@MOLECULE (2s)-2-amino-4-({[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9h-purin-9-yl)tetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S1 0.5887 -2.9390 0.6567 S.3 1 <1> 0.0044 2 O1 -2.2618 -1.5813 1.1034 O.3 1 <1> -0.3883 3 O2 -4.3760 -2.3923 -0.7938 O.3 1 <1> -0.5250 4 O3 -4.2361 0.2734 -1.0640 O.3 1 <1> -0.5390 5 O4 1.7296 3.8225 0.4360 O.2 1 <1> -0.3922 6 O5 4.4415 -0.2901 -2.0057 O.3 1 <1> -0.5289 7 O6 5.2634 -1.6405 -0.4737 O.2 1 <1> -0.4841 8 N1 -1.5600 0.6072 0.9494 N.ar 1 <1> -0.3914 9 N2 0.4625 1.2942 1.7077 N.ar 1 <1> -0.3180 10 N3 -2.0327 2.5570 -0.5596 N.ar 1 <1> -0.5079 11 N4 2.7150 0.8773 -0.4316 N.3 1 <1> -0.6634 12 N5 -0.2977 4.2058 -0.5488 N.ar 1 <1> -0.5240 13 C1 -3.0832 -1.9259 -1.0630 C.3 1 <1> 0.0532 14 C2 -3.0392 -0.3916 -0.8245 C.3 1 <1> 0.0250 15 C3 -2.0516 -2.4372 -0.0271 C.3 1 <1> 0.0665 16 C4 -2.6751 -0.2968 0.6933 C.3 1 <1> 0.2237 17 C5 -0.6390 -2.3291 -0.5717 C.3 1 <1> -0.3997 18 C6 -1.2749 1.8101 0.3185 C.ar 1 <1> 0.2168 19 C7 -0.4578 0.3381 1.8054 C.ar 1 <1> 0.1275 20 C8 0.0001 2.2161 0.7791 C.ar 1 <1> -0.1943 21 C9 2.1391 -2.1876 0.0139 C.3 1 <1> -0.3212 22 C10 2.7607 -1.2045 1.0031 C.3 1 <1> -0.2962 23 C11 3.5614 -0.0979 0.2892 C.3 1 <1> -0.0494 24 C12 0.6011 3.4462 0.2668 C.ar 1 <1> 0.6033 25 C13 -1.4699 3.8067 -0.9115 C.ar 1 <1> 0.3198 26 C14 4.4986 -0.7514 -0.7395 C.2 1 <1> 0.6105 27 H1 -2.9033 -2.2288 -2.1121 H 1 <1> 0.1766 28 H2 -2.3021 0.1056 -1.4915 H 1 <1> 0.1658 29 H3 -2.2994 -3.4462 0.3756 H 1 <1> 0.1801 30 H4 -3.5414 -0.0302 1.3504 H 1 <1> 0.1764 31 H5 -0.5370 -2.9319 -1.4964 H 1 <1> 0.1768 32 H6 -0.3970 -1.2859 -0.8447 H 1 <1> 0.1624 33 H7 -4.5327 -2.4781 0.1760 H 1 <1> 0.3304 34 H8 -5.0042 -0.3548 -1.0196 H 1 <1> 0.3567 35 H9 -0.4290 -0.5376 2.4417 H 1 <1> 0.2221 36 H10 2.8489 -3.0187 -0.1916 H 1 <1> 0.1815 37 H11 1.9566 -1.7126 -0.9671 H 1 <1> 0.1622 38 H12 3.4376 -1.7472 1.6993 H 1 <1> 0.1691 39 H13 2.0051 -0.7250 1.6607 H 1 <1> 0.1757 40 H14 -2.9616 2.2602 -0.8337 H 1 <1> 0.3463 41 H15 4.2079 0.4306 1.0428 H 1 <1> 0.1725 42 H16 -2.1099 4.4348 -1.5558 H 1 <1> 0.1968 43 H17 3.7770 0.4600 -2.1012 H 1 <1> 0.3758 44 H18 1.7363 0.6404 -0.3894 H 1 <1> 0.2557 45 H19 2.7901 1.8157 -0.0431 H 1 <1> 0.2891 @BOND 1 27 13 1 2 43 6 1 3 6 26 1 4 42 25 1 5 31 17 1 6 28 14 1 7 4 34 1 8 4 14 1 9 13 14 1 10 13 3 1 11 13 15 1 12 37 21 1 13 25 10 ar 14 25 12 ar 15 32 17 1 16 40 10 1 17 14 16 1 18 3 33 1 19 26 7 2 20 26 23 1 21 17 15 1 22 17 1 1 23 10 18 ar 24 12 24 ar 25 11 44 1 26 11 45 1 27 11 23 1 28 36 21 1 29 15 29 1 30 15 2 1 31 21 1 1 32 21 22 1 33 24 5 2 34 24 20 ar 35 23 22 1 36 23 41 1 37 18 20 ar 38 18 8 ar 39 16 8 1 40 16 2 1 41 16 30 1 42 20 9 ar 43 8 19 ar 44 22 39 1 45 22 38 1 46 9 19 ar 47 19 35 1