@MOLECULE (2S)-2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purine-1,3,7-triium-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]propanamide 61 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.9039 1.1486 0.5649 O.3 1 UNL1 -0.4142 2 O 0.1626 0.1009 -2.3403 O.3 1 UNL1 -0.5467 3 O -1.4757 1.0609 2.6425 O.3 1 UNL1 -0.5412 4 O -1.4822 -2.9605 0.8716 O.2 1 UNL1 -0.5557 5 N 2.9634 0.3573 -0.0834 N.ar 1 UNL1 -0.3857 6 N -1.3153 -1.4058 -0.7538 N.am 1 UNL1 -0.5733 7 N 4.5708 -0.5063 1.2732 N.ar 1 UNL1 -0.3437 8 N 4.4209 1.5122 -1.7163 N.ar 1 UNL1 -0.5330 9 N -3.2142 -4.3998 -0.9405 N.3 1 UNL1 -0.6269 10 N 7.6166 0.1103 0.6355 N.pl3 1 UNL1 -0.3181 11 N 6.7735 1.2577 -1.2202 N.ar 1 UNL1 -0.5895 12 N -6.2738 2.7180 -0.3678 N.2 1 UNL1 -0.4390 13 N -7.3506 3.1509 0.0822 N.2 1 UNL1 0.4333 14 N -8.2580 3.7607 0.3942 N.2 1 UNL1 -0.2103 15 C -0.0795 -0.8923 -0.1901 C.3 1 UNL1 0.0137 16 C 0.9222 -0.4080 -1.2735 C.3 1 UNL1 0.0608 17 C -0.3069 0.3910 0.6528 C.3 1 UNL1 0.0295 18 C 1.6577 0.7756 -0.5693 C.3 1 UNL1 0.2498 19 C -0.5530 0.1224 2.1365 C.3 1 UNL1 -0.0332 20 C 4.1830 0.7687 -0.6080 C.ar 1 UNL1 0.2954 21 C -1.9611 -2.4410 -0.1193 C.2 1 UNL1 0.5199 22 C 3.2607 -0.4020 1.0794 C.ar 1 UNL1 0.1411 23 C -3.2785 -2.9451 -0.7336 C.3 1 UNL1 -0.0028 24 C 5.1906 0.2101 0.2479 C.ar 1 UNL1 -0.2006 25 C -4.4144 -2.6299 0.2646 C.3 1 UNL1 -0.3046 26 C 6.5459 0.4947 -0.0957 C.ar 1 UNL1 0.4410 27 C -4.9026 -1.2264 0.1020 C.ar 1 UNL1 0.0083 28 C 5.7369 1.7202 -1.9499 C.ar 1 UNL1 0.3058 29 C -5.8927 -0.9452 -0.8446 C.ar 1 UNL1 -0.1597 30 C -4.3880 -0.2010 0.8979 C.ar 1 UNL1 -0.1587 31 C 8.9814 0.3527 0.1654 C.3 1 UNL1 -0.2318 32 C 7.4524 -0.8404 1.7361 C.3 1 UNL1 -0.2379 33 C -6.3882 0.3463 -0.9812 C.ar 1 UNL1 -0.1634 34 C -4.8689 1.0979 0.7678 C.ar 1 UNL1 -0.1322 35 C -5.8757 1.3641 -0.1674 C.ar 1 UNL1 0.1193 36 H 0.4087 -1.6910 0.4366 H 1 UNL1 0.1816 37 H 1.5989 -1.2035 -1.6375 H 1 UNL1 0.1520 38 H -1.1076 1.0330 0.2183 H 1 UNL1 0.1685 39 H 1.7565 1.6894 -1.2129 H 1 UNL1 0.1888 40 H -1.6916 -0.9150 -1.5527 H 1 UNL1 0.3359 41 H -1.0640 -0.8496 2.3039 H 1 UNL1 0.1686 42 H 0.3804 0.1557 2.7280 H 1 UNL1 0.1366 43 H 0.7507 0.3935 -3.0717 H 1 UNL1 0.3397 44 H 2.4864 -0.8206 1.7027 H 1 UNL1 0.1988 45 H -3.4911 -2.4609 -1.7213 H 1 UNL1 0.1611 46 H -1.0937 1.9642 2.6207 H 1 UNL1 0.3217 47 H -5.2445 -3.3562 0.1013 H 1 UNL1 0.1823 48 H -4.0755 -2.8239 1.3056 H 1 UNL1 0.1741 49 H -2.9969 -4.8905 -0.0826 H 1 UNL1 0.2684 50 H -2.5375 -4.6538 -1.6432 H 1 UNL1 0.2553 51 H 5.9954 2.3281 -2.8351 H 1 UNL1 0.1994 52 H -6.2836 -1.7435 -1.4753 H 1 UNL1 0.1625 53 H -3.6076 -0.4093 1.6346 H 1 UNL1 0.1776 54 H 9.0221 1.2549 -0.4818 H 1 UNL1 0.1875 55 H 9.3579 -0.4982 -0.4285 H 1 UNL1 0.1455 56 H 9.6511 0.5274 1.0238 H 1 UNL1 0.1472 57 H 8.4152 -1.0464 2.2281 H 1 UNL1 0.1500 58 H 7.0163 -1.7955 1.3864 H 1 UNL1 0.1606 59 H 6.7548 -0.4275 2.4961 H 1 UNL1 0.1811 60 H -7.1591 0.5687 -1.7165 H 1 UNL1 0.1627 61 H -4.4632 1.9026 1.3829 H 1 UNL1 0.1767 @BOND 1 43 2 1 2 51 28 1 3 2 16 1 4 28 8 ar 5 28 11 ar 6 45 23 1 7 60 33 1 8 8 20 ar 9 50 9 1 10 37 16 1 11 40 6 1 12 52 29 1 13 16 18 1 14 16 15 1 15 11 26 ar 16 39 18 1 17 33 29 ar 18 33 35 ar 19 9 23 1 20 9 49 1 21 29 27 ar 22 6 15 1 23 6 21 am 24 23 21 1 25 23 25 1 26 20 5 ar 27 20 24 ar 28 18 5 1 29 18 1 1 30 54 31 1 31 55 31 1 32 12 35 1 33 12 13 2 34 15 36 1 35 15 17 1 36 35 34 ar 37 21 4 2 38 26 24 ar 39 26 10 1 40 5 22 ar 41 13 14 2 42 47 25 1 43 27 25 1 44 27 30 ar 45 31 10 1 46 31 56 1 47 38 17 1 48 24 7 ar 49 25 48 1 50 1 17 1 51 10 32 1 52 17 19 1 53 34 30 ar 54 34 61 1 55 30 53 1 56 22 7 ar 57 22 44 1 58 58 32 1 59 32 57 1 60 32 59 1 61 19 41 1 62 19 3 1 63 19 42 1 64 46 3 1