@MOLECULE 2-amino-7-[2-deoxy-5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-d-erythro-pentofuranosyl]-1,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -2.4248 2.3789 -0.2353 P.3 1 UNL1 0.3817 2 P -3.3598 0.1822 1.7093 P.3 1 UNL1 0.4068 3 P -4.1386 -1.6173 -0.6651 P.3 1 UNL1 0.3970 4 O 1.0143 -0.4682 -1.8486 O.3 1 UNL1 -0.4115 5 O -0.5941 -2.6458 -0.4418 O.3 1 UNL1 -0.5640 6 O -1.1097 1.8148 -0.9375 O.3 1 UNL1 -0.2570 7 O -2.6814 1.3949 0.9620 O.3 1 UNL1 -0.3268 8 O -1.9911 3.6713 0.5786 O.3 1 UNL1 -0.3141 9 O 7.0754 1.9786 0.3455 O.2 1 UNL1 -0.4148 10 O -3.3993 2.6299 -1.2777 O.2 1 UNL1 -0.2140 11 O -4.0541 -0.6564 0.5884 O.3 1 UNL1 -0.2764 12 O -4.6401 0.7928 2.4061 O.3 1 UNL1 -0.2656 13 O -2.3832 -0.3667 2.6239 O.2 1 UNL1 -0.2023 14 O -3.3274 -0.9299 -1.8479 O.3 1 UNL1 -0.3989 15 O -3.2794 -2.9031 -0.3870 O.3 1 UNL1 -0.2973 16 O -5.5562 -1.8610 -0.8412 O.2 1 UNL1 -0.1927 17 N 3.1487 -0.1167 -1.0116 N.ar 1 UNL1 -0.3402 18 N 4.7600 -1.4122 0.3793 N.ar 1 UNL1 -0.5493 19 N 6.7555 -0.1796 0.9839 N.ar 1 UNL1 -0.6099 20 N 6.3930 -2.3584 1.8067 N.pl3 1 UNL1 -0.6156 21 C 2.0970 -1.1150 -1.2264 C.3 1 UNL1 0.2838 22 C 0.0492 -1.4879 0.0402 C.3 1 UNL1 0.1472 23 C 1.5750 -1.7308 0.0891 C.3 1 UNL1 -0.4306 24 C -0.0953 -0.3202 -0.9499 C.3 1 UNL1 0.0232 25 C -0.0603 1.0733 -0.3039 C.3 1 UNL1 -0.0568 26 C 4.3140 -0.2712 -0.2829 C.ar 1 UNL1 0.2525 27 C 3.1716 1.1753 -1.5790 C.ar 1 UNL1 -0.0828 28 C 5.0678 0.9177 -0.3644 C.ar 1 UNL1 -0.2976 29 C 4.3347 1.8188 -1.1853 C.ar 1 UNL1 -0.1303 30 C 6.3510 1.0191 0.3156 C.ar 1 UNL1 0.6218 31 C 6.0123 -1.2473 1.0360 C.ar 1 UNL1 0.5712 32 H 2.4552 -1.8626 -1.9792 H 1 UNL1 0.1543 33 H -0.4164 -1.3461 1.0406 H 1 UNL1 0.1889 34 H 1.8023 -2.8048 0.1731 H 1 UNL1 0.1727 35 H 2.0003 -1.2425 0.9835 H 1 UNL1 0.1742 36 H -0.9722 -0.4307 -1.6365 H 1 UNL1 0.2034 37 H 0.8507 1.6319 -0.6213 H 1 UNL1 0.1526 38 H -0.0635 1.0272 0.8002 H 1 UNL1 0.1448 39 H 2.3757 1.5082 -2.2194 H 1 UNL1 0.1885 40 H -0.4242 -2.7871 -1.3998 H 1 UNL1 0.3350 41 H 4.6508 2.8109 -1.4433 H 1 UNL1 0.1833 42 H 4.1266 -2.1515 0.6341 H 1 UNL1 0.3202 43 H 7.2776 -2.2413 2.2938 H 1 UNL1 0.3177 44 H 6.3035 -3.2641 1.3784 H 1 UNL1 0.2913 45 H -1.7959 3.4129 1.5558 H 1 UNL1 0.3209 46 H -5.3634 0.9593 1.6825 H 1 UNL1 0.3249 47 H -3.6117 0.0524 -1.9461 H 1 UNL1 0.3483 48 H -2.2703 -2.6670 -0.3563 H 1 UNL1 0.3422 @BOND 1 39 27 1 2 32 21 1 3 47 14 1 4 4 21 1 5 4 24 1 6 14 3 1 7 36 24 1 8 27 29 ar 9 27 17 ar 10 41 29 1 11 40 5 1 12 10 1 2 13 21 17 1 14 21 23 1 15 29 28 ar 16 17 26 ar 17 24 25 1 18 24 22 1 19 6 25 1 20 6 1 1 21 16 3 2 22 3 15 1 23 3 11 1 24 37 25 1 25 5 22 1 26 15 48 1 27 28 26 ar 28 28 30 ar 29 25 38 1 30 26 18 ar 31 1 8 1 32 1 7 1 33 22 23 1 34 22 33 1 35 23 34 1 36 23 35 1 37 30 9 2 38 30 19 ar 39 18 42 1 40 18 31 ar 41 8 45 1 42 11 2 1 43 7 2 1 44 19 31 ar 45 31 20 1 46 44 20 1 47 46 12 1 48 2 12 1 49 2 13 2 50 20 43 1