@MOLECULE (2S,3S,4R,5R)-5-(6-aminopurin-9-ium-5-ylium-9-yl)-N-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]methylsulfonyl]-3,4-dihydroxy-tetrahydrofuran-2-carboxamide 64 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.5246 2.4909 1.0901 S.O2 1 UNL1 2.3784 2 O -3.3222 -1.3991 -0.6238 O.3 1 UNL1 -0.4483 3 O -2.4405 1.5961 -1.4559 O.3 1 UNL1 -0.5649 4 O 4.5312 1.9016 0.9941 O.3 1 UNL1 -0.3501 5 O -2.2452 -3.4905 0.8777 O.3 1 UNL1 -0.5257 6 O 4.6728 3.6315 -1.5643 O.3 1 UNL1 -0.5305 7 O -1.3538 3.3528 0.2675 O.2 1 UNL1 -0.9390 8 O -0.6042 2.5593 2.5175 O.2 1 UNL1 -0.8553 9 O 5.5053 1.1916 -2.2218 O.3 1 UNL1 -0.5442 10 O 2.0195 0.9750 0.9392 O.2 1 UNL1 -0.5378 11 O -6.0457 -0.0605 -2.7576 O.2 1 UNL1 -0.4875 12 O -9.1394 -0.8692 0.4543 O.2 1 UNL1 -0.4661 13 N -5.2963 -0.2242 -0.5957 N.ar 1 UNL1 -0.4926 14 N 1.1025 2.9985 0.6161 N.am 1 UNL1 -0.8808 15 N 4.5888 -0.4037 0.6084 N.ar 1 UNL1 -0.3917 16 N -7.6146 -0.4554 -1.1450 N.ar 1 UNL1 -0.6216 17 N 3.5502 -2.0441 1.7888 N.ar 1 UNL1 -0.3606 18 N 5.4197 -1.7676 -1.2944 N.ar 1 UNL1 -0.5570 19 N 4.8457 -4.1077 -1.0798 N.ar 1 UNL1 -0.5659 20 N 3.6056 -4.9878 0.6968 N.pl3 1 UNL1 -0.5412 21 C -2.1183 0.2941 0.5950 C.3 1 UNL1 -0.2027 22 C -3.1067 0.9856 -0.3887 C.3 1 UNL1 0.0914 23 C -2.1558 -1.1909 0.1690 C.3 1 UNL1 0.0660 24 C -3.8969 -0.1826 -1.0467 C.3 1 UNL1 0.2752 25 C -0.6922 0.8202 0.5160 C.3 1 UNL1 -0.5767 26 C -2.2681 -2.1639 1.3504 C.3 1 UNL1 -0.0446 27 C 3.5663 2.7044 0.3315 C.3 1 UNL1 -0.0340 28 C 3.8273 2.5837 -1.1949 C.3 1 UNL1 0.1071 29 C 4.4527 1.1736 -1.3037 C.3 1 UNL1 0.0321 30 C 5.0226 0.9013 0.1273 C.3 1 UNL1 0.2388 31 C 2.1906 2.1468 0.6752 C.2 1 UNL1 0.5691 32 C -6.3118 -0.2464 -1.5918 C.ar 1 UNL1 0.7044 33 C -5.5872 -0.5008 0.7325 C.ar 1 UNL1 0.1629 34 C 4.7720 -1.5764 -0.1128 C.ar 1 UNL1 0.2640 35 C 3.8206 -0.7418 1.7537 C.ar 1 UNL1 0.2018 36 C -6.8581 -0.7045 1.1498 C.ar 1 UNL1 -0.4221 37 C 4.1208 -2.6024 0.6443 C.ar 1 UNL1 -0.1879 38 C -7.9693 -0.6960 0.2141 C.ar 1 UNL1 0.6209 39 C 4.1801 -3.9137 0.1019 C.ar 1 UNL1 0.4682 40 C 5.4222 -3.0559 -1.7052 C.ar 1 UNL1 0.3054 41 H -2.5127 0.3954 1.6356 H 1 UNL1 0.1573 42 H -3.7622 1.7258 0.1156 H 1 UNL1 0.1488 43 H -1.3079 -1.4735 -0.4973 H 1 UNL1 0.1621 44 H -3.8392 -0.1622 -2.1702 H 1 UNL1 0.2072 45 H -0.3211 0.7325 -0.5348 H 1 UNL1 0.2123 46 H -0.0144 0.1420 1.0979 H 1 UNL1 0.2228 47 H -1.3819 -2.1078 2.0133 H 1 UNL1 0.1572 48 H -3.1880 -2.0094 1.9410 H 1 UNL1 0.1208 49 H 3.7523 3.7291 0.7222 H 1 UNL1 0.1931 50 H 2.9165 2.7110 -1.8174 H 1 UNL1 0.1593 51 H 3.6987 0.4160 -1.6141 H 1 UNL1 0.1606 52 H 6.1405 0.9793 0.1869 H 1 UNL1 0.1838 53 H -2.1351 2.5061 -1.1876 H 1 UNL1 0.3713 54 H 1.2372 3.9801 0.3782 H 1 UNL1 0.3375 55 H -4.7291 -0.5258 1.4167 H 1 UNL1 0.1664 56 H -2.9547 -3.6136 0.2059 H 1 UNL1 0.3278 57 H 5.5474 3.2862 -1.8728 H 1 UNL1 0.3560 58 H 5.8354 0.2515 -2.3268 H 1 UNL1 0.3729 59 H 3.5213 0.0031 2.4803 H 1 UNL1 0.2159 60 H -8.3569 -0.4567 -1.8505 H 1 UNL1 0.3480 61 H -7.1130 -0.8886 2.1911 H 1 UNL1 0.2033 62 H 5.9417 -3.2782 -2.6544 H 1 UNL1 0.2021 63 H 3.6587 -5.8958 0.2756 H 1 UNL1 0.3257 64 H 3.0782 -4.8686 1.5422 H 1 UNL1 0.3307 @BOND 1 11 32 2 2 62 40 1 3 58 9 1 4 9 29 1 5 44 24 1 6 57 6 1 7 60 16 1 8 50 28 1 9 40 18 ar 10 40 19 ar 11 51 29 1 12 32 16 ar 13 32 13 ar 14 6 28 1 15 3 53 1 16 3 22 1 17 29 28 1 18 29 30 1 19 18 34 ar 20 28 27 1 21 16 38 ar 22 19 39 ar 23 24 2 1 24 24 13 1 25 24 22 1 26 2 23 1 27 13 33 ar 28 45 25 1 29 43 23 1 30 22 42 1 31 22 21 1 32 34 15 ar 33 34 37 ar 34 39 37 ar 35 39 20 1 36 30 52 1 37 30 15 1 38 30 4 1 39 23 21 1 40 23 26 1 41 56 5 1 42 38 12 2 43 38 36 ar 44 7 1 2 45 63 20 1 46 27 31 1 47 27 49 1 48 27 4 1 49 54 14 1 50 25 21 1 51 25 1 1 52 25 46 1 53 21 41 1 54 15 35 ar 55 14 31 am 56 14 1 1 57 37 17 ar 58 31 10 2 59 20 64 1 60 33 36 ar 61 33 55 1 62 5 26 1 63 1 8 2 64 36 61 1 65 26 48 1 66 26 47 1 67 35 17 ar 68 35 59 1