@MOLECULE [[(2R,3S,5R)-5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxo-pyrimidin-3-ium-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 58 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.4399 -2.8175 1.0484 O.2 1 UNL1 -0.4875 2 C 1.5061 -2.2572 0.9782 C.ar 1 UNL1 0.7240 3 N 2.3018 -1.9441 2.0485 N.ar 1 UNL1 -0.6321 4 C 3.4919 -1.3456 1.8896 C.ar 1 UNL1 0.5081 5 N 4.1943 -1.0807 3.0262 N.pl3 1 UNL1 -0.5644 6 C 4.0052 -0.9894 0.5810 C.ar 1 UNL1 -0.2980 7 C 5.2518 -0.3920 0.4101 C.1 1 UNL1 -0.0483 8 C 6.3386 0.1268 0.2412 C.1 1 UNL1 -0.0981 9 C 7.5863 0.7340 0.0233 C.ar 1 UNL1 0.0399 10 C 7.9170 1.1932 -1.2602 C.ar 1 UNL1 -0.1436 11 C 9.1463 1.7992 -1.4858 C.ar 1 UNL1 -0.1354 12 C 10.0575 1.9516 -0.4315 C.ar 1 UNL1 0.0227 13 C 11.3027 2.5684 -0.6625 C.1 1 UNL1 -0.0858 14 C 12.3723 3.1016 -0.8633 C.1 1 UNL1 -0.1753 15 C 9.7274 1.4911 0.8502 C.ar 1 UNL1 -0.1334 16 C 8.4978 0.8845 1.0774 C.ar 1 UNL1 -0.1470 17 C 3.1906 -1.2607 -0.5044 C.ar 1 UNL1 0.1932 18 N 1.9966 -1.8984 -0.3583 N.ar 1 UNL1 -0.5023 19 C 1.1137 -2.0253 -1.5477 C.3 1 UNL1 0.3080 20 C 0.3724 -3.3640 -1.6244 C.3 1 UNL1 -0.3556 21 C -1.0920 -3.0251 -1.2971 C.3 1 UNL1 0.1426 22 O -1.8472 -3.4763 -2.4044 O.3 1 UNL1 -0.5750 23 O 0.1711 -0.9866 -1.4584 O.3 1 UNL1 -0.4350 24 C -1.1486 -1.4833 -1.2160 C.3 1 UNL1 0.0233 25 C -1.6005 -0.9367 0.1472 C.3 1 UNL1 -0.0310 26 O -2.8859 -0.3295 0.0307 O.3 1 UNL1 -0.3714 27 P -4.2903 -1.1143 0.1251 P.3 1 UNL1 0.3795 28 O -4.3926 -2.4944 0.5499 O.2 1 UNL1 -0.2099 29 O -4.8575 -0.9035 -1.3424 O.3 1 UNL1 -0.3646 30 O -5.0870 -0.1794 1.1098 O.3 1 UNL1 -0.1640 31 P -5.2846 1.2979 1.6666 P.3 1 UNL1 0.4125 32 O -6.2231 1.2317 2.7613 O.2 1 UNL1 -0.1300 33 O -3.8903 1.9429 2.0347 O.3 1 UNL1 -0.3163 34 O -5.8304 2.1820 0.4949 O.3 1 UNL1 -0.2734 35 P -6.1204 2.5988 -0.9868 P.3 1 UNL1 0.4095 36 O -7.2366 1.6162 -1.5221 O.3 1 UNL1 -0.2699 37 O -6.4643 4.0010 -1.0463 O.2 1 UNL1 -0.1996 38 O -4.8570 2.0879 -1.8345 O.3 1 UNL1 -0.4538 39 H 3.8168 -1.3346 3.9213 H 1 UNL1 0.3269 40 H 5.0862 -0.6339 2.9904 H 1 UNL1 0.3185 41 H 7.2055 1.0734 -2.0761 H 1 UNL1 0.1617 42 H 9.4075 2.1586 -2.4808 H 1 UNL1 0.1626 43 H 13.2805 3.5538 -1.0338 H 1 UNL1 0.1891 44 H 10.4395 1.6110 1.6662 H 1 UNL1 0.1619 45 H 8.2404 0.5246 2.0716 H 1 UNL1 0.1578 46 H 3.5081 -0.9733 -1.5197 H 1 UNL1 0.1767 47 H 1.7065 -1.7917 -2.4677 H 1 UNL1 0.1394 48 H 0.4390 -3.8044 -2.6395 H 1 UNL1 0.1792 49 H 0.7759 -4.1253 -0.9333 H 1 UNL1 0.1837 50 H -1.4597 -3.5366 -0.3818 H 1 UNL1 0.1585 51 H -2.8007 -3.3156 -2.2472 H 1 UNL1 0.3344 52 H -1.7380 -1.0507 -2.0580 H 1 UNL1 0.1631 53 H -1.5179 -1.6846 0.9629 H 1 UNL1 0.1638 54 H -0.9846 -0.0526 0.4340 H 1 UNL1 0.1453 55 H -4.5419 0.0037 -1.7161 H 1 UNL1 0.3378 56 H -3.1894 1.6745 1.3315 H 1 UNL1 0.3239 57 H -6.8899 0.6448 -1.4196 H 1 UNL1 0.3264 58 H -4.0608 2.6954 -1.6801 H 1 UNL1 0.3268 @BOND 1 48 20 1 2 42 11 1 3 47 19 1 4 22 51 1 5 22 21 1 6 41 10 1 7 52 24 1 8 38 58 1 9 38 35 1 10 55 29 1 11 20 19 1 12 20 21 1 13 20 49 1 14 19 23 1 15 19 18 1 16 36 57 1 17 36 35 1 18 46 17 1 19 11 10 ar 20 11 12 ar 21 23 24 1 22 29 27 1 23 21 24 1 24 21 50 1 25 10 9 ar 26 24 25 1 27 37 35 2 28 43 14 1 29 35 34 1 30 14 13 3 31 13 12 1 32 17 18 ar 33 17 6 ar 34 12 15 ar 35 18 2 ar 36 9 8 1 37 9 16 ar 38 26 27 1 39 26 25 1 40 27 28 2 41 27 30 1 42 25 54 1 43 25 53 1 44 8 7 3 45 7 6 1 46 34 31 1 47 6 4 ar 48 15 16 ar 49 15 44 1 50 2 1 2 51 2 3 ar 52 16 45 1 53 30 31 1 54 56 33 1 55 31 33 1 56 31 32 2 57 4 3 ar 58 4 5 1 59 40 5 1 60 5 39 1