@MOLECULE 9-[5-s-(2-aminoethyl)-5-thio-beta-l-lyxofuranosyl]-n-(4-nitrobenzyl)-9h-purin-6-amine 55 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.8806 -0.2089 -0.4159 C.3 1 UNL1 0.0719 2 C 3.5050 1.2970 0.7485 C.3 1 UNL1 0.2404 3 C 4.0057 2.0650 -0.5176 C.3 1 UNL1 0.0530 4 C 5.2001 1.1922 -1.0091 C.3 1 UNL1 0.0858 5 C -0.2121 3.6855 -0.0224 C.ar 1 UNL1 0.3070 6 C 1.5081 -0.2390 1.2042 C.ar 1 UNL1 0.1663 7 C -5.6021 0.1469 1.4165 C.ar 1 UNL1 -0.1746 8 C -6.5481 -0.8028 1.0456 C.ar 1 UNL1 -0.0861 9 C -6.0692 -0.3449 -1.3014 C.ar 1 UNL1 -0.0849 10 C -5.1249 0.6020 -0.9171 C.ar 1 UNL1 -0.1576 11 C 4.0345 -1.0414 -1.3578 C.3 1 UNL1 -0.3776 12 C -3.8684 1.8709 0.8508 C.3 1 UNL1 -0.0883 13 C 5.1865 -3.3947 -0.1606 C.3 1 UNL1 -0.3383 14 C 5.4079 -3.1397 1.3361 C.3 1 UNL1 -0.0994 15 H 4.4593 1.2860 -2.8319 H 1 UNL1 0.3462 16 H 2.3828 2.7405 -1.4267 H 1 UNL1 0.3712 17 H -2.5728 0.2259 1.3218 H 1 UNL1 0.3418 18 H 7.0913 -3.0232 2.5502 H 1 UNL1 0.2496 19 H 7.1423 -4.2791 1.5022 H 1 UNL1 0.2470 20 C -1.4052 1.7986 0.7136 C.ar 1 UNL1 0.4612 21 C -4.8959 0.8501 0.4377 C.ar 1 UNL1 0.0121 22 C -6.7743 -1.0373 -0.3133 C.ar 1 UNL1 -0.0777 23 O -8.3543 -2.6355 0.1728 O.2 1 UNL1 -0.3956 24 O 5.3385 1.1564 -2.3939 O.3 1 UNL1 -0.5216 25 O 3.0730 2.0384 -1.5576 O.3 1 UNL1 -0.5670 26 O 4.1926 0.0700 0.8074 O.3 1 UNL1 -0.4129 27 N 6.8517 -3.3231 1.6204 N.3 1 UNL1 -0.6576 28 O -7.9750 -2.1918 -1.8987 O.2 1 UNL1 -0.3931 29 N -2.5771 1.1999 1.0354 N.pl3 1 UNL1 -0.4613 30 N -7.7697 -2.0247 -0.7075 N.pl3 1 UNL1 0.6180 31 S 3.5937 -2.7051 -0.7355 S.3 1 UNL1 -0.0139 32 C 1.0199 1.8509 0.5307 C.ar 1 UNL1 0.2779 33 C -0.1670 1.1129 0.8526 C.ar 1 UNL1 -0.1997 34 N 1.0152 3.1341 0.0733 N.ar 1 UNL1 -0.5583 35 N -1.3950 3.0945 0.2713 N.ar 1 UNL1 -0.5806 36 N 0.1802 -0.1734 1.2577 N.ar 1 UNL1 -0.3496 37 N 2.0767 0.9876 0.7635 N.ar 1 UNL1 -0.3600 38 H 5.7979 -0.7341 -0.0635 H 1 UNL1 0.1680 39 H 3.7718 1.8181 1.7062 H 1 UNL1 0.1589 40 H 4.2849 3.1098 -0.2836 H 1 UNL1 0.1474 41 H 6.1782 1.5797 -0.6527 H 1 UNL1 0.1545 42 H 3.0681 -0.5293 -1.5684 H 1 UNL1 0.1931 43 H 4.5514 -1.1400 -2.3356 H 1 UNL1 0.1823 44 H -0.2655 4.7281 -0.3823 H 1 UNL1 0.1983 45 H 2.1221 -1.0987 1.4484 H 1 UNL1 0.2235 46 H -3.7777 2.6939 0.0933 H 1 UNL1 0.1910 47 H -4.1537 2.3819 1.8039 H 1 UNL1 0.1609 48 H -5.4142 0.3391 2.4735 H 1 UNL1 0.1687 49 H -7.1085 -1.3608 1.8030 H 1 UNL1 0.1860 50 H -6.2587 -0.5485 -2.3609 H 1 UNL1 0.1875 51 H -4.5599 1.1460 -1.6767 H 1 UNL1 0.1747 52 H 6.0322 -2.9825 -0.7468 H 1 UNL1 0.1756 53 H 5.1717 -4.4785 -0.3779 H 1 UNL1 0.1606 54 H 5.1406 -2.0933 1.6165 H 1 UNL1 0.1581 55 H 4.7593 -3.8044 1.9471 H 1 UNL1 0.1173 @BOND 1 15 24 1 2 24 4 1 3 50 9 1 4 43 11 1 5 28 30 2 6 51 10 1 7 42 11 1 8 25 16 1 9 25 3 1 10 11 31 1 11 11 1 1 12 9 10 ar 13 9 22 ar 14 4 41 1 15 4 3 1 16 4 1 1 17 10 21 ar 18 52 13 1 19 31 13 1 20 30 22 1 21 30 23 2 22 3 40 1 23 3 2 1 24 1 38 1 25 1 26 1 26 44 5 1 27 53 13 1 28 22 8 ar 29 13 14 1 30 5 34 ar 31 5 35 ar 32 34 32 ar 33 46 12 1 34 35 20 ar 35 21 12 1 36 21 7 ar 37 32 37 ar 38 32 33 ar 39 20 33 ar 40 20 29 1 41 2 37 1 42 2 26 1 43 2 39 1 44 37 6 ar 45 12 29 1 46 12 47 1 47 33 36 ar 48 29 17 1 49 8 7 ar 50 8 49 1 51 6 36 ar 52 6 45 1 53 14 54 1 54 14 27 1 55 14 55 1 56 7 48 1 57 19 27 1 58 27 18 1