@MOLECULE 5'-s-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-1,4,7,8-tetrahydro-6-pteridinyl)methyl]amino}ethyl)-4-piperidinyl]-5'-thioadenosine 43 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.7009 -1.9758 -0.9352 C.1 1 UNL1 -0.1781 2 N 7.7102 0.2197 -0.5720 N.ar 1 UNL1 -0.6015 3 O 5.8957 0.1911 0.8483 O.2 1 UNL1 -0.3070 4 S 1.0683 -2.4937 0.0729 S.3 1 UNL1 0.2286 5 C 5.0115 -1.7988 -1.4314 C.2 1 UNL1 0.4049 6 N 9.7353 0.0731 -1.6209 N.ar 1 UNL1 -0.4360 7 O 5.7558 -2.6729 -1.7912 O.2 1 UNL1 -0.3201 8 C 5.4785 -0.3432 -1.4659 C.2 1 UNL1 0.2877 9 N 12.2863 1.3290 0.4276 N.1 1 UNL1 -0.0759 10 O 5.1985 0.4319 -2.3262 O.2 1 UNL1 -0.2647 11 C 6.3278 0.0543 -0.2540 C.2 1 UNL1 0.4972 12 N 9.7487 2.5569 3.1243 N.1 1 UNL1 -0.1568 13 C 8.3101 -0.2132 -1.7758 C.ar 1 UNL1 0.5438 14 N 8.3476 1.3576 1.4287 N.pl3 1 UNL1 -0.2670 15 O -5.3688 2.0156 0.4815 O.2 1 UNL1 -0.2357 16 C 9.9851 0.6263 -0.4806 C.ar 1 UNL1 0.1941 17 N -3.1762 -1.7377 1.9821 N.pl3 1 UNL1 -0.1406 18 C 11.2482 1.0198 0.0232 C.1 1 UNL1 0.0464 19 C 9.1743 1.9854 2.2930 C.1 1 UNL1 0.1933 20 N -9.2814 2.7811 -0.9178 N.2 1 UNL1 -0.3389 21 C 8.6720 0.8132 0.3252 C.ar 1 UNL1 0.2957 22 N -7.5458 4.5261 -0.0221 N.pl3 1 UNL1 -0.0510 23 C 2.5738 -2.1532 -0.5081 C.1 1 UNL1 -0.0665 24 N -6.8001 3.4382 -0.6997 N.am 1 UNL1 -0.3693 25 C 0.2980 -0.8934 0.3769 C.3 1 UNL1 0.2958 26 N -7.1918 -0.0885 0.1344 N.2 1 UNL1 -0.2428 27 C -0.9806 -1.1129 0.8795 C.1 1 UNL1 -0.1811 28 N -9.6880 0.4625 -0.9198 N.3 1 UNL1 -0.4173 29 C -2.1009 -1.3460 1.3173 C.1 1 UNL1 0.1665 30 C 1.4949 1.3639 -0.0885 C.1 1 UNL1 0.4009 31 C 0.9073 0.2447 0.1401 C.1 1 UNL1 -0.7105 32 C -4.3558 -1.8577 1.6242 C.1 1 UNL1 0.1078 33 C -7.7188 -2.4495 0.5177 C.2 1 UNL1 -0.4062 34 C -8.2702 3.6590 -0.6365 C.2 1 UNL1 0.2910 35 C -6.4290 2.2175 -0.0147 C.2 1 UNL1 0.4947 36 C -8.1143 -1.1491 0.0101 C.3 1 UNL1 0.1998 37 C -9.3075 -0.8484 -0.5374 C.3 1 UNL1 -0.3394 38 C -8.3496 -3.5734 0.1206 C.2 1 UNL1 0.5466 39 C -10.6596 -0.4796 -1.1430 C.3 1 UNL1 0.6384 40 C -8.8652 1.5431 -0.7189 C.3 1 UNL1 0.3600 41 C -7.5053 1.1211 -0.1880 C.2 1 UNL1 -0.0434 42 C -5.6053 -2.1596 1.5104 C.1 1 UNL1 0.1099 43 N -6.7735 -2.5631 1.5641 N.pl3 1 UNL1 -0.1535 @BOND 1 10 8 2 2 7 5 2 3 13 6 ar 4 13 2 ar 5 6 16 ar 6 8 5 1 7 8 11 1 8 5 1 1 9 39 28 1 10 39 37 1 11 1 23 3 12 28 40 1 13 28 37 1 14 20 40 1 15 20 34 2 16 40 41 1 17 24 34 1 18 24 22 1 19 24 35 am 20 34 22 1 21 2 11 am 22 2 21 ar 23 37 36 1 24 23 4 1 25 16 18 1 26 16 21 ar 27 11 3 2 28 41 35 1 29 41 26 2 30 30 31 3 31 35 15 2 32 36 26 1 33 36 33 1 34 18 9 3 35 4 25 1 36 38 33 2 37 31 25 1 38 21 14 1 39 25 27 1 40 33 43 1 41 27 29 3 42 29 17 1 43 14 19 1 44 42 43 1 45 42 32 3 46 32 17 1 47 19 12 3