@MOLECULE [(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxo-butyl)sulfanyl-purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 BR -8.6384 -0.8999 0.1296 Br 1 UNL1111111 -0.0423 2 S -2.3186 1.7807 -1.0761 S.3 1 UNL1111111 0.2227 3 P 5.7015 0.7732 -1.1875 P.3 1 UNL1111111 0.3761 4 P 6.0736 -2.0351 0.1188 P.3 1 UNL1111111 0.4033 5 O 1.2369 2.2464 -0.4885 O.3 1 UNL1111111 -0.4264 6 O 0.9028 3.1076 2.6880 O.3 1 UNL1111111 -0.5412 7 O 3.1932 3.6185 1.6084 O.3 1 UNL1111111 -0.5434 8 O 4.1739 0.8175 -1.6181 O.3 1 UNL1111111 -0.1897 9 O 6.0283 -0.6177 -0.5488 O.3 1 UNL1111111 -0.3799 10 O 5.7705 1.7525 0.0625 O.3 1 UNL1111111 -0.3436 11 O 6.5437 1.0228 -2.3390 O.2 1 UNL1111111 -0.1985 12 O -4.9477 1.9607 0.3726 O.2 1 UNL1111111 -0.3613 13 O 4.5789 -2.5088 0.3320 O.3 1 UNL1111111 -0.3032 14 O 6.5726 -2.9253 -1.1039 O.3 1 UNL1111111 -0.3690 15 O 6.8482 -2.0602 1.3374 O.2 1 UNL1111111 -0.1904 16 O -6.6256 0.1474 -1.8988 O.2 1 UNL1111111 -0.3581 17 N -0.2259 0.7210 0.4600 N.pl3 1 UNL1111111 -0.3591 18 N -1.6893 -0.8036 -0.4227 N.2 1 UNL1111111 -0.3859 19 N 1.3744 -0.9017 1.4723 N.2 1 UNL1111111 -0.5265 20 N 0.7263 -3.2081 1.1504 N.2 1 UNL1111111 -0.5704 21 N -1.1965 -3.8574 -0.0109 N.pl3 1 UNL1111111 -0.5495 22 C 1.3789 2.0535 1.8956 C.3 1 UNL1111111 0.0395 23 C 2.7956 2.3046 1.3032 C.3 1 UNL1111111 0.0723 24 C 0.4463 2.0059 0.6523 C.3 1 UNL1111111 0.2488 25 C 2.6326 2.0888 -0.2118 C.3 1 UNL1111111 0.0297 26 C 3.0755 0.7009 -0.7015 C.3 1 UNL1111111 -0.0734 27 C 0.2559 -0.5436 0.7909 C.2 1 UNL1111111 0.2836 28 C -1.3944 0.4948 -0.3137 C.2 1 UNL1111111 0.1441 29 C -0.6832 -1.4859 0.2524 C.2 1 UNL1111111 -0.1968 30 C -0.4042 -2.8626 0.4630 C.2 1 UNL1111111 0.4575 31 C 1.5487 -2.2333 1.6076 C.1 1 UNL1111111 0.3072 32 C -3.8676 0.9175 -1.5053 C.3 1 UNL1111111 -0.4476 33 C -4.9660 1.1791 -0.5367 C.2 1 UNL1111111 0.3682 34 C -6.2417 0.3538 -0.7824 C.2 1 UNL1111111 0.3493 35 C -6.8996 -0.1096 0.4725 C.3 1 UNL1111111 -0.3659 36 H 1.3313 1.1491 2.5401 H 1 UNL1111111 0.1882 37 H 3.5876 1.6806 1.7710 H 1 UNL1111111 0.1878 38 H -0.3151 2.8315 0.6720 H 1 UNL1111111 0.1862 39 H 3.0994 2.9061 -0.8122 H 1 UNL1111111 0.1757 40 H 2.3074 0.2805 -1.3956 H 1 UNL1111111 0.1533 41 H 3.2133 -0.0149 0.1346 H 1 UNL1111111 0.1711 42 H 1.6253 3.7504 2.8862 H 1 UNL1111111 0.3404 43 H 2.7301 4.2744 1.0420 H 1 UNL1111111 0.3230 44 H 2.4676 -2.5658 2.1321 H 1 UNL1111111 0.2194 45 H -4.1752 1.2461 -2.5270 H 1 UNL1111111 0.2121 46 H -3.6936 -0.1823 -1.6226 H 1 UNL1111111 0.2249 47 H -2.0356 -3.6349 -0.5103 H 1 UNL1111111 0.3269 48 H -0.9626 -4.8183 0.1532 H 1 UNL1111111 0.3258 49 H 6.5118 1.4321 0.7005 H 1 UNL1111111 0.3325 50 H -6.2877 -0.8705 0.9949 H 1 UNL1111111 0.1955 51 H -7.0481 0.7321 1.1802 H 1 UNL1111111 0.2046 52 H 4.1289 -2.6458 -0.5812 H 1 UNL1111111 0.3133 53 H 7.0482 -2.3207 -1.7868 H 1 UNL1111111 0.3392 @BOND 1 11 3 2 2 45 32 1 3 53 14 1 4 16 34 2 5 8 3 1 6 8 26 1 7 46 32 1 8 32 2 1 9 32 33 1 10 40 26 1 11 3 9 1 12 3 10 1 13 14 4 1 14 2 28 1 15 39 25 1 16 26 25 1 17 26 41 1 18 34 33 1 19 34 35 1 20 9 4 1 21 5 25 1 22 5 24 1 23 52 13 1 24 33 12 2 25 18 28 2 26 18 29 2 27 25 23 1 28 47 21 1 29 28 17 1 30 10 49 1 31 4 13 1 32 4 15 2 33 21 48 1 34 21 30 1 35 29 30 1 36 29 27 1 37 1 35 1 38 17 24 1 39 17 27 1 40 24 38 1 41 24 22 1 42 30 20 2 43 35 50 1 44 35 51 1 45 27 19 2 46 43 7 1 47 23 7 1 48 23 37 1 49 23 22 1 50 20 31 2 51 19 31 2 52 31 44 1 53 22 36 1 54 22 6 1 55 6 42 1