@MOLECULE [(2r,3s,4r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4s)-5-(7,8-dimethyl-2,4-dioxo-1h-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate 53 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -3.2115 -1.6632 -3.3046 P.3 1 UNL1 0.3749 2 P -2.9223 0.6634 -1.3286 P.3 1 UNL1 0.3671 3 O -5.5944 -1.0361 0.7648 O.3 1 UNL1 -0.0207 4 O -8.5107 -2.6440 1.9267 O.2 1 UNL1 -0.2898 5 O -6.8898 -4.2432 -0.0124 O.2 1 UNL1 -0.3611 6 O -3.7078 -2.5833 -1.6047 O.3 1 UNL1 -0.0453 7 O -3.2614 -0.3100 -2.5408 O.3 1 UNL1 -0.2925 8 O 2.9480 -0.0399 2.2268 O.3 2 UNL2 -0.1311 9 O 2.6366 -1.6334 -1.2404 O.2 1 UNL1 -0.3812 10 O -1.1742 0.3285 -1.4466 O.3 1 UNL1 -0.2934 11 O -4.3980 -1.7986 -4.1066 O.2 1 UNL1 -0.1653 12 O 2.4112 2.3784 -0.7570 O.2 2 UNL2 -0.3521 13 O -1.9310 -2.3289 -3.2714 O.3 1 UNL1 -0.2585 14 O -2.9732 2.0011 -1.8654 O.2 1 UNL1 -0.1267 15 O -3.2192 0.0326 -0.0561 O.3 1 UNL1 -0.2779 16 O 9.6702 3.2879 -0.5118 O.2 2 UNL2 -0.3759 17 O 5.3847 3.3095 -2.1547 O.2 2 UNL2 -0.4047 18 N -7.0831 0.1582 2.0275 N.ar 1 UNL1 -0.4458 19 N -7.6075 1.8993 3.4352 N.ar 1 UNL1 -0.4459 20 N -6.5652 1.5798 0.0511 N.ar 1 UNL1 -0.3023 21 N 6.4191 -0.0238 0.9268 N.pl3 2 UNL2 0.2036 22 N -6.7485 4.0024 0.4583 N.ar 1 UNL1 -0.3446 23 N -7.4322 4.8916 2.5338 N.pl3 1 UNL1 -0.0572 24 N 5.9008 1.7526 -0.5366 N.2 2 UNL2 -0.4794 25 N 9.2145 0.6070 0.3390 N.2 2 UNL2 -0.2063 26 N 7.5592 3.3747 -1.3741 N.am 2 UNL2 -0.6898 27 C -7.4974 -2.3160 1.3811 C.2 1 UNL1 0.3083 28 C -6.6548 -3.1393 0.3801 C.2 1 UNL1 0.4063 29 C -6.7464 -1.0687 1.4860 C.3 1 UNL1 0.0606 30 C -5.5471 -2.2594 0.0440 C.3 1 UNL1 -0.3536 31 C -4.5700 -2.3962 -0.8465 C.3 1 UNL1 0.5644 32 C -6.8966 1.3516 1.2852 C.ar 1 UNL1 0.2310 33 C -7.5137 0.4266 3.3524 C.ar 1 UNL1 0.5630 34 C -7.2649 2.4527 2.3241 C.ar 1 UNL1 0.1101 35 C 4.0193 -0.0579 1.7968 C.1 2 UNL2 0.5780 36 C 3.2071 -1.1728 -0.3717 C.2 1 UNL1 0.3861 37 C 5.2566 -0.1408 1.4018 C.1 2 UNL2 -0.3131 38 C -7.1763 3.8516 1.8601 C.ar 1 UNL1 0.1676 39 C 2.8263 1.3316 -0.6241 C.2 2 UNL2 0.3623 40 C 7.4237 -0.9734 1.1772 C.ar 2 UNL2 -0.1133 41 C 6.8199 1.1378 0.0658 C.3 2 UNL2 0.2190 42 C -0.1790 -0.0448 -1.8745 C.3 1 UNL1 0.5641 43 C -6.5280 2.9442 -0.1755 C.ar 1 UNL1 0.3629 44 C 8.8638 -0.6244 0.8810 C.ar 2 UNL2 0.0143 45 C 8.2740 1.4081 -0.0061 C.2 2 UNL2 -0.0290 46 C 7.2687 -2.2138 1.6577 C.ar 2 UNL2 0.1402 47 C 8.1312 -3.2748 1.9384 C.ar 2 UNL2 -0.4833 48 C 9.7024 -1.6133 1.2041 C.ar 2 UNL2 0.1197 49 C 9.5609 -2.9045 1.7434 C.ar 2 UNL2 -0.4833 50 C 8.5765 2.8232 -0.6662 C.2 2 UNL2 0.6287 51 C 6.3023 2.9471 -1.4807 C.1 2 UNL2 0.7114 52 C 7.7108 -4.4919 2.3140 C.2 2 UNL2 0.5436 53 C 10.6338 -3.6441 2.0472 C.2 2 UNL2 0.5357 @BOND 1 11 1 2 2 1 13 1 3 1 7 1 4 1 6 1 5 7 2 1 6 17 51 2 7 42 10 1 8 14 2 2 9 6 31 1 10 51 26 am 11 51 24 2 12 10 2 1 13 26 50 am 14 2 15 1 15 9 36 2 16 31 30 1 17 12 39 2 18 50 16 2 19 50 45 1 20 24 41 1 21 43 20 ar 22 43 22 ar 23 5 28 2 24 45 41 1 25 45 25 2 26 30 28 1 27 30 3 1 28 20 32 ar 29 41 21 1 30 25 44 1 31 28 27 1 32 22 38 ar 33 3 29 1 34 44 40 ar 35 44 48 ar 36 21 40 1 37 21 37 1 38 40 46 ar 39 48 49 ar 40 32 18 ar 41 32 34 ar 42 27 29 1 43 27 4 2 44 37 35 3 45 29 18 1 46 46 47 ar 47 49 47 ar 48 49 53 2 49 35 8 1 50 38 34 ar 51 38 23 1 52 47 52 2 53 18 33 ar 54 34 19 ar 55 33 19 ar