@MOLECULE 5'-s-[1-(2-{[(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}ethyl)-4-piperidinyl]-5'-thioadenosine 73 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.6086 2.1838 1.1894 S.3 1 UNL1 -0.0449 2 O 5.6214 0.0675 2.1438 O.3 1 UNL1 -0.3935 3 O 8.5997 1.1271 1.5230 O.3 1 UNL1 -0.5347 4 O 8.4102 -1.4250 1.6079 O.3 1 UNL1 -0.5445 5 O -9.7984 1.8636 0.5371 O.2 1 UNL1 -0.3492 6 N -0.0844 1.9120 -1.6716 N.3 1 UNL1 -0.4310 7 N 5.0173 -1.7598 0.8509 N.ar 1 UNL1 -0.3736 8 N 2.9444 -2.6703 0.5385 N.ar 1 UNL1 -0.3377 9 N -3.5556 1.2013 -0.5119 N.3 1 UNL1 -0.5591 10 N 5.4926 -1.1541 -1.5233 N.ar 1 UNL1 -0.5411 11 N 3.7118 -1.7929 -3.0321 N.ar 1 UNL1 -0.5695 12 N 1.7235 -2.8042 -2.3285 N.pl3 1 UNL1 -0.5488 13 N -7.1291 1.1017 -0.1757 N.ar 1 UNL1 -0.2396 14 N -6.5077 -1.6279 0.1173 N.ar 1 UNL1 -0.3999 15 N -8.7170 -2.0617 0.7923 N.ar 1 UNL1 -0.5233 16 N -10.3422 -0.2930 0.9819 N.ar 1 UNL1 -0.6250 17 N -10.8997 -2.4715 1.6170 N.pl3 1 UNL1 -0.6042 18 C 6.1700 1.1851 1.4490 C.3 1 UNL1 0.0761 19 C 7.4865 0.6883 0.7974 C.3 1 UNL1 0.0599 20 C 7.3830 -0.8624 0.8254 C.3 1 UNL1 0.0364 21 C 6.0928 -1.1538 1.6306 C.3 1 UNL1 0.2606 22 C 2.5085 2.2679 -0.2993 C.3 1 UNL1 -0.1262 23 C 1.3256 3.1807 0.0225 C.3 1 UNL1 -0.3134 24 C 2.0074 0.8798 -0.6891 C.3 1 UNL1 -0.3407 25 C 5.2034 1.7156 0.4041 C.3 1 UNL1 -0.3805 26 C 0.3843 3.2314 -1.2031 C.3 1 UNL1 -0.1045 27 C 1.0554 1.0025 -1.8977 C.3 1 UNL1 -0.0979 28 C -1.1171 1.3267 -0.7883 C.3 1 UNL1 -0.1202 29 C 4.7482 -1.6682 -0.5084 C.ar 1 UNL1 0.2931 30 C -2.4839 1.8407 -1.3074 C.3 1 UNL1 -0.1145 31 C 3.8612 -2.3487 1.4433 C.ar 1 UNL1 0.1588 32 C 3.4540 -2.2659 -0.6943 C.ar 1 UNL1 -0.2065 33 C 2.9499 -2.3094 -2.0194 C.ar 1 UNL1 0.4623 34 C -4.8964 1.6098 -0.9901 C.3 1 UNL1 -0.1004 35 C 4.9198 -1.2549 -2.7420 C.ar 1 UNL1 0.3020 36 C -5.9104 0.6280 -0.4639 C.ar 1 UNL1 0.0379 37 C -5.5942 -0.7514 -0.3072 C.ar 1 UNL1 0.0679 38 C -8.0627 0.2360 0.2505 C.ar 1 UNL1 -0.1215 39 C -7.7514 -1.1426 0.3879 C.ar 1 UNL1 0.2917 40 C -9.4421 0.7206 0.5904 C.ar 1 UNL1 0.5956 41 C -9.9957 -1.5503 1.1054 C.ar 1 UNL1 0.5896 42 H 6.3642 1.9178 2.2675 H 1 UNL1 0.1686 43 H 7.6683 1.0945 -0.2186 H 1 UNL1 0.1686 44 H 7.4115 -1.3222 -0.1850 H 1 UNL1 0.1807 45 H 6.2857 -1.7901 2.5373 H 1 UNL1 0.1819 46 H 3.0982 2.7038 -1.1390 H 1 UNL1 0.1482 47 H 1.6608 4.2054 0.2719 H 1 UNL1 0.1528 48 H 0.7682 2.8196 0.9083 H 1 UNL1 0.1531 49 H 1.4824 0.3885 0.1539 H 1 UNL1 0.1642 50 H 2.8436 0.2064 -0.9474 H 1 UNL1 0.1438 51 H 5.6327 2.6045 -0.0969 H 1 UNL1 0.1698 52 H 5.0241 0.9630 -0.3866 H 1 UNL1 0.1762 53 H 0.6712 0.0015 -2.1880 H 1 UNL1 0.1410 54 H 1.6115 1.3869 -2.7831 H 1 UNL1 0.1451 55 H 0.9075 3.7127 -2.0606 H 1 UNL1 0.1428 56 H -0.4961 3.8690 -0.9791 H 1 UNL1 0.1337 57 H -1.0999 0.2163 -0.8491 H 1 UNL1 0.1528 58 H -0.9782 1.5806 0.2814 H 1 UNL1 0.1228 59 H 8.5813 0.7738 2.4442 H 1 UNL1 0.3311 60 H 9.2891 -1.1316 1.2711 H 1 UNL1 0.3390 61 H -2.5194 2.9487 -1.2757 H 1 UNL1 0.1188 62 H -2.5997 1.5445 -2.3741 H 1 UNL1 0.1560 63 H 3.7873 -2.5013 2.5108 H 1 UNL1 0.2038 64 H -3.4518 1.4117 0.4813 H 1 UNL1 0.2604 65 H -4.9198 1.5827 -2.1072 H 1 UNL1 0.1633 66 H -5.1721 2.6512 -0.6979 H 1 UNL1 0.1553 67 H 5.4922 -0.8513 -3.5964 H 1 UNL1 0.2013 68 H 1.1657 -3.2349 -1.6143 H 1 UNL1 0.3295 69 H 1.4221 -2.8580 -3.2826 H 1 UNL1 0.3230 70 H -4.5843 -1.1340 -0.5246 H 1 UNL1 0.2142 71 H -8.4400 -3.0202 0.9744 H 1 UNL1 0.3412 72 H -10.8412 -3.4315 1.3432 H 1 UNL1 0.3015 73 H -11.8360 -2.1256 1.7880 H 1 UNL1 0.3295 @BOND 1 67 35 1 2 69 12 1 3 11 35 ar 4 11 33 ar 5 54 27 1 6 35 10 ar 7 62 30 1 8 12 33 1 9 12 68 1 10 53 27 1 11 65 34 1 12 55 26 1 13 33 32 ar 14 27 6 1 15 27 24 1 16 6 26 1 17 6 28 1 18 10 29 ar 19 30 61 1 20 30 28 1 21 30 9 1 22 26 56 1 23 26 23 1 24 46 22 1 25 34 66 1 26 34 9 1 27 34 36 1 28 50 24 1 29 57 28 1 30 28 58 1 31 32 29 ar 32 32 8 ar 33 24 22 1 34 24 49 1 35 70 37 1 36 9 64 1 37 29 7 ar 38 36 37 ar 39 36 13 ar 40 52 25 1 41 37 14 ar 42 22 23 1 43 22 1 1 44 43 19 1 45 44 20 1 46 13 38 ar 47 51 25 1 48 23 47 1 49 23 48 1 50 14 39 ar 51 38 39 ar 52 38 40 ar 53 39 15 ar 54 25 1 1 55 25 18 1 56 5 40 2 57 8 31 ar 58 40 16 ar 59 15 71 1 60 15 41 ar 61 19 20 1 62 19 18 1 63 19 3 1 64 20 4 1 65 20 21 1 66 7 31 ar 67 7 21 1 68 16 41 ar 69 41 17 1 70 60 4 1 71 72 17 1 72 31 63 1 73 18 2 1 74 18 42 1 75 3 59 1 76 17 73 1 77 21 2 1 78 21 45 1