@MOLECULE (2r,3r,4s,5s)-2-(6-amino-9h-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydro-3,4-furandiol 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.5172 -2.6119 -2.3147 S.3 1 UNL1 0.0521 2 S 1.3899 -3.3866 -0.7243 S.3 1 UNL1 -0.0122 3 O -1.5013 0.7525 -2.6750 O.3 1 UNL1 -0.4247 4 O 0.1001 3.2884 -1.7312 O.3 1 UNL1 -0.5162 5 O 1.6853 1.2729 -2.0857 O.3 1 UNL1 -0.5557 6 O 3.3016 3.0150 1.9954 O.2 1 UNL1 -0.3717 7 O 3.5850 2.4849 -0.0683 O.2 1 UNL1 -0.4373 8 N -2.6948 1.2477 -0.7485 N.ar 1 UNL1 -0.3764 9 N -4.7024 0.4302 -0.0265 N.ar 1 UNL1 -0.3372 10 N -1.2796 0.4014 1.1240 N.ar 1 UNL1 -0.5446 11 N -2.5542 -0.7789 2.8097 N.ar 1 UNL1 -0.5720 12 N -4.8624 -1.1271 2.6733 N.pl3 1 UNL1 -0.5482 13 N 3.2794 2.2072 1.0850 N.pl3 1 UNL1 0.6300 14 C -0.3628 2.1336 -1.1015 C.3 1 UNL1 0.0605 15 C 0.5191 0.8890 -1.3985 C.3 1 UNL1 0.0413 16 C -1.7368 1.7609 -1.7257 C.3 1 UNL1 0.2429 17 C -0.2901 0.0375 -2.4001 C.3 1 UNL1 0.1085 18 C -0.6946 -1.3305 -1.8680 C.3 1 UNL1 -0.4177 19 C -2.4431 0.5792 0.4433 C.ar 1 UNL1 0.2925 20 C -4.0890 1.0946 -0.9993 C.ar 1 UNL1 0.1485 21 C -3.7151 0.0896 0.8967 C.ar 1 UNL1 -0.2020 22 C -3.7314 -0.6102 2.1312 C.ar 1 UNL1 0.4668 23 C -1.4139 -0.2723 2.2864 C.ar 1 UNL1 0.3013 24 C 2.9579 -2.5388 -0.2988 C.3 1 UNL1 -0.3700 25 C 2.7421 -1.4733 0.7134 C.ar 1 UNL1 0.0050 26 C 3.0850 -0.1540 0.4150 C.ar 1 UNL1 -0.1218 27 C 2.2252 -1.7820 1.9783 C.ar 1 UNL1 -0.1021 28 C 2.8959 0.8356 1.3831 C.ar 1 UNL1 -0.0742 29 C 2.0339 -0.7831 2.9293 C.ar 1 UNL1 -0.1669 30 C 2.3636 0.5386 2.6391 C.ar 1 UNL1 -0.0792 31 H -0.4132 2.4091 -0.0262 H 1 UNL1 0.1868 32 H 0.7869 0.3442 -0.4703 H 1 UNL1 0.1565 33 H -2.2047 2.5988 -2.3031 H 1 UNL1 0.1780 34 H 0.2104 0.0001 -3.3985 H 1 UNL1 0.1782 35 H -1.6651 -1.6309 -2.3277 H 1 UNL1 0.1952 36 H -0.9018 -1.2993 -0.7816 H 1 UNL1 0.1829 37 H 0.5905 3.0637 -2.5624 H 1 UNL1 0.3389 38 H 2.2802 1.7863 -1.4854 H 1 UNL1 0.3467 39 H -4.5530 1.5019 -1.8860 H 1 UNL1 0.2028 40 H -0.4937 -0.4339 2.8758 H 1 UNL1 0.1975 41 H 3.4651 -2.1615 -1.2102 H 1 UNL1 0.1805 42 H 3.6306 -3.3330 0.0938 H 1 UNL1 0.1790 43 H -5.7412 -1.0114 2.2031 H 1 UNL1 0.3305 44 H -4.8365 -1.6066 3.5520 H 1 UNL1 0.3230 45 H 3.5005 0.1026 -0.5659 H 1 UNL1 0.1892 46 H 1.9653 -2.8135 2.2250 H 1 UNL1 0.1652 47 H 1.6314 -1.0382 3.9102 H 1 UNL1 0.1638 48 H 2.2116 1.3302 3.3792 H 1 UNL1 0.1858 @BOND 1 34 17 1 2 3 17 1 3 3 16 1 4 37 4 1 5 17 18 1 6 17 15 1 7 35 18 1 8 1 18 1 9 1 2 1 10 33 16 1 11 5 38 1 12 5 15 1 13 39 20 1 14 18 36 1 15 4 14 1 16 16 14 1 17 16 8 1 18 15 14 1 19 15 32 1 20 41 24 1 21 14 31 1 22 20 8 ar 23 20 9 ar 24 8 19 ar 25 2 24 1 26 45 26 1 27 24 42 1 28 24 25 1 29 7 13 2 30 9 21 ar 31 26 25 ar 32 26 28 ar 33 19 21 ar 34 19 10 ar 35 25 27 ar 36 21 22 ar 37 13 28 1 38 13 6 2 39 10 23 ar 40 28 30 ar 41 27 46 1 42 27 29 ar 43 22 12 1 44 22 11 ar 45 43 12 1 46 23 11 ar 47 23 40 1 48 30 29 ar 49 30 48 1 50 12 44 1 51 29 47 1