@MOLECULE (2s,3s,4r,5r)-5-{6-[(3-aminobenzyl)amino]-9h-purin-9-yl}-3,4-dihydroxy-n-methyltetrahydro-2-furancarboxamide 50 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.3927 1.0526 -0.3499 C.3 1 UNL1 0.2337 2 C -4.3264 0.4537 -1.4392 C.3 1 UNL1 0.0422 3 C -4.3977 -0.7968 0.6744 C.3 1 UNL1 -0.0150 4 C -4.9845 -0.7799 -0.7475 C.3 1 UNL1 0.0605 5 C -1.3731 -0.3433 -1.2012 C.ar 1 UNL1 0.1200 6 C 0.1885 3.0133 1.2706 C.ar 1 UNL1 0.3037 7 C 5.2441 -0.0081 -0.9398 C.ar 1 UNL1 -0.3209 8 C 5.8865 -0.2128 1.3864 C.ar 1 UNL1 -0.2583 9 C 6.9738 -1.0057 1.0164 C.ar 1 UNL1 -0.0499 10 C 7.2037 -1.3221 -0.3146 C.ar 1 UNL1 -0.3040 11 C 3.8595 1.1411 0.8026 C.3 1 UNL1 -0.0807 12 C -1.2483 -2.7488 1.6573 C.3 1 UNL1 -0.2304 13 H -5.9491 1.5249 -1.0943 H 1 UNL1 0.3388 14 H -6.8413 -0.6829 -1.4250 H 1 UNL1 0.3282 15 H 2.6746 -0.2573 -0.3191 H 1 UNL1 0.3395 16 H -1.9420 -0.7460 1.5962 H 1 UNL1 0.3219 17 H 5.8748 -0.8869 -3.3218 H 1 UNL1 0.2993 18 H 7.2369 -1.7930 -2.8938 H 1 UNL1 0.2969 19 C 1.4392 1.2298 0.3791 C.ar 1 UNL1 0.4542 20 C 5.0288 0.2807 0.4043 C.ar 1 UNL1 0.0557 21 C 6.3331 -0.8218 -1.3044 C.ar 1 UNL1 0.2808 22 O -3.7673 -3.0982 0.5330 O.2 1 UNL1 -0.5406 23 O -5.2718 1.4079 -1.8105 O.3 1 UNL1 -0.5077 24 O -6.3620 -0.5379 -0.5786 O.3 1 UNL1 -0.5275 25 C -3.4421 -1.9768 0.8737 C.2 1 UNL1 0.5214 26 O -3.7246 0.4348 0.8782 O.3 1 UNL1 -0.3933 27 N 6.5772 -1.0899 -2.6440 N.pl3 1 UNL1 -0.6341 28 N -2.2568 -1.7000 1.4976 N.am 1 UNL1 -0.5382 29 N -0.0645 -0.3812 -0.9834 N.ar 1 UNL1 -0.3281 30 N -1.0100 2.6196 0.7847 N.ar 1 UNL1 -0.5084 31 N 1.3783 2.3883 1.1109 N.ar 1 UNL1 -0.5742 32 N 2.6193 0.5892 0.2365 N.pl3 1 UNL1 -0.4495 33 C -0.9580 1.4760 0.0603 C.ar 1 UNL1 0.3027 34 C 0.2375 0.7277 -0.1945 C.ar 1 UNL1 -0.2255 35 N -1.9821 0.7998 -0.6027 N.ar 1 UNL1 -0.3923 36 H -3.5511 2.1513 -0.1638 H 1 UNL1 0.2054 37 H -3.8099 0.2178 -2.3912 H 1 UNL1 0.1660 38 H -5.1943 -0.8118 1.4603 H 1 UNL1 0.2020 39 H -4.8331 -1.7319 -1.2964 H 1 UNL1 0.1593 40 H -1.9368 -1.0589 -1.7793 H 1 UNL1 0.1982 41 H 0.2020 3.9434 1.8669 H 1 UNL1 0.2020 42 H 3.7495 1.2192 1.9134 H 1 UNL1 0.1711 43 H 4.0065 2.1933 0.4445 H 1 UNL1 0.1760 44 H -0.7665 -2.6522 2.6452 H 1 UNL1 0.1460 45 H -1.7108 -3.7531 1.5949 H 1 UNL1 0.1737 46 H -0.4732 -2.6824 0.8720 H 1 UNL1 0.1478 47 H 4.5928 0.4031 -1.7054 H 1 UNL1 0.1685 48 H 5.7145 0.0133 2.4344 H 1 UNL1 0.1588 49 H 7.6482 -1.3858 1.7844 H 1 UNL1 0.1461 50 H 8.0489 -1.9416 -0.5938 H 1 UNL1 0.1584 @BOND 1 17 27 1 2 18 27 1 3 27 21 1 4 37 2 1 5 23 2 1 6 23 13 1 7 40 5 1 8 47 7 1 9 2 4 1 10 2 1 1 11 14 24 1 12 21 7 ar 13 21 10 ar 14 39 4 1 15 5 29 ar 16 5 35 ar 17 29 34 ar 18 7 20 ar 19 4 24 1 20 4 3 1 21 35 1 1 22 35 33 ar 23 50 10 1 24 1 36 1 25 1 26 1 26 15 32 1 27 10 9 ar 28 34 33 ar 29 34 19 ar 30 33 30 ar 31 32 19 1 32 32 11 1 33 19 31 ar 34 20 11 1 35 20 8 ar 36 43 11 1 37 22 25 2 38 3 25 1 39 3 26 1 40 3 38 1 41 30 6 ar 42 11 42 1 43 46 12 1 44 25 28 am 45 9 8 ar 46 9 49 1 47 31 6 ar 48 6 41 1 49 8 48 1 50 28 16 1 51 28 12 1 52 45 12 1 53 12 44 1