@MOLECULE [(3r,4r,5r)-2-(6-amino-8-azido-purin-9-yl)-5-methyl-4-(2,4,6-trinitrophenoxy)tetrahydrofuran-3-yl]oxy dihydrogen phosphate 41 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 1.1502 1.8343 1.6402 P.3 1 UNL1 0.4009 2 O -2.3903 -1.8100 -0.1098 O.2 1 UNL1 0.0151 3 O 1.1480 -1.9271 0.0533 O.2 1 UNL1 -0.2303 4 O -0.0996 0.9891 -0.2972 O.2 1 UNL1 0.0815 5 O -0.2692 1.6725 0.9970 O.3 1 UNL1 -0.1000 6 O 1.0755 2.6475 2.8205 O.2 1 UNL1 -0.1662 7 O 2.3121 1.8002 0.5750 O.3 1 UNL1 -0.0723 8 O 2.0174 0.5211 1.4486 O.3 1 UNL1 -0.1686 9 O 0.7004 -0.4109 -2.3751 O.2 1 UNL1 -0.4344 10 O 4.1080 -2.5942 2.5482 O.2 1 UNL1 -0.0757 11 O 2.2066 0.9955 -3.0371 O.2 1 UNL1 -0.3192 12 O -1.1008 -4.9187 0.2286 O.2 1 UNL1 -0.0577 13 O 7.3243 -0.2936 -1.3234 O.2 1 UNL1 -0.3192 14 O 6.8357 1.5918 -0.3750 O.2 1 UNL1 -0.2995 15 N -3.2211 0.2943 -0.2353 N.pl3 1 UNL1 -0.3213 16 N -4.6854 2.0279 -0.4844 N.2 1 UNL1 -0.1901 17 N -4.6357 -1.5585 -0.0069 N.2 1 UNL1 -0.5276 18 N -2.2962 2.5522 -0.6386 N.2 1 UNL1 -0.3904 19 N -6.6344 -3.0488 0.1678 N.1 1 UNL1 -0.2690 20 N 1.7882 0.1447 -2.2844 N.pl3 1 UNL1 0.6804 21 N 3.1998 -2.4198 1.8097 N.2 1 UNL1 0.0842 22 N -7.9887 0.9109 -0.1850 N.1 1 UNL1 -0.2358 23 N -2.1297 3.5745 0.0870 N.2 1 UNL1 0.4433 24 N 6.5748 0.4782 -0.7651 N.pl3 1 UNL1 0.6589 25 N -1.8101 4.5599 0.5392 N.2 1 UNL1 -0.1250 26 C -0.0985 -1.4530 -0.0981 C.3 1 UNL1 0.3904 27 C -0.6998 -0.2034 -0.1858 C.2 1 UNL1 -0.1665 28 C -2.1286 -0.4556 -0.1979 C.2 1 UNL1 0.4276 29 C -1.1239 -2.4492 -0.0433 C.2 1 UNL1 -0.3275 30 C -1.1160 -3.7810 0.1018 C.1 1 UNL1 0.5648 31 C -4.5885 -0.2624 -0.1645 C.2 1 UNL1 0.4237 32 C -3.3993 1.7415 -0.4409 C.cat 1 UNL1 0.2482 33 C 2.2589 -1.1914 -0.1401 C.2 1 UNL1 0.4194 34 C -5.4329 0.8804 -0.3003 C.3 1 UNL1 -0.2080 35 C 2.6253 -0.3016 -1.2093 C.2 1 UNL1 -0.2150 36 C 3.3746 -1.5143 0.7255 C.2 1 UNL1 -0.1744 37 C -6.8311 0.8970 -0.2378 C.1 1 UNL1 0.1719 38 C 3.9537 -0.0016 -1.0210 C.3 1 UNL1 0.0561 39 C 4.4441 -0.7994 0.2401 C.3 1 UNL1 0.0460 40 C -5.7619 -2.2850 0.0768 C.1 1 UNL1 0.2719 41 C 5.2309 -0.0018 -0.5438 C.3 1 UNL1 0.0099 @BOND 1 11 20 2 2 9 20 2 3 20 35 1 4 13 24 2 5 35 38 1 6 35 33 2 7 38 41 1 8 38 39 1 9 24 41 1 10 24 14 2 11 18 32 1 12 18 23 2 13 41 39 1 14 16 32 2 15 16 34 1 16 32 15 1 17 34 37 1 18 34 31 1 19 4 27 1 20 4 5 1 21 37 22 3 22 15 28 1 23 15 31 1 24 28 27 2 25 28 2 1 26 27 26 1 27 31 17 2 28 33 3 1 29 33 36 1 30 2 29 1 31 26 29 1 32 26 3 1 33 29 30 2 34 17 40 1 35 40 19 3 36 23 25 2 37 30 12 2 38 39 36 1 39 7 8 1 40 7 1 1 41 36 21 2 42 5 1 1 43 8 1 1 44 1 6 2 45 21 10 1