@MOLECULE [(2r,3s,4r,5r)-5-(2-amino-6-oxo-3h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 45 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -1.4769 -0.0807 -2.1061 P.3 1 UNL1 0.4189 2 P 1.2639 -1.1874 -1.1400 P.3 1 UNL1 0.4047 3 O 1.1416 2.0783 0.9145 O.3 1 UNL1 -0.0902 4 O -2.5089 -1.5341 1.2387 O.3 1 UNL1 -0.0232 5 O 4.2085 3.5447 0.1020 O.2 1 UNL1 -0.2577 6 O 2.0027 4.0952 -1.8499 O.2 1 UNL1 -0.3379 7 O -2.8627 -4.6483 -0.4015 O.2 1 UNL1 -0.3387 8 O -5.3781 -3.0389 -0.1185 O.2 1 UNL1 -0.2917 9 O -1.2114 1.6768 -1.4566 O.3 1 UNL1 -0.0584 10 O 0.4978 -2.5028 0.0991 O.3 1 UNL1 -0.0571 11 O -0.0960 -0.6690 -1.6553 O.3 1 UNL1 -0.3564 12 O -1.4380 0.2245 -3.5070 O.2 1 UNL1 -0.1289 13 O 1.7513 -0.3919 -0.0342 O.3 1 UNL1 -0.3220 14 O -2.4859 -0.3864 -1.1212 O.3 1 UNL1 -0.2379 15 O 1.8735 -2.1319 -2.0302 O.2 1 UNL1 -0.1283 16 O 4.5253 -3.4464 1.6887 O.2 1 UNL1 -0.1943 17 O -1.9311 3.2557 0.5464 O.2 1 UNL1 -0.3802 18 N 3.0243 1.0070 1.6691 N.ar 1 UNL1 -0.4518 19 N -4.3686 -0.2180 0.8898 N.pl3 1 UNL1 -0.2684 20 N 4.6197 0.3097 -0.0812 N.ar 1 UNL1 -0.3675 21 N 2.9643 -1.0284 2.7565 N.ar 1 UNL1 -0.4257 22 N 5.3434 -2.0826 0.0806 N.ar 1 UNL1 -0.3145 23 N 6.0702 -0.6929 -1.6183 N.pl3 1 UNL1 -0.0309 24 N -3.5623 4.5504 1.4421 N.am 1 UNL1 -0.1254 25 C 3.1142 3.0752 0.0946 C.2 1 UNL1 0.3122 26 C 1.9557 3.3877 -0.8902 C.2 1 UNL1 0.4039 27 C 2.4947 2.1232 1.0429 C.3 1 UNL1 0.1313 28 C 0.8493 2.5876 -0.3816 C.3 1 UNL1 -0.3115 29 C -2.9732 -3.5535 0.0588 C.2 1 UNL1 0.4111 30 C -4.2733 -2.7257 0.2098 C.2 1 UNL1 0.3133 31 C -1.9448 -2.6567 0.5705 C.3 1 UNL1 -0.3305 32 C -3.8101 -1.4938 0.8526 C.3 1 UNL1 0.0741 33 C -0.2467 2.1149 -0.9507 C.3 1 UNL1 0.5757 34 C -0.6489 -2.5820 0.3124 C.3 1 UNL1 0.5598 35 C 3.9070 0.1199 0.9649 C.ar 1 UNL1 0.2788 36 C 2.4017 0.3438 2.7506 C.ar 1 UNL1 0.5357 37 C 3.7730 -1.1806 1.7716 C.ar 1 UNL1 0.0384 38 C -3.4705 0.8737 0.9272 C.2 1 UNL1 0.3025 39 C -5.7188 -0.0151 0.8503 C.3 1 UNL1 0.2714 40 C -4.0194 2.2152 0.9245 C.2 1 UNL1 -0.4432 41 C -6.1729 1.2231 0.8691 C.2 1 UNL1 -0.2361 42 C 4.5450 -2.3342 1.2287 C.ar 1 UNL1 0.4581 43 C -5.3783 2.2651 0.8976 C.2 1 UNL1 0.2147 44 C 5.3609 -0.8391 -0.5545 C.ar 1 UNL1 0.3019 45 C -3.0818 3.3308 0.9330 C.2 1 UNL1 0.5020 @BOND 1 12 1 2 2 1 11 1 3 1 9 1 4 1 14 1 5 15 2 2 6 6 26 2 7 11 2 1 8 23 44 1 9 9 33 1 10 2 13 1 11 2 10 1 12 33 28 1 13 26 28 1 14 26 25 1 15 44 20 ar 16 44 22 ar 17 7 29 2 18 28 3 1 19 8 30 2 20 20 35 ar 21 29 30 1 22 29 31 1 23 22 42 ar 24 25 5 2 25 25 27 1 26 10 34 1 27 30 32 1 28 34 31 1 29 17 45 2 30 31 4 1 31 39 41 1 32 39 19 1 33 32 19 1 34 32 4 1 35 41 43 2 36 19 38 1 37 43 40 1 38 3 27 1 39 40 38 2 40 40 45 1 41 45 24 am 42 35 18 ar 43 35 37 ar 44 27 18 1 45 42 16 2 46 42 37 ar 47 18 36 ar 48 37 21 ar 49 36 21 ar