -0.3645 36 O 2.9452 -4.2216 -1.0019 O.3 1 UNL1 -0.3098 37 O 3.7338 1.2772 -0.4656 O.2 1 UNL1 -0.2311 38 C 2.5645 3.2964 -0.9741 C.2 1 UNL1 0.3149 39 O 2.3335 4.4437 -1.1579 O.2 1 UNL1 -0.1646 40 C 3.8653 2.6527 -0.5358 C.2 1 UNL1 0.2659 41 N 4.9596 3.2440 -0.2611 N.2 1 UNL1 -0.2842 42 C 7.8828 0.8259 3.0643 C.1 1 UNL1 0.6119 43 O 7.4383 0.3657 4.0418 O.2 1 UNL1 -0.2863 44 C 6.1014 2.6820 0.1256 C.1 1 UNL1 0.1861 45 C 7.1981 2.3049 0.4985 C.1 1 UNL1 -0.2595 46 C 8.5016 1.8864 0.8959 C.2 1 UNL1 0.6972 47 N 8.5781 1.2183 2.1328 N.am 1 UNL1 -0.6006 48 O 9.5130 2.0484 0.2693 O.2 1 UNL1 -0.3336 @BOND 1 27 8 1 2 27 25 1 3 34 36 1 4 34 33 1 5 8 7 2 6 24 25 1 7 24 23 1 8 28 25 1 9 28 29 1 10 20 17 2 11 25 26 2 12 39 38 2 13 29 38 1 14 29 30 2 15 23 22 1 16 36 33 1 17 38 40 1 18 7 9 1 19 7 6 2 20 30 31 1 21 30 37 1 22 32 33 1 23 32 31 1 24 33 35 1 25 40 37 1 26 40 41 2 27 9 10 1 28 6 2 1 29 41 44 1 30 22 21 1 31 22 15 2 32 17 19 1 33 17 16 1 34 17 18 1 35 21 12 1 36 44 45 3 37 48 46 2 38 35 18 1 39 45 46 1 40 10 11 ar 41 10 3 ar 42 15 16 1 43 15 13 1 44 2 1 2 45 2 3 1 46 46 47 1 47 12 11 1 48 12 13 1 49 11 5 ar 50 3 4 ar 51 13 14 2 52 47 42 2 53 4 5 ar 54 42 43 2