@MOLECULE 2-amino-4-[{[5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(ethyl)sulfonio]butanoate 28 28 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 2.7620 1.7419 -0.8359 S.3 1 UNL1 2.0054 2 O -0.8620 1.7373 -0.7014 O.3 1 UNL1 -0.0917 3 O 0.3787 3.5093 2.0038 O.2 1 UNL1 -0.2975 4 O -2.5615 2.9142 2.1934 O.2 1 UNL1 -0.4109 5 O 1.6510 -5.1789 0.1953 O.2 1 UNL1 -0.2732 6 O 2.2892 -2.9386 0.0098 O.2 1 UNL1 -0.4214 7 N -3.0095 0.9915 -0.3173 N.ar 1 UNL1 -0.3665 8 N -4.8782 -0.0995 -1.0367 N.ar 1 UNL1 -0.4282 9 N -1.6185 -0.8626 0.2430 N.pl3 1 UNL1 -0.3490 10 N 4.9557 -2.6604 1.4280 N.1 1 UNL1 -0.1062 11 N -0.7022 -3.1756 0.4703 N.1 1 UNL1 -0.2566 12 N -4.5001 -3.5737 -0.7006 N.1 1 UNL1 -0.1111 13 C 0.1575 2.2025 -0.0244 C.3 1 UNL1 0.3523 14 C -0.3218 2.8995 1.2658 C.2 1 UNL1 0.2968 15 C -1.8418 2.5747 1.2915 C.2 1 UNL1 0.3809 16 C -2.0668 1.9099 0.0731 C.3 1 UNL1 -0.2365 17 C 1.4191 2.0106 -0.4476 C.3 1 UNL1 -0.8695 18 C 3.4305 0.3871 -0.1389 C.1 1 UNL1 -0.3952 19 C 3.7486 2.4141 -1.7257 C.1 1 UNL1 -1.1843 20 C -2.7502 -0.4248 -0.1589 C.ar 1 UNL1 0.2831 21 C 3.9083 -0.6072 0.3693 C.1 1 UNL1 0.1803 22 C -4.2569 1.2494 -0.8610 C.ar 1 UNL1 0.5344 23 C -4.0777 -1.0371 -0.6643 C.ar 1 UNL1 0.1513 24 C 4.4731 -1.7240 0.9456 C.1 1 UNL1 0.1123 25 C 4.5793 3.0100 -2.4952 C.1 1 UNL1 0.4972 26 C -4.3071 -2.4339 -0.6848 C.1 1 UNL1 0.0654 27 C 1.9384 -4.0550 0.1098 C.1 1 UNL1 0.6936 28 C -1.2246 -2.1444 0.3460 C.1 1 UNL1 0.2445 @BOND 1 25 19 3 2 19 1 1 3 8 22 ar 4 8 23 ar 5 22 7 ar 6 1 17 1 7 1 18 1 8 2 13 1 9 2 16 1 10 12 26 3 11 26 23 1 12 23 20 ar 13 17 13 1 14 7 20 ar 15 7 16 1 16 20 9 1 17 18 21 3 18 13 14 1 19 6 27 2 20 16 15 1 21 27 5 2 22 9 28 1 23 28 11 3 24 21 24 1 25 24 10 3 26 14 15 1 27 14 3 2 28 15 4 2