@MOLECULE (2s)-2-amino-4-({[(2s,3s,4s,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C1 1.8764 -1.1320 -0.8452 C.3 1 <1> 0.2439 2 C2 2.0408 -2.4092 0.0363 C.3 1 <1> 0.0408 3 C3 0.6200 -2.7032 0.5672 C.3 1 <1> 0.0744 4 C4 -0.2936 -1.6346 -0.0717 C.3 1 <1> 0.0943 5 C5 -6.1789 0.2872 0.3327 C.3 1 <1> -0.0056 6 C6 2.0752 1.0940 0.4785 C.ar 1 <1> 0.1623 7 C7 6.0997 0.1031 -1.1418 C.ar 1 <1> 0.2993 8 C8 -0.9750 -0.7668 0.9746 C.3 1 <1> -0.3857 9 C9 -3.7238 -0.0465 0.7052 C.3 1 <1> -0.3182 10 C10 -4.7642 0.7500 -0.0764 C.3 1 <1> -0.2675 11 H1 3.6622 -1.7448 0.9625 H 1 <1> 0.3391 12 H2 0.6002 -4.6846 0.5062 H 1 <1> 0.3277 13 H3 6.8900 3.4338 0.7044 H 1 <1> 0.3230 14 H4 5.2749 3.6845 1.2699 H 1 <1> 0.3293 15 H5 -7.3240 -1.4355 0.1940 H 1 <1> 0.2668 16 H6 -6.2168 -1.2941 -1.0093 H 1 <1> 0.2626 17 C11 5.5388 1.9833 0.1547 C.ar 1 <1> 0.4673 18 O1 -8.1578 0.8416 -0.9962 O.2 1 <1> -0.5064 19 O2 2.8309 -2.2232 1.1790 O.3 1 <1> -0.5389 20 O3 0.1513 -3.9331 0.0651 O.3 1 <1> -0.5473 21 O4 -6.9917 2.4900 -0.0433 O.3 1 <1> -0.5538 22 C12 -7.2214 1.1873 -0.3266 C.2 1 <1> 0.5726 23 H7 -7.6538 3.1095 -0.4440 H 1 <1> 0.3594 24 O5 0.5149 -0.8041 -0.9092 O.3 1 <1> -0.3882 25 N1 5.9368 3.1328 0.7571 N.pl3 1 <1> -0.5477 26 N2 -6.3908 -1.1188 -0.0301 N.3 1 <1> -0.6267 27 N3 3.0253 1.9746 0.7864 N.ar 1 <1> -0.3464 28 N4 4.8673 -0.4471 -1.1586 N.ar 1 <1> -0.5224 29 N5 6.4710 1.2543 -0.5307 N.ar 1 <1> -0.5701 30 S1 -2.0463 0.5008 0.1891 S.3 1 <1> 0.0068 31 C13 3.9366 0.2779 -0.4829 C.ar 1 <1> 0.2551 32 C14 4.2014 1.5061 0.2072 C.ar 1 <1> -0.1925 33 N6 2.5847 0.0231 -0.2977 N.ar 1 <1> -0.3709 34 H8 2.2035 -1.2832 -1.9109 H 1 <1> 0.1799 35 H9 2.4625 -3.2532 -0.5510 H 1 <1> 0.1602 36 H10 0.5958 -2.7178 1.6775 H 1 <1> 0.1544 37 H11 -1.0139 -2.1051 -0.7884 H 1 <1> 0.1795 38 H12 1.0319 1.1627 0.7481 H 1 <1> 0.2088 39 H13 -1.5626 -1.3965 1.6677 H 1 <1> 0.1690 40 H14 -0.2288 -0.2372 1.6000 H 1 <1> 0.1743 41 H15 6.8961 -0.4382 -1.6833 H 1 <1> 0.2013 42 H16 -3.8484 0.1021 1.7913 H 1 <1> 0.1527 43 H17 -3.8524 -1.1317 0.5173 H 1 <1> 0.1750 44 H18 -4.6247 0.6275 -1.1703 H 1 <1> 0.1599 45 H19 -4.6670 1.8405 0.1227 H 1 <1> 0.1718 46 H20 -6.2975 0.3808 1.4496 H 1 <1> 0.1771 @BOND 1 34 1 1 2 41 7 1 3 44 10 1 4 28 7 ar 5 28 31 ar 6 7 29 ar 7 16 26 1 8 18 22 2 9 24 1 1 10 24 4 1 11 1 33 1 12 1 2 1 13 37 4 1 14 35 2 1 15 29 17 ar 16 31 33 ar 17 31 32 ar 18 23 21 1 19 22 21 1 20 22 5 1 21 33 6 ar 22 10 45 1 23 10 5 1 24 10 9 1 25 4 3 1 26 4 8 1 27 26 15 1 28 26 5 1 29 2 3 1 30 2 19 1 31 20 12 1 32 20 3 1 33 17 32 ar 34 17 25 1 35 30 9 1 36 30 8 1 37 32 27 ar 38 5 46 1 39 6 38 1 40 6 27 ar 41 43 9 1 42 3 36 1 43 13 25 1 44 9 42 1 45 25 14 1 46 11 19 1 47 8 40 1 48 8 39 1