@MOLECULE [[(2r,3s,4s)-5-(4a-hydroxy-7,8-dimethyl-2,4-dioxo-5h-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2r,3s,4r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 89 94 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -3.1294 -2.8106 1.5009 P.3 1 UNL1 0.3723 2 P -2.1238 -2.0639 -1.3507 P.3 1 UNL1 0.3804 3 O -5.5462 1.0169 1.5613 O.3 1 UNL1 -0.4174 4 O -8.4158 1.9457 2.9930 O.3 1 UNL1 -0.5461 5 O -7.5079 -0.1974 4.0367 O.3 1 UNL1 -0.5320 6 O -4.0460 -1.5798 1.9237 O.3 1 UNL1 -0.2316 7 O 7.3989 2.1564 -1.3964 O.3 1 UNL1 -0.5744 8 O 3.7948 1.1953 -0.9827 O.3 1 UNL1 -0.5813 9 O 2.3622 -1.3428 1.0217 O.3 1 UNL1 -0.5827 10 O -2.7836 -2.5380 -0.0051 O.3 1 UNL1 -0.3702 11 O 1.3191 0.6520 -1.8695 O.3 1 UNL1 -0.5546 12 O -0.5791 -1.7822 -1.1308 O.3 1 UNL1 -0.2012 13 O -4.1212 -4.0478 1.3261 O.3 1 UNL1 -0.3451 14 O 9.7450 3.3808 0.1145 O.2 1 UNL1 -0.4735 15 O -2.0420 -2.9567 2.4404 O.2 1 UNL1 -0.1882 16 O 5.8490 4.6427 2.0790 O.2 1 UNL1 -0.4060 17 O -2.7523 -0.6242 -1.5901 O.3 1 UNL1 -0.3424 18 O -2.3276 -3.0830 -2.3572 O.2 1 UNL1 -0.1769 19 N -6.7963 2.1815 0.0246 N.ar 1 UNL1 -0.3716 20 N 6.0826 0.2868 0.5325 N.pl3 1 UNL1 -0.3163 21 N 8.8003 0.7701 -0.0768 N.pl3 1 UNL1 -0.5548 22 N -6.4417 3.3898 -1.8779 N.ar 1 UNL1 -0.3256 23 N -7.9909 0.2471 -0.9994 N.ar 1 UNL1 -0.5365 24 N 5.9524 2.4671 1.3509 N.am 1 UNL1 -0.5944 25 N 7.8222 4.0140 1.1580 N.am 1 UNL1 -0.6539 26 N -8.2892 0.4958 -3.3899 N.ar 1 UNL1 -0.5694 27 N -7.5493 2.3558 -4.6009 N.pl3 1 UNL1 -0.5419 28 C -7.9065 1.0835 2.0043 C.3 1 UNL1 0.0267 29 C -7.3207 -0.1999 2.6482 C.3 1 UNL1 0.0613 30 C -6.6834 1.8413 1.4328 C.3 1 UNL1 0.2675 31 C -5.8218 -0.1795 2.2882 C.3 1 UNL1 0.0366 32 C -5.3794 -1.3607 1.4091 C.3 1 UNL1 -0.0487 33 C -7.3419 1.4405 -1.0156 C.ar 1 UNL1 0.2982 34 C 4.6993 0.0153 0.9541 C.3 1 UNL1 -0.1374 35 C 7.8898 1.8654 -0.1055 C.3 1 UNL1 0.3113 36 C 3.7757 -0.0310 -0.2846 C.3 1 UNL1 0.1130 37 C -6.2333 3.3487 -0.5680 C.ar 1 UNL1 0.1399 38 C 6.5871 1.5497 0.6569 C.2 1 UNL1 0.4025 39 C 6.9050 -0.7661 0.0506 C.ar 1 UNL1 0.0677 40 C 2.3075 -0.2076 0.1788 C.3 1 UNL1 0.0599 41 C 8.2636 -0.5121 -0.2527 C.ar 1 UNL1 0.1623 42 C -7.1336 2.2249 -2.2021 C.ar 1 UNL1 -0.2076 43 C 1.3345 -0.4589 -0.9988 C.3 1 UNL1 0.0740 44 C 6.4202 -2.0732 -0.0924 C.ar 1 UNL1 -0.1829 45 C 8.5944 3.1562 0.4062 C.2 1 UNL1 0.5426 46 C 9.1004 -1.5561 -0.6683 C.ar 1 UNL1 -0.2433 47 C 7.2553 -3.1064 -0.5022 C.ar 1 UNL1 -0.0059 48 C 8.6093 -2.8492 -0.7878 C.ar 1 UNL1 0.0532 49 C -0.1147 -0.5760 -0.4764 C.3 1 UNL1 -0.0671 50 C -7.6521 1.7055 -3.4158 C.ar 1 UNL1 0.4679 51 C 6.4539 3.7508 1.5483 C.2 1 UNL1 0.7280 52 C 6.7006 -4.4832 -0.6289 C.3 1 UNL1 -0.4404 53 C -8.4272 -0.1565 -2.2140 C.ar 1 UNL1 0.3015 54 C 9.5212 -3.9466 -1.2170 C.3 1 UNL1 -0.4485 55 H -9.1503 1.5023 3.4815 H 1 UNL1 0.3398 56 H -7.2175 0.6630 4.4307 H 1 UNL1 0.3295 57 H 8.1129 2.1917 -2.0725 H 1 UNL1 0.3518 58 H 4.7090 1.5419 -1.0766 H 1 UNL1 0.3550 59 H 1.4671 -1.7427 1.1303 H 1 UNL1 0.3478 60 H 2.2113 1.0676 -1.9071 H 1 UNL1 0.3464 61 H -4.0861 -4.3688 0.3404 H 1 UNL1 0.3368 62 H -3.5664 -0.4800 -0.9880 H 1 UNL1 0.3298 63 H 9.7737 0.9440 -0.3084 H 1 UNL1 0.3401 64 H 8.2239 4.9106 1.4450 H 1 UNL1 0.3455 65 H -7.9121 1.9463 -5.4410 H 1 UNL1 0.3246 66 H -7.0681 3.2340 -4.6503 H 1 UNL1 0.3311 67 H -8.6962 0.8728 1.2537 H 1 UNL1 0.1744 68 H -7.8484 -1.1226 2.3262 H 1 UNL1 0.1683 69 H -6.4634 2.7797 2.0132 H 1 UNL1 0.1724 70 H -5.1809 -0.1044 3.2010 H 1 UNL1 0.1758 71 H -6.0428 -2.2377 1.5462 H 1 UNL1 0.1422 72 H -5.3712 -1.0727 0.3401 H 1 UNL1 0.1488 73 H 4.3498 0.8123 1.6630 H 1 UNL1 0.2102 74 H 4.6414 -0.9361 1.5340 H 1 UNL1 0.1799 75 H 4.0872 -0.8252 -0.9983 H 1 UNL1 0.1365 76 H -5.7174 4.0944 0.0177 H 1 UNL1 0.2027 77 H 1.9882 0.6713 0.7830 H 1 UNL1 0.1524 78 H 1.6301 -1.3546 -1.5950 H 1 UNL1 0.1507 79 H 5.3758 -2.3000 0.1302 H 1 UNL1 0.1759 80 H 10.1457 -1.3476 -0.8912 H 1 UNL1 0.1694 81 H -0.1582 -0.7262 0.6210 H 1 UNL1 0.1311 82 H -0.6696 0.3539 -0.7363 H 1 UNL1 0.1732 83 H 5.6311 -4.5377 -0.3796 H 1 UNL1 0.1585 84 H 7.2161 -5.1913 0.0361 H 1 UNL1 0.1592 85 H 6.8079 -4.8643 -1.6568 H 1 UNL1 0.1598 86 H -8.9613 -1.1237 -2.2460 H 1 UNL1 0.1994 87 H 10.5458 -3.6009 -1.4091 H 1 UNL1 0.1570 88 H 9.1664 -4.4246 -2.1424 H 1 UNL1 0.1629 89 H 9.5850 -4.7349 -0.4495 H 1 UNL1 0.1638 @BOND 1 65 27 1 2 66 27 1 3 27 50 1 4 50 26 ar 5 50 42 ar 6 26 53 ar 7 18 2 2 8 86 53 1 9 53 23 ar 10 42 22 ar 11 42 33 ar 12 88 54 1 13 57 7 1 14 60 11 1 15 22 37 ar 16 11 43 1 17 85 52 1 18 78 43 1 19 17 2 1 20 17 62 1 21 87 54 1 22 7 35 1 23 2 12 1 24 2 10 1 25 54 48 1 26 54 89 1 27 12 49 1 28 58 8 1 29 33 23 ar 30 33 19 ar 31 43 49 1 32 43 40 1 33 75 36 1 34 8 36 1 35 80 46 1 36 48 46 ar 37 48 47 ar 38 82 49 1 39 46 41 ar 40 52 47 1 41 52 83 1 42 52 84 1 43 37 76 1 44 37 19 ar 45 47 44 ar 46 49 81 1 47 63 21 1 48 36 40 1 49 36 34 1 50 41 21 1 51 41 39 ar 52 35 21 1 53 35 45 1 54 35 38 1 55 44 39 ar 56 44 79 1 57 10 1 1 58 19 30 1 59 39 20 1 60 14 45 2 61 40 77 1 62 40 9 1 63 72 32 1 64 61 13 1 65 45 25 am 66 20 38 1 67 20 34 1 68 38 24 2 69 34 74 1 70 34 73 1 71 9 59 1 72 25 64 1 73 25 51 am 74 67 28 1 75 13 1 1 76 24 51 1 77 32 71 1 78 32 6 1 79 32 31 1 80 30 3 1 81 30 28 1 82 30 69 1 83 1 6 1 84 1 15 2 85 51 16 2 86 3 31 1 87 28 29 1 88 28 4 1 89 31 29 1 90 31 70 1 91 68 29 1 92 29 5 1 93 4 55 1 94 5 56 1