@MOLECULE 6-amino-9-[5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-1-(5-o-phosphonopentofuranosyl)-9h-purin-1-ium 44 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 3.6462 -1.4590 1.8110 P.3 1 UNL1 0.4914 2 P -8.8288 0.9430 -0.2659 P.3 1 UNL1 0.0971 3 P 3.0808 -0.4101 -1.0034 P.3 1 UNL1 0.4779 4 P 2.3194 -3.2271 -1.8946 P.3 1 UNL1 0.4740 5 O 3.2555 1.7384 0.9225 O.2 1 UNL1 -0.1322 6 O -3.9232 -0.0247 -0.1456 O.2 1 UNL1 -0.1379 7 O 4.0814 4.5565 -0.9634 O.2 1 UNL1 -0.1749 8 O 6.2423 3.6391 0.9011 O.2 1 UNL1 -0.3049 9 O -2.0113 -2.3654 1.6389 O.2 1 UNL1 -0.2819 10 O -4.7931 -2.0359 2.6637 O.2 1 UNL1 -0.3649 11 O 4.9044 -0.3941 2.1374 O.2 1 UNL1 -0.2149 12 O -7.1996 0.3782 0.7642 O.3 1 UNL1 0.2339 13 O 3.3403 -1.2397 0.3298 O.3 1 UNL1 -0.2177 14 O 2.6246 -1.2821 2.8584 O.3 1 UNL1 -0.0837 15 O -8.2217 2.2875 -0.2378 O.3 1 UNL1 -0.3784 16 O -8.6187 0.0744 -1.4319 O.2 1 UNL1 -0.3645 17 O 4.2255 -2.7744 2.1362 O.2 1 UNL1 -0.0313 18 O -9.6536 0.4944 0.8655 O.3 1 UNL1 -0.3464 19 O 2.9614 -1.6956 -1.8786 O.3 1 UNL1 0.0325 20 O 4.0088 0.6218 -1.3883 O.2 1 UNL1 -0.2555 21 O 1.5430 0.0433 -0.9752 O.3 1 UNL1 -0.3336 22 O 0.9525 -3.4010 -2.4282 O.3 1 UNL1 -0.0730 23 O 2.6870 -3.3730 -0.4280 O.3 1 UNL1 0.0008 24 O 3.0923 -3.6983 -3.0581 O.2 1 UNL1 -0.1384 25 N 1.7404 2.4478 -0.5597 N.3 1 UNL1 -0.6085 26 N -1.6253 -0.3255 -0.4542 N.2 1 UNL1 -0.4903 27 N 0.6611 0.9013 0.9877 N.1 1 UNL1 -0.6831 28 N -0.1519 2.6629 -1.8051 N.2 1 UNL1 -0.5271 29 N -1.9944 0.4644 -2.6722 N.2 1 UNL1 -0.1282 30 C 2.9326 2.6231 -0.0105 C.3 1 UNL1 0.4038 31 C 4.0961 3.6380 -0.2238 C.2 1 UNL1 0.2792 32 C 5.1963 3.0902 0.7362 C.2 1 UNL1 0.4136 33 C -2.7353 -0.6205 0.1168 C.2 1 UNL1 0.2944 34 C -2.8645 -1.6350 1.2595 C.2 1 UNL1 0.3008 35 C 4.6434 1.8893 1.2707 C.2 1 UNL1 -0.3608 36 C -4.3299 -1.4550 1.7232 C.2 1 UNL1 0.4159 37 C -4.8632 -0.4982 0.8169 C.3 1 UNL1 -0.3846 38 C 0.9469 1.1057 -0.3569 C.3 1 UNL1 0.5940 39 C 5.1327 0.7656 1.8267 C.2 1 UNL1 0.4433 40 C -6.1207 -0.0066 0.7595 C.3 1 UNL1 0.4263 41 C -1.4207 0.5482 -1.5293 C.2 1 UNL1 0.2235 42 C -0.2964 1.4850 -1.2923 C.2 1 UNL1 0.2897 43 C 1.0301 3.3577 -1.4754 C.3 1 UNL1 0.6198 44 C 0.3578 0.5063 2.0785 C.1 1 UNL1 0.5046 @BOND 1 24 4 2 2 29 41 2 3 22 4 1 4 4 19 1 5 4 23 1 6 19 3 1 7 28 43 1 8 28 42 2 9 41 42 1 10 41 26 1 11 43 25 1 12 16 2 2 13 20 3 2 14 42 38 1 15 3 21 1 16 3 13 1 17 21 38 1 18 7 31 2 19 25 38 1 20 25 30 1 21 26 33 2 22 38 27 1 23 2 15 1 24 2 12 1 25 2 18 1 26 31 30 1 27 31 32 1 28 6 33 1 29 6 37 1 30 30 5 1 31 33 34 1 32 13 1 1 33 32 8 2 34 32 35 1 35 40 12 1 36 40 37 1 37 37 36 1 38 5 35 1 39 27 44 3 40 34 9 2 41 34 36 1 42 35 39 2 43 36 10 2 44 1 17 2 45 1 11 1 46 1 14 1 47 39 11 1