@MOLECULE triphosphoric acid, mono[[(1s,2r,3s,5s)-5-(6-amino-9h-purin-9-yl)-3-hydroxybicyclo[3.1.0]hex-2-yl]methyl] ester 49 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.4785 2.5321 -0.8929 O.3 1 UNL1 -0.4225 2 P 3.5250 1.9924 0.6144 P.3 1 UNL1 0.3842 3 O 4.6445 2.8752 1.3221 O.3 1 UNL1 -0.3975 4 O 2.2575 2.0513 1.3158 O.2 1 UNL1 -0.2219 5 O 3.9676 0.4981 0.4512 O.3 1 UNL1 -0.1683 6 P 4.9971 -0.5865 -0.1106 P.3 1 UNL1 0.3913 7 O 6.2568 -0.8406 0.5493 O.2 1 UNL1 -0.1924 8 O 5.1591 -0.3810 -1.6688 O.3 1 UNL1 -0.3515 9 O 4.0037 -1.7959 0.1775 O.3 1 UNL1 -0.0787 10 P 2.4352 -2.1308 0.1454 P.3 1 UNL1 0.3576 11 O 2.2954 -3.4150 0.8079 O.2 1 UNL1 -0.2756 12 O 1.9766 -2.0759 -1.3843 O.3 1 UNL1 -0.4172 13 O 1.8502 -0.7697 0.7022 O.3 1 UNL1 -0.1150 14 C 0.4382 -0.5396 0.8903 C.3 1 UNL1 -0.0601 15 C -0.1915 0.0327 -0.3871 C.3 1 UNL1 -0.1864 16 C -1.3834 -0.7860 -0.8426 C.3 1 UNL1 -0.1762 17 C -2.1151 -0.3322 -2.0895 C.3 1 UNL1 -0.3455 18 C -0.7188 1.4853 -0.1679 C.3 1 UNL1 0.1657 19 O -0.2951 2.2994 -1.2461 O.3 1 UNL1 -0.5804 20 C -2.2590 1.4719 -0.2417 C.3 1 UNL1 -0.3160 21 C -2.6392 0.0826 -0.7223 C.3 1 UNL1 0.1471 22 N -3.8786 -0.4378 -0.2426 N.ar 1 UNL1 -0.3069 23 C -4.1373 -1.7575 0.2105 C.ar 1 UNL1 0.1115 24 N -5.4059 -1.9136 0.5811 N.ar 1 UNL1 -0.3336 25 C -6.0275 -0.6862 0.3797 C.ar 1 UNL1 -0.2071 26 C -5.0744 0.2574 -0.1417 C.ar 1 UNL1 0.2872 27 N -5.3677 1.5513 -0.4365 N.ar 1 UNL1 -0.5030 28 C -6.6509 1.8919 -0.2077 C.ar 1 UNL1 0.2984 29 N -7.6367 1.0917 0.2729 N.ar 1 UNL1 -0.5746 30 C -7.3524 -0.2096 0.5735 C.ar 1 UNL1 0.4694 31 N -8.3557 -0.9929 1.0480 N.pl3 1 UNL1 -0.5544 32 H 3.6666 3.5307 -0.9044 H 1 UNL1 0.3188 33 H 5.5727 2.4883 1.1656 H 1 UNL1 0.3258 34 H 4.2973 0.0118 -2.0680 H 1 UNL1 0.3307 35 H 2.2424 -2.9307 -1.8607 H 1 UNL1 0.3176 36 H -0.1378 -1.3860 1.3048 H 1 UNL1 0.1294 37 H 0.5209 0.2307 1.6984 H 1 UNL1 0.1599 38 H 0.5750 0.0661 -1.2073 H 1 UNL1 0.1950 39 H -1.3590 -1.8456 -0.6049 H 1 UNL1 0.1629 40 H -1.6775 0.4341 -2.7308 H 1 UNL1 0.1867 41 H -2.6612 -1.0547 -2.6863 H 1 UNL1 0.1651 42 H -0.3431 1.9441 0.7703 H 1 UNL1 0.1319 43 H 0.6848 2.3404 -1.2552 H 1 UNL1 0.3341 44 H -2.7203 1.7171 0.7296 H 1 UNL1 0.1658 45 H -2.6270 2.2536 -0.9428 H 1 UNL1 0.1995 46 H -3.3714 -2.5160 0.2395 H 1 UNL1 0.1977 47 H -6.9392 2.9340 -0.4338 H 1 UNL1 0.2012 48 H -9.2788 -0.6249 1.1630 H 1 UNL1 0.3227 49 H -8.1730 -1.9493 1.2833 H 1 UNL1 0.3275 @BOND 1 40 17 1 2 41 17 1 3 17 16 1 4 17 21 1 5 34 8 1 6 35 12 1 7 8 6 1 8 12 10 1 9 43 19 1 10 19 18 1 11 38 15 1 12 45 20 1 13 32 1 1 14 1 2 1 15 16 21 1 16 16 39 1 17 16 15 1 18 21 22 1 19 21 20 1 20 27 28 ar 21 27 26 ar 22 47 28 1 23 15 18 1 24 15 14 1 25 22 26 ar 26 22 23 ar 27 20 18 1 28 20 44 1 29 28 29 ar 30 18 42 1 31 26 25 ar 32 6 9 1 33 6 5 1 34 6 7 2 35 10 9 1 36 10 13 1 37 10 11 2 38 23 46 1 39 23 24 ar 40 29 30 ar 41 25 30 ar 42 25 24 ar 43 5 2 1 44 30 31 1 45 2 4 2 46 2 3 1 47 13 14 1 48 14 36 1 49 14 37 1 50 31 48 1 51 31 49 1 52 33 3 1