@MOLECULE 2-iodo-4-nitro-6-(((9-beta-d-ribofuranosyl-9h-purin-6-yl)thio)methyl)phenol 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 I -6.1559 1.4727 0.6114 I 1 UNL111111 0.0457 2 S -0.0688 0.0813 -0.1840 S.3 1 UNL111111 0.1964 3 O4* 6.6574 -0.5743 -0.4736 O.3 1 UNL111111 -0.3927 4 O2* 8.2288 2.1449 0.1019 O.3 1 UNL111111 -0.5079 5 O3* 9.1590 0.1834 1.4559 O.3 1 UNL111111 -0.5290 6 O5* 5.6414 -2.7840 0.5941 O.3 1 UNL111111 -0.5063 7 O -3.1049 1.6848 -0.9229 O.3 1 UNL111111 -0.4299 8 O -3.4656 -4.4627 -0.2162 O.2 1 UNL111111 -0.3932 9 O -5.3387 -3.9227 0.6969 O.2 1 UNL111111 -0.4024 10 N 4.8786 0.8585 -0.0679 N.pl3 1 UNL111111 -0.3859 11 N 2.9381 0.6315 1.1159 N.2 1 UNL111111 -0.3125 12 N 3.9402 0.5396 -2.3459 N.2 1 UNL111111 -0.4440 13 N 1.5548 0.1628 -2.3202 N.2 1 UNL111111 -0.4915 14 N -4.2903 -3.6379 0.1404 N.pl3 1 UNL111111 0.6373 15 C2* 7.1990 1.4239 0.7041 C.3 1 UNL111111 0.0366 16 C1* 6.2998 0.7819 -0.3883 C.3 1 UNL111111 0.2320 17 C3* 7.7540 0.2067 1.5040 C.3 1 UNL111111 0.0396 18 C4* 7.2931 -1.0351 0.7182 C.3 1 UNL111111 0.0254 19 C5* 6.2950 -1.9137 1.4875 C.3 1 UNL111111 -0.0494 20 C 3.8709 0.6166 -0.9975 C.2 1 UNL111111 0.2618 21 C 4.2477 0.8281 1.2073 C.2 1 UNL111111 0.1325 22 C 2.6477 0.4874 -0.2399 C.2 1 UNL111111 -0.1156 23 C 1.4768 0.2540 -0.9817 C.2 1 UNL111111 0.1725 24 C 2.7575 0.3073 -2.9469 C.1 1 UNL111111 0.2590 25 C -1.2461 -0.1287 -1.5854 C.3 1 UNL111111 -0.3168 26 C -2.5262 -0.5404 -0.9653 C.ar 1 UNL111111 -0.0979 27 C -3.4875 0.4355 -0.6017 C.ar 1 UNL111111 0.3158 28 C -2.8002 -1.8779 -0.7196 C.ar 1 UNL111111 -0.0293 29 C -4.0109 -2.2355 -0.1125 C.ar 1 UNL111111 -0.1514 30 C -4.6912 0.0687 0.0146 C.ar 1 UNL111111 -0.2599 31 C -4.9536 -1.2753 0.2595 C.ar 1 UNL111111 -0.0255 32 H2* 6.6849 2.1851 1.3242 H 1 UNL111111 0.1665 33 H1* 6.4705 1.1888 -1.4235 H 1 UNL111111 0.2017 34 H3* 7.4358 0.2097 2.5643 H 1 UNL111111 0.1363 35 H4* 8.1528 -1.6344 0.3324 H 1 UNL111111 0.1863 36 H5*1 5.5354 -1.3267 2.0325 H 1 UNL111111 0.1190 37 H5*2 6.8093 -2.5955 2.1921 H 1 UNL111111 0.1558 38 H2* 8.8361 1.5435 -0.4017 H 1 UNL111111 0.3381 39 H3* 9.5317 1.0283 1.8011 H 1 UNL111111 0.3312 40 H 4.7935 0.9893 2.1242 H 1 UNL111111 0.1935 41 H5* 5.2369 -2.2517 -0.1303 H 1 UNL111111 0.3231 42 H 2.7551 0.2255 -4.0480 H 1 UNL111111 0.2087 43 H -0.8574 -0.8733 -2.3142 H 1 UNL111111 0.1953 44 H -1.3245 0.8168 -2.1644 H 1 UNL111111 0.1923 45 H -2.0732 -2.6571 -0.9917 H 1 UNL111111 0.2033 46 H -5.8864 -1.6064 0.7401 H 1 UNL111111 0.1984 47 H -3.7328 2.3995 -0.6464 H 1 UNL111111 0.3369 @BOND 1 42 24 1 2 24 12 2 3 24 13 2 4 12 20 2 5 13 23 2 6 43 25 1 7 44 25 1 8 25 26 1 9 25 2 1 10 33 16 1 11 20 22 1 12 20 10 1 13 45 28 1 14 23 22 1 15 23 2 1 16 26 28 ar 17 26 27 ar 18 7 47 1 19 7 27 1 20 28 29 ar 21 27 30 ar 22 3 16 1 23 3 18 1 24 38 4 1 25 16 10 1 26 16 15 1 27 22 11 2 28 8 14 2 29 41 6 1 30 29 14 1 31 29 31 ar 32 10 21 1 33 30 31 ar 34 30 1 1 35 4 15 1 36 14 9 2 37 31 46 1 38 35 18 1 39 6 19 1 40 15 32 1 41 15 17 1 42 18 19 1 43 18 17 1 44 11 21 2 45 21 40 1 46 5 17 1 47 5 39 1 48 19 36 1 49 19 37 1 50 17 34 1