@MOLECULE [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(1r,2s,3r,4r)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] (hydroxy-phosphonooxy-phosphoryl) phosphate 68 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 1.5147 -0.4999 0.9737 P.3 1 UNL1 0.3614 2 P 4.0114 -1.9978 0.0009 P.3 1 UNL1 0.4217 3 P 5.5015 0.6663 -0.0651 P.3 1 UNL1 0.4121 4 O -0.4848 2.4841 -0.8784 O.3 1 UNL1 -0.4066 5 O 1.3819 5.1582 -1.3209 O.3 1 UNL1 -0.5306 6 O -1.0910 5.7623 -1.1187 O.3 1 UNL1 -0.5204 7 O 1.5101 0.8281 0.0602 O.3 1 UNL1 -0.2703 8 O 0.6637 -1.4666 0.0262 O.3 1 UNL1 -0.2506 9 O 2.9645 -0.9565 0.6091 O.3 1 UNL1 -0.1865 10 O -0.0740 -3.9892 0.2866 O.3 1 UNL1 -0.5845 11 O 1.2114 -0.3652 2.3845 O.2 1 UNL1 -0.2855 12 O -2.4934 -3.8107 1.3488 O.3 1 UNL1 -0.5561 13 O -2.4491 -4.6931 -2.1196 O.3 1 UNL1 -0.5679 14 O -4.0755 -6.8400 -0.9199 O.3 1 UNL1 -0.5540 15 O 5.0497 -0.8525 -0.3068 O.3 1 UNL1 -0.2415 16 O -2.6996 -0.6618 -0.7378 O.2 1 UNL1 -0.4470 17 O 4.5265 -2.7504 1.2875 O.3 1 UNL1 -0.3052 18 O 3.7735 -2.8607 -1.1255 O.2 1 UNL1 -0.1676 19 O 6.8564 0.5656 -0.8832 O.3 1 UNL1 -0.2675 20 O 4.5724 1.4959 -1.0502 O.3 1 UNL1 -0.3811 21 O 5.6851 1.1383 1.2869 O.2 1 UNL1 -0.2331 22 N -2.4426 2.9922 0.2458 N.ar 1 UNL1 -0.3833 23 N -3.3952 2.0895 2.1096 N.ar 1 UNL1 -0.3237 24 N -4.3161 2.6153 -1.3423 N.ar 1 UNL1 -0.5072 25 N -6.2283 1.5509 -0.3093 N.ar 1 UNL1 -0.5662 26 N -6.3243 0.9671 1.9513 N.pl3 1 UNL1 -0.5515 27 C 0.7775 4.4389 -0.2835 C.3 1 UNL1 0.0416 28 C -0.7350 4.7722 -0.1879 C.3 1 UNL1 0.0191 29 C 0.8279 2.9244 -0.5590 C.3 1 UNL1 0.0237 30 C -1.4572 3.4926 -0.6888 C.3 1 UNL1 0.2636 31 C 1.3454 2.1289 0.6516 C.3 1 UNL1 -0.0594 32 C -3.7098 2.5507 -0.1324 C.ar 1 UNL1 0.3117 33 C -2.2964 2.6515 1.6195 C.ar 1 UNL1 0.1276 34 C -4.3042 2.0068 1.0549 C.ar 1 UNL1 -0.2026 35 C -0.9383 -3.0858 -0.3746 C.3 1 UNL1 0.1014 36 C -0.7519 -1.6504 0.1890 C.3 1 UNL1 -0.0607 37 C -2.3484 -3.6156 -0.0383 C.3 1 UNL1 0.0979 38 C -2.5716 -4.9750 -0.7369 C.3 1 UNL1 0.0579 39 C -5.6217 1.4950 0.9155 C.ar 1 UNL1 0.4731 40 C -5.5610 2.0897 -1.3579 C.ar 1 UNL1 0.3097 41 C -3.9713 -5.5184 -0.4285 C.3 1 UNL1 -0.0582 42 C -1.4963 -0.6378 -0.6798 C.2 1 UNL1 0.3159 43 H 0.8917 5.0340 -2.1702 H 1 UNL1 0.3347 44 H -0.5103 6.5540 -1.0189 H 1 UNL1 0.3344 45 H 0.8604 -3.6977 0.2057 H 1 UNL1 0.3561 46 H -1.6391 -4.1144 1.7347 H 1 UNL1 0.3384 47 H -2.8554 -5.4210 -2.6388 H 1 UNL1 0.3356 48 H -3.6004 -7.4677 -0.3396 H 1 UNL1 0.3131 49 H 4.6585 -2.0800 2.0607 H 1 UNL1 0.3301 50 H 6.6611 0.1385 -1.8026 H 1 UNL1 0.3141 51 H 3.5864 1.2911 -0.8273 H 1 UNL1 0.3482 52 H -7.2345 0.5761 1.8036 H 1 UNL1 0.3232 53 H -5.8879 0.8598 2.8465 H 1 UNL1 0.3262 54 H 1.3591 4.7566 0.6051 H 1 UNL1 0.1593 55 H -1.0515 5.0952 0.8227 H 1 UNL1 0.1487 56 H 1.4177 2.6812 -1.4757 H 1 UNL1 0.1721 57 H -1.9408 3.6397 -1.6996 H 1 UNL1 0.2071 58 H 2.3360 2.5087 0.9839 H 1 UNL1 0.1432 59 H 0.6359 2.1795 1.4986 H 1 UNL1 0.1386 60 H -1.3867 2.8418 2.1640 H 1 UNL1 0.1911 61 H -0.7240 -3.1291 -1.4665 H 1 UNL1 0.1581 62 H -1.1254 -1.6040 1.2437 H 1 UNL1 0.1820 63 H -3.1469 -2.8773 -0.3004 H 1 UNL1 0.1837 64 H -1.7759 -5.7055 -0.4711 H 1 UNL1 0.1400 65 H -6.0946 2.1001 -2.3245 H 1 UNL1 0.2023 66 H -4.2050 -5.4810 0.6501 H 1 UNL1 0.1423 67 H -4.7561 -4.9779 -0.9935 H 1 UNL1 0.1584 68 H -0.9068 0.1005 -1.2418 H 1 UNL1 0.1494 @BOND 1 47 13 1 2 65 40 1 3 43 5 1 4 13 38 1 5 50 19 1 6 57 30 1 7 56 29 1 8 61 35 1 9 40 24 ar 10 40 25 ar 11 24 32 ar 12 5 27 1 13 68 42 1 14 18 2 2 15 6 44 1 16 6 28 1 17 20 51 1 18 20 3 1 19 67 41 1 20 14 41 1 21 14 48 1 22 19 3 1 23 4 30 1 24 4 29 1 25 16 42 2 26 38 64 1 27 38 41 1 28 38 37 1 29 30 28 1 30 30 22 1 31 42 36 1 32 29 27 1 33 29 31 1 34 41 66 1 35 35 37 1 36 35 36 1 37 35 10 1 38 25 39 ar 39 15 3 1 40 15 2 1 41 63 37 1 42 27 28 1 43 27 54 1 44 28 55 1 45 32 22 ar 46 32 34 ar 47 3 21 2 48 37 12 1 49 2 9 1 50 2 17 1 51 8 36 1 52 8 1 1 53 7 31 1 54 7 1 1 55 36 62 1 56 45 10 1 57 22 33 ar 58 9 1 1 59 31 58 1 60 31 59 1 61 39 34 ar 62 39 26 1 63 1 11 2 64 34 23 ar 65 17 49 1 66 12 46 1 67 33 23 ar 68 33 60 1 69 52 26 1 70 26 53 1