@MOLECULE [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3r)-4-{[3-(ethylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) 47 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -1.1999 -4.5380 0.4380 P.3 1 UNL1 0.3657 2 P -3.8061 -0.8020 -0.7334 P.3 1 UNL1 0.3649 3 P -3.5929 1.6987 1.0722 P.3 1 UNL1 0.3445 4 O 0.3220 -0.3760 0.6670 O.2 1 UNL1 -0.2400 5 O 0.3434 -3.9289 1.0237 O.2 1 UNL1 -0.2291 6 O 2.7695 -2.4576 2.1419 O.2 1 UNL1 -0.2198 7 O -2.1473 -0.9386 -0.5939 O.3 1 UNL1 -0.3375 8 O -2.0116 1.3408 1.6541 O.3 1 UNL1 -0.3694 9 O -3.9388 0.3278 0.4845 O.3 1 UNL1 -0.1975 10 O -0.8076 -5.2782 -0.7339 O.2 1 UNL1 -0.1670 11 O -1.9008 -4.7832 1.6744 O.3 1 UNL1 -0.1963 12 O -1.9150 -3.1349 -0.1847 O.3 1 UNL1 -0.3090 13 O -4.8103 2.0727 -3.4132 O.2 1 UNL1 -0.3815 14 O -3.9266 -0.1932 -2.0425 O.2 1 UNL1 -0.2539 15 O -4.5098 -1.8123 0.0276 O.3 1 UNL1 -0.1196 16 O -3.2267 2.7704 -0.0736 O.3 1 UNL1 -0.0804 17 O 0.6816 0.0873 -3.6222 O.2 1 UNL1 -0.3708 18 O -4.2685 2.1984 2.2531 O.2 1 UNL1 -0.1891 19 O 5.7598 0.3901 0.3771 O.3 1 UNL1 -0.3418 20 N 2.1870 0.4885 1.7172 N.2 1 UNL1 -0.4506 21 N 4.1772 2.0608 0.7428 N.3 1 UNL1 -0.3312 22 N 0.6745 2.2491 1.7975 N.pl3 1 UNL1 -0.4692 23 N -0.2451 4.5790 1.8658 N.1 1 UNL1 -0.1942 24 N 1.7534 0.8916 -1.7646 N.am 1 UNL1 -0.5764 25 N 2.6407 4.9886 0.0146 N.1 1 UNL1 -0.1212 26 N 5.9839 -1.3634 -1.0298 N.3 1 UNL1 -0.0934 27 C 0.5783 -2.6809 1.0094 C.2 1 UNL1 0.2991 28 C 1.8016 -2.0217 1.6181 C.2 1 UNL1 0.3541 29 C -0.2062 -1.6634 0.4988 C.2 1 UNL1 -0.3313 30 C 1.4886 -0.5254 1.3791 C.2 1 UNL1 0.3340 31 C -1.4740 -1.9219 -0.1019 C.3 1 UNL1 0.6807 32 C 1.8667 1.8268 1.4817 C.2 1 UNL1 0.4435 33 C 5.1959 1.3306 1.0813 C.3 1 UNL1 0.4749 34 C -1.4682 1.9766 -1.5873 C.1 1 UNL1 -0.0869 35 C 3.0343 2.5939 0.9116 C.3 1 UNL1 0.1639 36 C -3.9627 2.1494 -2.6589 C.2 1 UNL1 0.4371 37 C -1.1409 0.8023 2.1977 C.3 1 UNL1 0.6918 38 C -2.5345 2.7801 -1.1120 C.3 1 UNL1 0.3538 39 C -0.5100 1.4036 -2.0668 C.1 1 UNL1 -0.1018 40 C 2.7934 3.9224 0.4332 C.1 1 UNL1 0.0489 41 C 0.6176 0.7217 -2.6041 C.2 1 UNL1 0.6690 42 C 0.2603 3.5356 1.8024 C.1 1 UNL1 0.2031 43 C 2.8712 0.4061 -1.6326 C.1 1 UNL1 0.5390 44 C 4.0289 0.0678 -1.2154 C.1 1 UNL1 -0.6437 45 C 5.2026 -0.2531 -0.7235 C.3 1 UNL1 0.5257 46 C 7.0156 -1.3962 -1.7147 C.3 1 UNL1 -0.3521 47 C 8.1103 -1.5973 -2.4180 C.3 1 UNL1 0.4609 @BOND 1 17 41 2 2 13 36 2 3 41 39 1 4 41 24 am 5 47 46 1 6 39 34 3 7 14 2 2 8 24 43 1 9 46 26 1 10 43 44 3 11 34 38 1 12 44 45 1 13 38 16 1 14 26 45 1 15 10 1 2 16 2 7 1 17 2 15 1 18 2 9 1 19 45 19 1 20 7 31 1 21 12 31 1 22 12 1 1 23 31 29 1 24 16 3 1 25 25 40 3 26 19 33 1 27 40 35 1 28 1 5 1 29 1 11 1 30 9 3 1 31 29 4 1 32 29 27 2 33 4 30 1 34 21 35 1 35 21 33 1 36 35 32 1 37 27 5 1 38 27 28 1 39 3 8 1 40 3 18 2 41 30 28 1 42 30 20 2 43 32 20 2 44 32 22 1 45 28 6 2 46 8 37 1 47 22 42 1 48 42 23 3