@MOLECULE [(2r,3s,5r)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate 52 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.4012 -2.5082 -0.0083 C.3 1 UNL1 0.1207 2 C 2.2155 -1.3194 -1.1165 C.3 1 UNL1 0.3260 3 C -0.0823 -1.1808 -0.6302 C.3 1 UNL1 0.0307 4 C 2.7817 0.2502 0.8766 C.ar 1 UNL1 0.1337 5 C -0.6537 -0.1708 0.3815 C.3 1 UNL1 -0.0497 6 H 7.0944 -1.6422 -2.9805 H 1 UNL1 0.3256 7 H 8.3932 -0.7716 -2.2393 H 1 UNL1 0.3269 8 H -0.3071 -4.3627 -0.1221 H 1 UNL1 0.3298 9 C 6.5617 -0.5275 -1.3358 C.ar 1 UNL1 0.5632 10 C 6.3087 0.8198 0.5755 C.ar 1 UNL1 0.4576 11 O -3.2124 3.2795 -0.6280 O.2 1 UNL1 -0.1837 12 O -6.3590 0.6528 1.6706 O.2 1 UNL1 -0.1345 13 O -2.4082 -1.8109 2.4770 O.2 1 UNL1 -0.2726 14 C 1.8405 -2.6836 -0.5123 C.3 1 UNL1 -0.4037 15 C 7.7855 2.6747 1.4276 C.3 1 UNL1 -0.1685 16 C 6.4318 2.8106 2.0981 C.3 1 UNL1 -0.1644 17 O -5.0712 2.6550 -2.2266 O.3 1 UNL1 -0.2941 18 O -3.1998 1.0768 -2.0680 O.3 1 UNL1 -0.4005 19 O -0.4482 -3.4985 -0.5567 O.3 1 UNL1 -0.5776 20 O -3.2745 -2.3727 0.0786 O.3 1 UNL1 -0.4182 21 O -6.0849 -0.6759 -0.4919 O.3 1 UNL1 -0.3586 22 O -4.7087 1.4384 -0.0386 O.3 1 UNL1 -0.2490 23 O -4.2953 -0.5430 1.4373 O.3 1 UNL1 -0.0485 24 O -2.0745 -0.2239 0.3984 O.3 1 UNL1 -0.3172 25 H -5.5666 1.8290 -2.5857 H 1 UNL1 0.3103 26 H -2.5523 0.5634 -1.4569 H 1 UNL1 0.3443 27 H -2.4219 -2.8711 -0.1892 H 1 UNL1 0.3319 28 H -5.3513 -1.2388 -0.9391 H 1 UNL1 0.3318 29 O 1.0384 -0.5577 -1.2573 O.3 1 UNL1 -0.4177 30 N 7.4218 -1.0063 -2.2821 N.pl3 1 UNL1 -0.5661 31 N 5.2530 -0.9343 -1.4196 N.ar 1 UNL1 -0.5779 32 N 7.1030 0.3370 -0.4016 N.ar 1 UNL1 -0.5845 33 N 3.8439 0.8720 1.3696 N.ar 1 UNL1 -0.3175 34 N 6.9169 1.5041 1.6270 N.pl3 1 UNL1 -0.3223 35 P -3.9528 2.1816 -1.2083 P.3 1 UNL1 0.4027 36 P -5.4461 0.2399 0.6290 P.3 1 UNL1 0.4060 37 P -2.9372 -1.3088 1.2230 P.3 1 UNL1 0.3534 38 C 4.9293 0.5007 0.5754 C.ar 1 UNL1 -0.2181 39 C 4.4735 -0.3917 -0.4601 C.ar 1 UNL1 0.3206 40 N 3.1136 -0.5626 -0.2445 N.ar 1 UNL1 -0.4009 41 H 2.5396 -2.9944 0.2819 H 1 UNL1 0.1773 42 H 1.8892 -3.4747 -1.2854 H 1 UNL1 0.1815 43 H 0.3276 -2.5469 1.0983 H 1 UNL1 0.1428 44 H 2.6665 -1.3744 -2.1431 H 1 UNL1 0.1768 45 H -0.7941 -1.3677 -1.4720 H 1 UNL1 0.1728 46 H -0.1825 -0.2498 1.3796 H 1 UNL1 0.1312 47 H -0.4986 0.8748 0.0107 H 1 UNL1 0.1665 48 H 1.7715 0.3254 1.2445 H 1 UNL1 0.1969 49 H 7.9553 3.0701 0.4249 H 1 UNL1 0.1639 50 H 8.7056 2.6769 2.0188 H 1 UNL1 0.1737 51 H 6.3499 2.9069 3.1856 H 1 UNL1 0.1782 52 H 5.5990 3.3073 1.5961 H 1 UNL1 0.1687 @BOND 1 6 30 1 2 25 17 1 3 30 7 1 4 30 9 1 5 17 35 1 6 44 2 1 7 18 26 1 8 18 35 1 9 45 3 1 10 31 9 ar 11 31 39 ar 12 9 32 ar 13 42 14 1 14 29 2 1 15 29 3 1 16 35 11 2 17 35 22 1 18 2 14 1 19 2 40 1 20 28 21 1 21 3 1 1 22 3 5 1 23 19 8 1 24 19 1 1 25 14 1 1 26 14 41 1 27 21 36 1 28 39 40 ar 29 39 38 ar 30 32 10 ar 31 40 4 ar 32 27 20 1 33 22 36 1 34 1 43 1 35 47 5 1 36 20 37 1 37 5 24 1 38 5 46 1 39 24 37 1 40 49 15 1 41 38 10 ar 42 38 33 ar 43 10 34 1 44 36 23 1 45 36 12 2 46 4 48 1 47 4 33 ar 48 37 23 1 49 37 13 2 50 15 34 1 51 15 50 1 52 15 16 1 53 52 16 1 54 34 16 1 55 16 51 1