@MOLECULE (2R,3R,4S,5R)-2-[6-[(4-azidophenyl)methylamino]purine-1,3,7-triium-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 47 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 4.7178 0.9108 0.9721 O.3 1 UNL1 -0.4254 2 O2* 4.7695 -1.6048 -1.4521 O.3 1 UNL1 -0.5534 3 O3* 6.8584 -0.0005 -1.1592 O.3 1 UNL1 -0.5371 4 O5* 4.7170 3.7093 0.7845 O.3 1 UNL1 -0.5186 5 N 2.7054 -0.2005 0.7481 N.ar 1 UNL1 -0.3809 6 N 0.7222 0.3707 1.7021 N.ar 1 UNL1 -0.3391 7 N 1.9144 -2.0883 -0.6628 N.ar 1 UNL1 -0.5619 8 N -1.8300 -1.2653 1.0497 N.pl3 1 UNL1 -0.4472 9 N -0.4586 -2.4964 -0.4256 N.ar 1 UNL1 -0.5799 10 N -7.4230 1.4903 -0.0592 N.2 1 UNL1 -0.4246 11 N -7.8348 1.9653 -1.1392 N.2 1 UNL1 0.4315 12 N -8.3795 2.5023 -1.9768 N.2 1 UNL1 -0.1694 13 C2* 4.4045 -0.3093 -1.0751 C.3 1 UNL1 0.0385 14 C1* 4.1366 -0.2637 0.4612 C.3 1 UNL1 0.2494 15 C3* 5.6132 0.6397 -1.2496 C.3 1 UNL1 0.0891 16 C4* 5.4919 1.5823 -0.0330 C.3 1 UNL1 0.0270 17 C5* 4.7709 2.8922 -0.3639 C.3 1 UNL1 -0.0488 18 C 1.7596 -1.0734 0.2317 C.ar 1 UNL1 0.2728 19 C 2.0216 0.6566 1.6472 C.ar 1 UNL1 0.1528 20 C 0.5164 -0.7026 0.8388 C.ar 1 UNL1 -0.1957 21 C -0.6225 -1.4809 0.4816 C.ar 1 UNL1 0.4599 22 C 0.7675 -2.7460 -0.9395 C.ar 1 UNL1 0.3110 23 C -3.0231 -2.0398 0.6809 C.3 1 UNL1 -0.0754 24 C -4.1753 -1.1034 0.4483 C.ar 1 UNL1 -0.0852 25 C -4.4648 -0.6597 -0.8406 C.ar 1 UNL1 -0.0780 26 C -4.9520 -0.6741 1.5290 C.ar 1 UNL1 -0.1065 27 C -5.5342 0.2036 -1.0636 C.ar 1 UNL1 -0.2606 28 C -6.0194 0.1887 1.3281 C.ar 1 UNL1 -0.1817 29 C -6.3112 0.6240 0.0228 C.ar 1 UNL1 0.1919 30 H2* 3.5274 0.0190 -1.6730 H 1 UNL1 0.1526 31 H1* 4.5987 -1.1218 1.0154 H 1 UNL1 0.1744 32 H3* 5.6169 1.1640 -2.2269 H 1 UNL1 0.1506 33 H4* 6.4730 1.7549 0.4675 H 1 UNL1 0.1847 34 H5*1 3.7438 2.7240 -0.7355 H 1 UNL1 0.1289 35 H5*2 5.3379 3.5044 -1.0911 H 1 UNL1 0.1534 36 H2* 3.9586 -2.1882 -1.3863 H 1 UNL1 0.3736 37 H3* 6.7462 -0.9804 -1.1946 H 1 UNL1 0.3494 38 H 2.5349 1.4292 2.2004 H 1 UNL1 0.2066 39 H5* 4.2849 3.2125 1.5138 H 1 UNL1 0.3176 40 H -1.9557 -0.4569 1.6522 H 1 UNL1 0.3391 41 H 0.8310 -3.5794 -1.6618 H 1 UNL1 0.1986 42 H -3.2424 -2.7638 1.5043 H 1 UNL1 0.1575 43 H -2.8198 -2.6701 -0.2240 H 1 UNL1 0.1906 44 H -3.8507 -0.9865 -1.6829 H 1 UNL1 0.1661 45 H -4.7213 -1.0192 2.5380 H 1 UNL1 0.1605 46 H -5.7520 0.5407 -2.0729 H 1 UNL1 0.1615 47 H -6.6326 0.5305 2.1628 H 1 UNL1 0.1797 @BOND 1 32 15 1 2 46 27 1 3 12 11 2 4 44 25 1 5 30 13 1 6 41 22 1 7 2 36 1 8 2 13 1 9 15 3 1 10 15 13 1 11 15 16 1 12 37 3 1 13 11 10 2 14 35 17 1 15 13 14 1 16 27 25 ar 17 27 29 ar 18 22 7 ar 19 22 9 ar 20 25 24 ar 21 34 17 1 22 7 18 ar 23 9 21 ar 24 17 16 1 25 17 4 1 26 43 23 1 27 10 29 1 28 16 33 1 29 16 1 1 30 29 28 ar 31 18 5 ar 32 18 20 ar 33 24 23 1 34 24 26 ar 35 14 5 1 36 14 1 1 37 14 31 1 38 21 20 ar 39 21 8 1 40 23 8 1 41 23 42 1 42 5 19 ar 43 4 39 1 44 20 6 ar 45 8 40 1 46 28 26 ar 47 28 47 1 48 26 45 1 49 19 6 ar 50 19 38 1