@MOLECULE [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-iodopyridin-1-ium-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 68 72 0 0 0 SMALL GASTEIGER @ATOM 1 I 3.4248 0.2749 -1.9983 I 1 UNL11 -0.0238 2 P -3.5471 2.2000 -0.1008 P.3 1 UNL11 0.3575 3 P -5.4352 -0.2003 -0.3564 P.3 1 UNL11 0.3685 4 O 0.2079 1.8935 2.6995 O.3 1 UNL11 -0.4288 5 O -2.2462 -2.9928 -1.0347 O.3 1 UNL11 -0.3747 6 O 0.0915 4.1435 0.0889 O.3 1 UNL11 -0.5603 7 O 2.1204 4.1662 1.6961 O.3 1 UNL11 -0.5169 8 O -2.0069 -5.0421 1.2156 O.3 1 UNL11 -0.5402 9 O 0.3962 -3.9354 0.9280 O.3 1 UNL11 -0.5629 10 O -2.1284 1.4665 -0.0686 O.3 1 UNL11 -0.2068 11 O -4.4703 -1.4557 -0.4428 O.3 1 UNL11 -0.1686 12 O -4.6272 1.1459 -0.5391 O.3 1 UNL11 -0.1905 13 O -3.7665 2.5926 1.4301 O.3 1 UNL11 -0.4015 14 O -5.9166 -0.2208 1.1670 O.3 1 UNL11 -0.4065 15 O -3.5731 3.2562 -1.0971 O.2 1 UNL11 -0.2138 16 O -6.4199 -0.2224 -1.4218 O.2 1 UNL11 -0.1993 17 N 2.0634 0.6206 2.2480 N.ar 1 UNL11 -0.3726 18 N -0.4747 -1.4535 -1.1640 N.ar 1 UNL11 -0.3320 19 N 1.9771 -1.6503 2.1003 N.ar 1 UNL11 -0.4078 20 N 4.3914 0.9494 1.4446 N.ar 1 UNL11 -0.4912 21 N 5.4968 -1.1303 0.8902 N.ar 1 UNL11 -0.5610 22 N 4.4934 -3.2292 1.0943 N.pl3 1 UNL11 -0.5578 23 C 0.4123 2.8323 0.4905 C.3 1 UNL11 0.0486 24 C 1.7891 2.8990 1.2003 C.3 1 UNL11 0.0753 25 C -0.5641 2.3417 1.5784 C.3 1 UNL11 0.0242 26 C 1.5875 1.9975 2.4559 C.3 1 UNL11 0.2618 27 C -1.9856 -3.6413 1.2437 C.3 1 UNL11 0.0736 28 C -0.6498 -3.0230 0.7539 C.3 1 UNL11 0.0393 29 C -2.9842 -3.1257 0.1790 C.3 1 UNL11 0.0418 30 C -0.8731 -2.8207 -0.7768 C.3 1 UNL11 0.2209 31 C -1.4189 1.1443 1.1360 C.3 1 UNL11 -0.0726 32 C -3.5323 -1.7555 0.6170 C.3 1 UNL11 -0.0923 33 C 3.3006 0.2131 1.7702 C.ar 1 UNL11 0.2929 34 C 1.3010 -0.5506 2.4457 C.ar 1 UNL11 0.1415 35 C -1.3605 -0.6224 -1.8539 C.ar 1 UNL11 -0.0005 36 C 0.8987 -1.2092 -1.2467 C.ar 1 UNL11 -0.1513 37 C 3.2318 -1.2205 1.6797 C.ar 1 UNL11 -0.1997 38 C 1.3437 -0.0675 -1.8890 C.ar 1 UNL11 -0.0354 39 C -0.9128 0.5253 -2.4533 C.ar 1 UNL11 -0.1520 40 C 4.4039 -1.8780 1.2169 C.ar 1 UNL11 0.4647 41 C 0.4677 0.8414 -2.4774 C.ar 1 UNL11 -0.2588 42 C 5.4418 0.2206 1.0156 C.ar 1 UNL11 0.3080 43 H 0.4317 2.1785 -0.4113 H 1 UNL11 0.1660 44 H 2.6494 2.5974 0.5637 H 1 UNL11 0.1870 45 H -1.1727 3.1784 1.9928 H 1 UNL11 0.1716 46 H 2.0410 2.4244 3.3868 H 1 UNL11 0.1856 47 H -2.2439 -3.3583 2.2830 H 1 UNL11 0.1415 48 H -0.4325 -2.0684 1.2740 H 1 UNL11 0.1458 49 H -3.7791 -3.8550 -0.0830 H 1 UNL11 0.1794 50 H -0.3496 -3.5868 -1.3995 H 1 UNL11 0.1639 51 H -2.0297 0.7663 1.9778 H 1 UNL11 0.1462 52 H -0.7763 0.3147 0.7520 H 1 UNL11 0.1528 53 H -4.0066 -1.8298 1.6158 H 1 UNL11 0.1421 54 H -2.7095 -1.0121 0.6436 H 1 UNL11 0.1509 55 H -0.7767 4.1447 -0.3763 H 1 UNL11 0.3522 56 H 1.4202 4.8229 1.4652 H 1 UNL11 0.3439 57 H -1.0905 -5.3921 1.1025 H 1 UNL11 0.3483 58 H 1.1715 -3.4608 1.3318 H 1 UNL11 0.3649 59 H 0.3022 -0.5169 2.8583 H 1 UNL11 0.2039 60 H -2.4101 -0.9330 -1.8733 H 1 UNL11 0.2026 61 H 1.5519 -1.9422 -0.7810 H 1 UNL11 0.1718 62 H -1.6195 1.2018 -2.9361 H 1 UNL11 0.1761 63 H 0.8003 1.7430 -2.9756 H 1 UNL11 0.1670 64 H 6.3550 0.7747 0.7332 H 1 UNL11 0.2039 65 H -4.7017 2.9775 1.5563 H 1 UNL11 0.3260 66 H -6.8304 0.2229 1.2371 H 1 UNL11 0.3215 67 H 3.7138 -3.8072 1.3305 H 1 UNL11 0.3200 68 H 5.3077 -3.6499 0.6890 H 1 UNL11 0.3265 @BOND 1 1 38 1 2 2 10 1 3 2 12 1 4 2 13 1 5 2 15 2 6 3 11 1 7 3 12 1 8 3 14 1 9 3 16 2 10 4 25 1 11 4 26 1 12 5 29 1 13 5 30 1 14 6 23 1 15 6 55 1 16 7 24 1 17 7 56 1 18 8 27 1 19 8 57 1 20 9 28 1 21 9 58 1 22 10 31 1 23 11 32 1 24 13 65 1 25 14 66 1 26 17 26 1 27 17 33 ar 28 17 34 ar 29 18 30 1 30 18 35 ar 31 18 36 ar 32 19 34 ar 33 19 37 ar 34 20 33 ar 35 20 42 ar 36 21 40 ar 37 21 42 ar 38 22 40 1 39 22 67 1 40 22 68 1 41 23 24 1 42 23 43 1 43 24 26 1 44 24 44 1 45 25 23 1 46 25 31 1 47 25 45 1 48 26 46 1 49 27 28 1 50 27 47 1 51 28 30 1 52 28 48 1 53 29 27 1 54 29 32 1 55 29 49 1 56 30 50 1 57 31 51 1 58 31 52 1 59 32 53 1 60 32 54 1 61 33 37 ar 62 34 59 1 63 35 39 ar 64 35 60 1 65 36 38 ar 66 36 61 1 67 37 40 ar 68 38 41 ar 69 39 41 ar 70 39 62 1 71 41 63 1 72 42 64 1