@MOLECULE (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-vinyl-purine-1,3,7-triium-9-yl)tetrahydrofuran-3,4-diol 55 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -7.0267 2.1862 -0.4342 N.4 1 UNL1 -0.4418 2 O -6.0702 1.6460 0.4562 O.3 1 UNL1 -0.2488 3 C -3.6706 -1.1637 0.3261 C.3 1 UNL1 -0.2758 4 C -2.4503 -1.4826 1.2123 C.3 1 UNL1 -0.1141 5 N -1.5954 -2.4724 0.5087 N.3 1 UNL1 -0.4014 6 C -2.1661 -3.8321 0.5950 C.3 1 UNL1 -0.2790 7 C -0.2078 -2.4449 1.0259 C.3 1 UNL1 -0.1720 8 C 0.7496 -2.8678 -0.1032 C.3 1 UNL1 0.0645 9 O 0.8190 -1.8335 -1.0895 O.3 1 UNL1 -0.3761 10 C 1.9512 -1.0318 -0.9096 C.3 1 UNL1 0.2380 11 N 1.5304 0.3355 -0.5726 N.ar 1 UNL1 -0.3969 12 C 2.4184 1.2962 -0.1077 C.ar 1 UNL1 0.2672 13 N 3.7419 1.1811 0.1946 N.ar 1 UNL1 -0.5541 14 C 4.3093 2.3285 0.6233 C.ar 1 UNL1 0.3025 15 N 3.7016 3.5293 0.7751 N.ar 1 UNL1 -0.5690 16 C 2.3735 3.6527 0.4696 C.ar 1 UNL1 0.4643 17 N 1.7888 4.8672 0.6276 N.pl3 1 UNL1 -0.5494 18 C 1.6688 2.5118 0.0015 C.ar 1 UNL1 -0.1853 19 N 0.3634 2.2896 -0.4176 N.ar 1 UNL1 -0.3715 20 C 0.2836 1.0002 -0.7783 C.ar 1 UNL1 0.2949 21 C 2.8042 -1.6543 0.2445 C.3 1 UNL1 0.0421 22 O 4.1343 -1.7675 -0.1724 O.3 1 UNL1 -0.5500 23 C 2.1921 -3.0627 0.4268 C.3 1 UNL1 0.0814 24 O 2.8005 -4.0639 -0.3434 O.3 1 UNL1 -0.5374 25 C -4.3285 0.1397 0.7828 C.3 1 UNL1 -0.3057 26 C -5.4399 0.5283 -0.1950 C.3 1 UNL1 -0.0530 27 C -1.8478 1.0660 -1.9450 C.2 1 UNL1 -0.2317 28 C -0.9005 0.3591 -1.3225 C.2 1 UNL1 -0.1677 29 H -7.8917 2.1101 0.0818 H 1 UNL1 0.2339 30 H -6.7617 3.1598 -0.4868 H 1 UNL1 0.2357 31 H -3.3403 -1.0821 -0.7306 H 1 UNL1 0.1614 32 H -4.3963 -1.9955 0.3519 H 1 UNL1 0.1350 33 H -1.8627 -0.5480 1.3670 H 1 UNL1 0.1464 34 H -2.7781 -1.8253 2.2144 H 1 UNL1 0.1140 35 H -3.1429 -3.8412 0.0830 H 1 UNL1 0.1472 36 H -1.5162 -4.5403 0.0550 H 1 UNL1 0.1458 37 H -2.3084 -4.2037 1.6206 H 1 UNL1 0.1175 38 H 0.0529 -1.4088 1.3419 H 1 UNL1 0.1528 39 H -0.0639 -3.0953 1.9144 H 1 UNL1 0.1297 40 H 0.3832 -3.7387 -0.6876 H 1 UNL1 0.1766 41 H 2.4823 -1.0207 -1.8967 H 1 UNL1 0.1731 42 H 5.3826 2.2915 0.8795 H 1 UNL1 0.1982 43 H 2.3179 5.6514 0.9551 H 1 UNL1 0.3232 44 H 0.8190 4.9874 0.4032 H 1 UNL1 0.3291 45 H 2.7556 -1.0627 1.1839 H 1 UNL1 0.1531 46 H 4.5357 -0.8522 -0.1597 H 1 UNL1 0.3683 47 H 2.2455 -3.4300 1.4709 H 1 UNL1 0.1479 48 H 3.5797 -3.7031 -0.8275 H 1 UNL1 0.3471 49 H -4.7398 0.0342 1.8046 H 1 UNL1 0.1472 50 H -3.5817 0.9576 0.8412 H 1 UNL1 0.1600 51 H -6.1857 -0.2698 -0.3371 H 1 UNL1 0.1244 52 H -5.0498 0.8404 -1.1785 H 1 UNL1 0.1358 53 H -1.7986 2.1397 -2.0826 H 1 UNL1 0.1618 54 H -2.7418 0.6200 -2.3551 H 1 UNL1 0.1451 55 H -0.9770 -0.7309 -1.1868 H 1 UNL1 0.2151 @BOND 1 54 27 1 2 53 27 1 3 27 28 2 4 41 10 1 5 28 55 1 6 28 20 1 7 52 26 1 8 9 10 1 9 9 8 1 10 10 11 1 11 10 21 1 12 48 24 1 13 20 11 ar 14 20 19 ar 15 31 3 1 16 40 8 1 17 11 12 ar 18 30 1 1 19 1 29 1 20 1 2 1 21 19 18 ar 22 24 23 1 23 51 26 1 24 26 2 1 25 26 25 1 26 22 46 1 27 22 21 1 28 12 18 ar 29 12 13 ar 30 8 23 1 31 8 7 1 32 18 16 ar 33 36 6 1 34 35 6 1 35 13 14 ar 36 21 23 1 37 21 45 1 38 3 32 1 39 3 25 1 40 3 4 1 41 44 17 1 42 23 47 1 43 16 17 1 44 16 15 ar 45 5 6 1 46 5 7 1 47 5 4 1 48 6 37 1 49 14 15 ar 50 14 42 1 51 17 43 1 52 25 50 1 53 25 49 1 54 7 38 1 55 7 39 1 56 4 33 1 57 4 34 1