@MOLECULE (2r,3r,4r,5r)-2-(6-{[2-({9-[(2r,3r,4r,5r)-3-acetoxy-4-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9h-purin-6-yl}amino)ethyl]amino}-9h-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro-3-furanyl aminoacetate 80 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 6.4888 0.9033 2.2517 O.3 1 UNL1 -0.4383 2 O -6.7252 1.0097 -1.9199 O.3 1 UNL1 -0.4304 3 O 6.9777 0.8392 -1.0862 O.3 1 UNL1 -0.3822 4 O -7.4600 0.7929 1.2890 O.3 1 UNL1 -0.3949 5 O 7.6985 3.0442 -0.0566 O.3 1 UNL1 -0.5121 6 O -7.7933 3.2607 0.4262 O.3 1 UNL1 -0.5244 7 O 6.8664 3.3094 4.1861 O.3 1 UNL1 -0.5336 8 O -6.9384 3.2798 -3.8466 O.3 1 UNL1 -0.5290 9 O 5.6753 1.7335 -2.6987 O.2 1 UNL1 -0.5134 10 O -6.7209 2.1130 2.9470 O.2 1 UNL1 -0.5315 11 N 5.0220 -0.5514 1.2465 N.ar 1 UNL1 -0.3806 12 N -5.1891 -0.4031 -0.9550 N.ar 1 UNL1 -0.3801 13 N 3.2206 -1.4990 2.2609 N.ar 1 UNL1 -0.3457 14 N -3.1186 -0.9075 -1.7453 N.ar 1 UNL1 -0.3369 15 N 4.7363 -1.5372 -1.0196 N.ar 1 UNL1 -0.5198 16 N -5.3517 -2.1386 0.8130 N.ar 1 UNL1 -0.5137 17 N 1.4032 -3.4537 0.6679 N.pl3 1 UNL1 -0.4691 18 N -1.5118 -3.2607 -0.4538 N.pl3 1 UNL1 -0.4586 19 N 2.8100 -2.9933 -1.1641 N.ar 1 UNL1 -0.5852 20 N -3.3734 -3.5260 0.9443 N.ar 1 UNL1 -0.5909 21 N 7.2910 0.5776 -4.7121 N.3 1 UNL1 -0.5994 22 C 6.0727 1.2651 -0.0895 C.3 1 UNL1 0.0259 23 C -6.4058 1.2360 0.4556 C.3 1 UNL1 0.0011 24 C 6.5006 2.6132 0.5429 C.3 1 UNL1 0.0698 25 C 6.2477 0.2157 1.0441 C.3 1 UNL1 0.2898 26 C -6.6725 2.6369 -0.1470 C.3 1 UNL1 0.0673 27 C -6.4730 0.2610 -0.7551 C.3 1 UNL1 0.2921 28 C 6.8319 2.2713 2.0117 C.3 1 UNL1 0.0278 29 C -7.0444 2.3716 -1.6158 C.3 1 UNL1 0.0401 30 C 6.0634 3.0937 3.0477 C.3 1 UNL1 -0.0326 31 C -6.2624 3.2318 -2.6116 C.3 1 UNL1 -0.0302 32 C 4.4017 -1.3349 0.2819 C.ar 1 UNL1 0.2834 33 C -4.7377 -1.4778 -0.2036 C.ar 1 UNL1 0.2785 34 C 4.2619 -0.6888 2.4365 C.ar 1 UNL1 0.1556 35 C -4.1646 -0.0964 -1.8870 C.ar 1 UNL1 0.1500 36 C 3.2699 -1.9263 0.9356 C.ar 1 UNL1 -0.2002 37 C -3.4300 -1.7820 -0.7071 C.ar 1 UNL1 -0.1958 38 C 6.6216 1.0646 -2.3784 C.2 1 UNL1 0.5761 39 C -7.4585 1.2340 2.5780 C.2 1 UNL1 0.6464 40 C 2.4723 -2.8023 0.1481 C.ar 1 UNL1 0.4588 41 C -2.7480 -2.8598 -0.0757 C.ar 1 UNL1 0.4537 42 C 7.5939 0.3521 -3.2953 C.3 1 UNL1 -0.1676 43 C 0.6408 -4.4297 -0.1160 C.3 1 UNL1 -0.0918 44 C -0.8504 -4.3672 0.2487 C.3 1 UNL1 -0.0862 45 C -8.4742 0.4822 3.3580 C.3 1 UNL1 -0.5092 46 C 3.8986 -2.3662 -1.6746 C.ar 1 UNL1 0.3034 47 C -4.6179 -3.1438 1.3295 C.ar 1 UNL1 0.3000 48 H 5.0346 1.3045 -0.4928 H 1 UNL1 0.1801 49 H -5.4468 1.1817 1.0139 H 1 UNL1 0.1704 50 H 5.7086 3.3800 0.4337 H 1 UNL1 0.1367 51 H 7.1119 -0.4794 0.8716 H 1 UNL1 0.1803 52 H -5.7922 3.3046 -0.0264 H 1 UNL1 0.1403 53 H -7.2897 -0.5052 -0.6575 H 1 UNL1 0.1901 54 H 7.9354 2.3305 2.1865 H 1 UNL1 0.1802 55 H -8.1480 2.4620 -1.7752 H 1 UNL1 0.1821 56 H 5.8509 4.1221 2.6983 H 1 UNL1 0.1502 57 H 5.1198 2.6025 3.3494 H 1 UNL1 0.1387 58 H -5.2346 2.8591 -2.7695 H 1 UNL1 0.1292 59 H -6.2379 4.2953 -2.2997 H 1 UNL1 0.1567 60 H 7.6263 3.9729 -0.3657 H 1 UNL1 0.3194 61 H -7.6091 3.4568 1.3774 H 1 UNL1 0.3355 62 H 4.5376 -0.1824 3.3505 H 1 UNL1 0.2079 63 H -4.2730 0.6936 -2.6128 H 1 UNL1 0.2045 64 H 7.0730 2.4580 4.6260 H 1 UNL1 0.3199 65 H -7.0381 2.3730 -4.2104 H 1 UNL1 0.3208 66 H 8.6398 0.6760 -3.0775 H 1 UNL1 0.1788 67 H 7.5649 -0.7479 -3.0841 H 1 UNL1 0.1927 68 H 1.1398 -3.2853 1.6324 H 1 UNL1 0.3395 69 H -0.9892 -2.7319 -1.1440 H 1 UNL1 0.3449 70 H 0.7971 -4.2566 -1.2128 H 1 UNL1 0.1928 71 H 1.0384 -5.4531 0.0897 H 1 UNL1 0.1540 72 H -1.3549 -5.3270 -0.0242 H 1 UNL1 0.1630 73 H -0.9998 -4.2600 1.3535 H 1 UNL1 0.1741 74 H -9.4746 0.5495 2.8992 H 1 UNL1 0.1901 75 H -8.5424 0.8600 4.3901 H 1 UNL1 0.1846 76 H -8.2199 -0.5926 3.4025 H 1 UNL1 0.1998 77 H 4.1159 -2.5613 -2.7401 H 1 UNL1 0.1984 78 H -5.0661 -3.7202 2.1556 H 1 UNL1 0.1955 79 H 6.3558 0.2674 -4.9410 H 1 UNL1 0.2598 80 H 7.3715 1.5511 -4.9651 H 1 UNL1 0.2528 @BOND 1 80 21 1 2 79 21 1 3 21 42 1 4 65 8 1 5 8 31 1 6 42 67 1 7 42 66 1 8 42 38 1 9 58 31 1 10 77 46 1 11 9 38 2 12 63 35 1 13 31 59 1 14 31 29 1 15 38 3 1 16 2 29 1 17 2 27 1 18 35 14 ar 19 35 12 ar 20 55 29 1 21 14 37 ar 22 46 19 ar 23 46 15 ar 24 29 26 1 25 70 43 1 26 19 40 ar 27 69 18 1 28 3 22 1 29 15 32 ar 30 12 27 1 31 12 33 ar 32 27 53 1 33 27 23 1 34 37 33 ar 35 37 41 ar 36 48 22 1 37 18 41 1 38 18 44 1 39 60 5 1 40 33 16 ar 41 26 52 1 42 26 6 1 43 26 23 1 44 43 71 1 45 43 44 1 46 43 17 1 47 22 24 1 48 22 25 1 49 41 20 ar 50 5 24 1 51 72 44 1 52 40 17 1 53 40 36 ar 54 44 73 1 55 32 36 ar 56 32 11 ar 57 6 61 1 58 50 24 1 59 23 49 1 60 23 4 1 61 24 28 1 62 17 68 1 63 16 47 ar 64 51 25 1 65 36 13 ar 66 20 47 ar 67 25 11 1 68 25 1 1 69 11 34 ar 70 4 39 1 71 47 78 1 72 28 54 1 73 28 1 1 74 28 30 1 75 13 34 ar 76 34 62 1 77 39 10 2 78 39 45 1 79 56 30 1 80 74 45 1 81 30 57 1 82 30 7 1 83 45 76 1 84 45 75 1 85 7 64 1