@MOLECULE [(1R)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-purine-3,9-diium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-1-[(2S,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]ethyl] phosphono hydrogen phosphate 69 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 0.4257 2.3281 1.0414 P.3 1 UNL1 0.3556 2 P 2.9603 2.0680 -0.6616 P.3 1 UNL1 0.3775 3 O 0.4741 -1.0567 -0.5855 O.3 1 UNL1 -0.3352 4 O -3.2453 -0.1791 -1.0801 O.3 1 UNL1 -0.4603 5 O -0.2586 1.1676 0.1815 O.3 1 UNL1 -0.2872 6 O -1.4226 -4.0144 -0.4871 O.3 1 UNL1 -0.5419 7 O 0.9075 -4.0852 -1.6159 O.3 1 UNL1 -0.5362 8 O -2.2300 2.8523 -2.2972 O.3 1 UNL1 -0.5549 9 O 1.6725 2.6091 0.1152 O.3 1 UNL1 -0.1913 10 O 0.8849 1.6590 2.3980 O.3 1 UNL1 -0.3247 11 O -0.2820 3.5816 1.2297 O.2 1 UNL1 -0.2151 12 O -6.8609 -0.9435 -1.8183 O.2 1 UNL1 -0.4716 13 O 6.4465 -0.3757 2.4159 O.2 1 UNL1 -0.3847 14 O 3.1206 3.3662 -1.5606 O.3 1 UNL1 -0.2200 15 O 4.0980 2.2746 0.4305 O.3 1 UNL1 -0.3526 16 O 2.9421 0.8266 -1.4103 O.2 1 UNL1 -0.3208 17 N 2.5036 -1.6530 0.3261 N.ar 1 UNL1 -0.3326 18 N -5.4275 0.0869 -0.3765 N.ar 1 UNL1 -0.5167 19 N 3.4259 -1.0379 2.3101 N.ar 1 UNL1 -0.2807 20 N 4.5486 -1.4663 -1.1007 N.ar 1 UNL1 -0.5097 21 N -7.4456 -1.0020 0.4062 N.ar 1 UNL1 -0.6243 22 N 6.5225 -0.8388 0.1930 N.ar 1 UNL1 -0.6344 23 N 6.6494 -1.0744 -2.1247 N.pl3 1 UNL1 -0.6021 24 N -7.9684 -1.0283 2.6432 N.pl3 1 UNL1 -0.5840 25 C -0.7840 -1.6475 -0.2653 C.3 1 UNL1 0.0461 26 C -2.2337 0.8180 -0.9802 C.3 1 UNL1 0.0098 27 C -1.5811 0.6737 0.4184 C.3 1 UNL1 0.1182 28 C -1.4337 -0.8075 0.8278 C.3 1 UNL1 -0.3337 29 C -0.5355 -3.1152 0.1332 C.3 1 UNL1 0.0325 30 C 0.8976 -3.4178 -0.3841 C.3 1 UNL1 0.0461 31 C -2.8873 2.1927 -1.2380 C.3 1 UNL1 0.1253 32 C 1.4999 -2.0111 -0.6734 C.3 1 UNL1 0.2404 33 C -4.3002 1.8648 -1.7425 C.3 1 UNL1 -0.3790 34 C -4.4909 0.3637 -1.4808 C.3 1 UNL1 0.3095 35 C 3.8361 -1.3635 0.0891 C.ar 1 UNL1 0.2609 36 C 2.2927 -1.4031 1.7059 C.ar 1 UNL1 0.0568 37 C 4.4081 -1.0059 1.3360 C.ar 1 UNL1 -0.2138 38 C -5.0991 0.4331 0.9019 C.ar 1 UNL1 0.1950 39 C -6.6520 -0.6769 -0.6612 C.ar 1 UNL1 0.7155 40 C -5.9089 0.0944 1.9553 C.ar 1 UNL1 -0.4947 41 C 5.8394 -0.7089 1.4353 C.ar 1 UNL1 0.6112 42 C 5.9309 -1.1127 -0.9391 C.ar 1 UNL1 0.5836 43 C -7.1050 -0.6460 1.6555 C.ar 1 UNL1 0.5070 44 H -1.3680 -1.5960 -1.2190 H 1 UNL1 0.1594 45 H -1.4928 0.5773 -1.7843 H 1 UNL1 0.1807 46 H -2.1798 1.2089 1.1902 H 1 UNL1 0.1233 47 H -2.4413 -1.2191 1.0501 H 1 UNL1 0.1645 48 H -0.8536 -0.8710 1.7686 H 1 UNL1 0.1583 49 H -0.6435 -3.3162 1.2187 H 1 UNL1 0.1537 50 H 1.4999 -4.0259 0.3204 H 1 UNL1 0.1582 51 H -2.8844 2.8671 -0.3572 H 1 UNL1 0.1365 52 H 1.9249 -1.9203 -1.7048 H 1 UNL1 0.1766 53 H -4.3681 2.0880 -2.8296 H 1 UNL1 0.1949 54 H -5.0760 2.4869 -1.2690 H 1 UNL1 0.1704 55 H -4.7976 -0.2295 -2.3817 H 1 UNL1 0.1869 56 H -2.0968 -3.5419 -1.0233 H 1 UNL1 0.3360 57 H 0.0601 -4.5857 -1.7363 H 1 UNL1 0.3508 58 H -1.2868 3.0039 -2.0527 H 1 UNL1 0.3421 59 H 1.3298 -1.5259 2.1676 H 1 UNL1 0.1885 60 H -4.1675 0.9978 1.0537 H 1 UNL1 0.1689 61 H 4.0683 -1.2055 -1.9636 H 1 UNL1 0.3361 62 H -5.6718 0.3718 2.9711 H 1 UNL1 0.1842 63 H 1.4841 0.8480 2.1909 H 1 UNL1 0.3259 64 H 6.3624 -1.6453 -2.8948 H 1 UNL1 0.3036 65 H 7.6460 -0.9295 -2.0355 H 1 UNL1 0.3247 66 H -7.8093 -0.7897 3.5950 H 1 UNL1 0.3102 67 H -8.8067 -1.5293 2.4086 H 1 UNL1 0.3273 68 H 3.1223 4.1933 -0.9311 H 1 UNL1 0.3183 69 H 4.3597 1.3623 0.8204 H 1 UNL1 0.3313 @BOND 1 64 23 1 2 53 33 1 3 55 34 1 4 8 58 1 5 8 31 1 6 23 65 1 7 23 42 1 8 61 20 1 9 12 39 2 10 45 26 1 11 33 34 1 12 33 54 1 13 33 31 1 14 57 7 1 15 52 32 1 16 7 30 1 17 14 68 1 18 14 2 1 19 34 4 1 20 34 18 1 21 16 2 2 22 31 26 1 23 31 51 1 24 44 25 1 25 20 42 ar 26 20 35 ar 27 4 26 1 28 56 6 1 29 26 27 1 30 42 22 ar 31 32 3 1 32 32 30 1 33 32 17 1 34 2 9 1 35 2 15 1 36 39 18 ar 37 39 21 ar 38 3 25 1 39 6 29 1 40 30 29 1 41 30 50 1 42 18 38 ar 43 25 29 1 44 25 28 1 45 35 17 ar 46 35 37 ar 47 9 1 1 48 29 49 1 49 5 27 1 50 5 1 1 51 22 41 ar 52 17 36 ar 53 21 43 ar 54 27 28 1 55 27 46 1 56 15 69 1 57 28 47 1 58 28 48 1 59 38 60 1 60 38 40 ar 61 1 11 2 62 1 10 1 63 37 41 ar 64 37 19 ar 65 41 13 2 66 43 40 ar 67 43 24 1 68 36 59 1 69 36 19 ar 70 40 62 1 71 63 10 1 72 67 24 1 73 24 66 1