@MOLECULE [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-[3-(2-chloroacetyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 73 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6244 -4.5486 1.5024 O.3 1 UNL1111 -0.2423 2 P 1.1508 -3.7105 0.2656 P.3 1 UNL1111 0.3627 3 O 2.3825 -4.1779 -0.3258 O.2 1 UNL1111 -0.2205 4 O -0.1663 -3.7106 -0.5956 O.3 1 UNL1111 -0.2312 5 P -1.0815 -3.1357 -1.7455 P.3 1 UNL1111 0.3728 6 O -2.2280 -4.0190 -1.8115 O.2 1 UNL1111 -0.1934 7 O -0.2237 -3.0036 -3.0594 O.3 1 UNL1111 -0.2534 8 O -1.2666 -1.5741 -1.4150 O.3 1 UNL1111 -0.3180 9 C -2.3168 -1.0499 -0.6067 C.3 1 UNL1111 -0.0393 10 C -1.8006 -0.8577 0.8306 C.3 1 UNL1111 0.0161 11 C -2.2680 -1.9172 1.8440 C.3 1 UNL1111 0.0675 12 O -1.2206 -2.3808 2.6687 O.3 1 UNL1111 -0.5766 13 C -3.3105 -1.1834 2.7465 C.3 1 UNL1111 0.0425 14 O -2.9158 -1.0799 4.0871 O.3 1 UNL1111 -0.5325 15 O -2.2726 0.4051 1.2940 O.3 1 UNL1111 -0.4288 16 C -3.3546 0.2654 2.1897 C.3 1 UNL1111 0.2205 17 N -4.5878 0.5978 1.4692 N.ar 1 UNL1111 -0.3157 18 C -5.2225 -0.3461 0.6497 C.ar 1 UNL1111 -0.1355 19 C -6.1701 0.0546 -0.2852 C.ar 1 UNL1111 -0.1097 20 C -6.4830 1.3965 -0.4535 C.ar 1 UNL1111 -0.1942 21 C -4.8579 1.9421 1.2625 C.ar 1 UNL1111 0.1022 22 C -5.7928 2.3525 0.3455 C.ar 1 UNL1111 -0.2176 23 C -6.0358 3.7961 0.2215 C.2 1 UNL1111 0.4657 24 O -5.8346 4.5558 1.1399 O.2 1 UNL1111 -0.4375 25 C -6.5101 4.3445 -1.1065 C.3 1 UNL1111 -0.2977 26 O 1.1144 -2.2213 0.9146 O.3 1 UNL1111 -0.3911 27 C 2.1324 -1.2444 0.7151 C.3 1 UNL1111 -0.0249 28 C 1.7484 -0.3390 -0.4696 C.3 1 UNL1111 0.0156 29 C 2.5202 -0.6399 -1.7710 C.3 1 UNL1111 0.1095 30 O 1.6749 -0.5281 -2.8779 O.3 1 UNL1111 -0.5504 31 C 3.6681 0.4005 -1.7562 C.3 1 UNL1111 0.0254 32 O 3.7710 1.0061 -3.0121 O.3 1 UNL1111 -0.5349 33 C 3.2014 1.4783 -0.7269 C.3 1 UNL1111 0.2417 34 O 2.0617 1.0020 -0.0680 O.3 1 UNL1111 -0.4174 35 N 4.2410 1.7147 0.2748 N.ar 1 UNL1111 -0.3884 36 C 5.5552 2.0367 -0.0285 C.ar 1 UNL1111 0.2720 37 C 6.2171 2.1970 1.2340 C.ar 1 UNL1111 -0.1941 38 N 5.3056 1.9819 2.2653 N.ar 1 UNL1111 -0.3418 39 C 4.1390 1.7015 1.6881 C.ar 1 UNL1111 0.1492 40 N 6.1505 2.1746 -1.2444 N.ar 1 UNL1111 -0.5483 41 C 7.4588 2.5040 -1.1723 C.ar 1 UNL1111 0.3075 42 N 8.1907 2.6827 -0.0467 N.ar 1 UNL1111 -0.5682 43 C 7.5967 2.5342 1.1778 C.ar 1 UNL1111 0.4680 44 N 8.3600 2.7179 2.2837 N.pl3 1 UNL1111 -0.5440 45 CL -5.4679 3.6900 -2.3741 Cl 1 UNL1111 -0.1122 46 H -7.5522 4.0609 -1.3297 H 1 UNL1111 0.1770 47 H -0.2143 -4.0701 1.8904 H 1 UNL1111 0.3287 48 H 0.4084 -2.1766 -2.9763 H 1 UNL1111 0.3417 49 H -2.4669 -0.0502 -1.0883 H 1 UNL1111 0.1632 50 H -3.2799 -1.5890 -0.6510 H 1 UNL1111 0.1374 51 H -0.6889 -0.7245 0.8373 H 1 UNL1111 0.1826 52 H -2.6786 -2.8440 1.3917 H 1 UNL1111 0.1694 53 H -0.3915 -1.8584 2.5323 H 1 UNL1111 0.3526 54 H -4.3006 -1.6821 2.7731 H 1 UNL1111 0.1578 55 H -2.0647 -1.5690 4.2238 H 1 UNL1111 0.3444 56 H -3.1584 1.0254 2.9913 H 1 UNL1111 0.1794 57 H -4.9707 -1.3884 0.7985 H 1 UNL1111 0.1578 58 H -4.3047 2.6595 1.8865 H 1 UNL1111 0.1821 59 H -6.6678 -0.7020 -0.8919 H 1 UNL1111 0.1567 60 H -7.2303 1.7116 -1.1675 H 1 UNL1111 0.1554 61 H -6.4253 5.4468 -1.1466 H 1 UNL1111 0.1865 62 H 2.0646 -0.6731 1.6711 H 1 UNL1111 0.1376 63 H 3.1628 -1.6378 0.6314 H 1 UNL1111 0.1392 64 H 0.6459 -0.2992 -0.6417 H 1 UNL1111 0.1916 65 H 2.8932 -1.6866 -1.8507 H 1 UNL1111 0.1791 66 H 1.6123 0.3984 -3.1992 H 1 UNL1111 0.3467 67 H 4.6379 -0.0668 -1.4813 H 1 UNL1111 0.1541 68 H 4.6160 1.5339 -3.0374 H 1 UNL1111 0.3583 69 H 2.9057 2.4501 -1.2011 H 1 UNL1111 0.1749 70 H 3.2037 1.4950 2.1890 H 1 UNL1111 0.2085 71 H 7.9947 2.6383 -2.1291 H 1 UNL1111 0.2026 72 H 7.9532 2.6256 3.1957 H 1 UNL1111 0.3297 73 H 9.3297 2.9586 2.2010 H 1 UNL1111 0.3256 @BOND 1 1 2 1 2 1 47 1 3 2 3 2 4 2 4 1 5 2 26 1 6 4 5 1 7 5 6 2 8 5 7 1 9 5 8 1 10 7 48 1 11 8 9 1 12 9 10 1 13 9 49 1 14 9 50 1 15 10 11 1 16 10 15 1 17 10 51 1 18 11 12 1 19 11 13 1 20 11 52 1 21 12 53 1 22 13 14 1 23 13 16 1 24 13 54 1 25 14 55 1 26 15 16 1 27 16 17 1 28 16 56 1 29 17 18 ar 30 17 21 ar 31 18 19 ar 32 18 57 1 33 19 20 ar 34 19 59 1 35 20 22 ar 36 20 60 1 37 21 22 ar 38 21 58 1 39 22 23 1 40 23 24 2 41 23 25 1 42 25 45 1 43 25 46 1 44 25 61 1 45 26 27 1 46 27 28 1 47 27 62 1 48 27 63 1 49 28 29 1 50 28 34 1 51 28 64 1 52 29 30 1 53 29 31 1 54 29 65 1 55 30 66 1 56 31 32 1 57 31 33 1 58 31 67 1 59 32 68 1 60 33 34 1 61 33 35 1 62 33 69 1 63 35 36 ar 64 35 39 ar 65 36 37 ar 66 36 40 ar 67 37 38 ar 68 37 43 ar 69 38 39 ar 70 39 70 1 71 40 41 ar 72 41 42 ar 73 41 71 1 74 42 43 ar 75 43 44 1 76 44 72 1 77 44 73 1