@MOLECULE [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5s)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 71 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 4.8067 0.1430 -0.6875 P.3 1 UNL1 0.2509 2 P 2.6015 -1.9257 -1.3672 P.3 1 UNL1 0.2000 3 O 1.3149 3.3781 0.8939 O.3 1 UNL1 -0.4090 4 O -0.3721 -1.5940 1.7136 O.3 1 UNL1 -0.4311 5 O 2.4179 2.0002 3.4735 O.3 1 UNL1 -0.6024 6 O 0.0299 0.9919 3.1519 O.3 1 UNL1 -0.5783 7 O -0.8165 -4.6566 1.4875 O.3 1 UNL1 -0.5725 8 O -2.3937 -3.4101 -0.0883 O.3 1 UNL1 -0.5730 9 O 4.1879 1.3610 0.1784 O.3 1 UNL1 -0.3184 10 O 1.6343 -1.6536 -0.0685 O.3 1 UNL1 -0.3812 11 O 3.5959 -0.6310 -1.3154 O.3 1 UNL1 -0.1963 12 O 5.3697 0.8436 -2.0193 O.3 1 UNL1 -0.3397 13 O 5.8656 -0.3795 0.1686 O.2 1 UNL1 -0.2167 14 O 3.2737 -3.2211 -1.2643 O.3 1 UNL1 -0.3217 15 O 1.7478 -1.4273 -2.4649 O.2 1 UNL1 -0.2916 16 O -6.8734 -1.0019 -0.2812 O.2 1 UNL1 -0.4834 17 N -0.8678 2.6710 0.5499 N.ar 1 UNL1 -0.3645 18 N -2.3777 -0.9247 0.8518 N.pl3 1 UNL1 -0.1401 19 N -2.8763 3.1831 -0.4051 N.ar 1 UNL1 -0.3552 20 N 0.0543 1.2927 -1.3039 N.ar 1 UNL1 -0.4565 21 N -1.4334 1.1298 -3.1930 N.ar 1 UNL1 -0.5557 22 N -3.5986 2.0347 -3.2366 N.pl3 1 UNL1 -0.5908 23 N -5.6197 -0.0293 -1.8960 N.am 1 UNL1 -0.6602 24 C 2.2363 1.5375 2.1454 C.3 1 UNL1 0.0830 25 C 0.7141 1.3302 1.9824 C.3 1 UNL1 0.0748 26 C 2.5436 2.6707 1.1534 C.3 1 UNL1 0.0426 27 C 0.2292 2.7359 1.5149 C.3 1 UNL1 0.2399 28 C -0.0808 -3.7357 0.7058 C.3 1 UNL1 0.0675 29 C -1.0881 -2.9165 -0.1528 C.3 1 UNL1 0.0732 30 C 0.5217 -2.7218 1.6891 C.3 1 UNL1 0.0605 31 C -1.0311 -1.4897 0.4818 C.3 1 UNL1 0.1984 32 C 3.0643 2.1532 -0.2047 C.3 1 UNL1 -0.0541 33 C 1.8886 -2.1691 1.2220 C.3 1 UNL1 -0.0191 34 C -0.8746 2.0663 -0.6992 C.ar 1 UNL1 0.2770 35 C -2.1009 3.3605 0.6617 C.ar 1 UNL1 0.1329 36 C -3.4158 -0.9920 -0.0303 C.2 1 UNL1 0.0755 37 C -2.5312 -0.3120 2.0613 C.2 1 UNL1 0.0749 38 C -2.1519 2.3817 -1.2847 C.ar 1 UNL1 -0.2206 39 C -4.6459 -0.4275 0.2992 C.2 1 UNL1 -0.1793 40 C -3.7535 0.2550 2.4153 C.2 1 UNL1 -0.2116 41 C -2.3872 1.8740 -2.5852 C.ar 1 UNL1 0.4211 42 C -4.8273 0.2005 1.5329 C.3 1 UNL1 0.0157 43 C -0.2647 0.8676 -2.5389 C.ar 1 UNL1 0.3072 44 C -5.8180 -0.5175 -0.6292 C.2 1 UNL1 0.5851 45 H 2.8307 0.6127 1.9863 H 1 UNL1 0.1878 46 H 0.4946 0.5183 1.2491 H 1 UNL1 0.1942 47 H 3.2013 3.4448 1.5983 H 1 UNL1 0.1554 48 H -0.0913 3.3824 2.3712 H 1 UNL1 0.1535 49 H 0.6818 -4.2706 0.1034 H 1 UNL1 0.1781 50 H -0.8353 -2.9008 -1.2368 H 1 UNL1 0.1924 51 H 0.5238 -3.0755 2.7375 H 1 UNL1 0.1579 52 H -0.4910 -0.7379 -0.1633 H 1 UNL1 0.2205 53 H 3.4095 2.9972 -0.8328 H 1 UNL1 0.1304 54 H 2.2606 1.6061 -0.7424 H 1 UNL1 0.1789 55 H 2.1790 -1.3055 1.8590 H 1 UNL1 0.1308 56 H 2.6728 -2.9475 1.3071 H 1 UNL1 0.1460 57 H 3.3466 1.8809 3.7516 H 1 UNL1 0.3443 58 H 0.5214 1.3212 3.9429 H 1 UNL1 0.3574 59 H -0.8260 -5.5433 1.0657 H 1 UNL1 0.3346 60 H -2.5186 -3.9632 0.7278 H 1 UNL1 0.3565 61 H -2.3519 3.9511 1.5307 H 1 UNL1 0.1998 62 H -3.2484 -1.5090 -0.9967 H 1 UNL1 0.2306 63 H -1.6528 -0.2716 2.7475 H 1 UNL1 0.2552 64 H -3.8531 0.7442 3.3889 H 1 UNL1 0.1983 65 H -5.8006 0.6397 1.7913 H 1 UNL1 0.1935 66 H 0.4901 0.2458 -3.0833 H 1 UNL1 0.2592 67 H 4.6696 0.7349 -2.7648 H 1 UNL1 0.3151 68 H -3.6138 1.8318 -4.2288 H 1 UNL1 0.3131 69 H -4.1535 2.8315 -2.9553 H 1 UNL1 0.3117 70 H -6.3776 -0.0407 -2.5553 H 1 UNL1 0.3204 71 H -4.8011 0.4851 -2.1581 H 1 UNL1 0.3272 @BOND 1 68 22 1 2 22 69 1 3 22 41 1 4 21 41 ar 5 21 43 ar 6 66 43 1 7 67 12 1 8 41 38 ar 9 70 23 1 10 43 20 ar 11 15 2 2 12 71 23 1 13 12 1 1 14 23 44 am 15 2 11 1 16 2 14 1 17 2 10 1 18 11 1 1 19 20 34 ar 20 38 34 ar 21 38 19 ar 22 50 29 1 23 62 36 1 24 53 32 1 25 54 32 1 26 34 17 ar 27 1 13 2 28 1 9 1 29 44 16 2 30 44 39 1 31 19 35 ar 32 32 9 1 33 32 26 1 34 52 31 1 35 29 8 1 36 29 31 1 37 29 28 1 38 8 60 1 39 10 33 1 40 36 39 2 41 36 18 1 42 49 28 1 43 39 42 1 44 31 18 1 45 31 4 1 46 17 35 ar 47 17 27 1 48 35 61 1 49 28 7 1 50 28 30 1 51 18 37 1 52 3 26 1 53 3 27 1 54 59 7 1 55 26 47 1 56 26 24 1 57 33 56 1 58 33 30 1 59 33 55 1 60 46 25 1 61 27 25 1 62 27 48 1 63 42 65 1 64 42 40 1 65 30 4 1 66 30 51 1 67 25 24 1 68 25 6 1 69 45 24 1 70 37 40 2 71 37 63 1 72 24 5 1 73 40 64 1 74 6 58 1 75 5 57 1