@MOLECULE 8-azido-5'-o-(hydroxyphosphinato)-2',3'-o-(2,4,5-trinitro-2,4-cyclohexadiene-1,1-diyl)adenosine 41 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -4.8014 -3.9130 -0.5868 P.3 1 UNL1 0.4828 2 O 1.0191 0.0289 1.2541 O.3 1 UNL1 -0.1777 3 O 0.7083 -2.1979 0.5193 O.3 1 UNL1 -0.1587 4 O -2.3877 -0.3738 0.1497 O.2 1 UNL1 -0.1102 5 O -3.7301 -2.7808 -0.2096 O.3 1 UNL1 -0.3598 6 O 1.7846 2.5091 -1.6857 O.2 1 UNL1 -0.6280 7 O 3.0362 2.4258 -3.4246 O.2 1 UNL1 -0.3662 8 O 5.5869 -1.1045 2.5834 O.2 1 UNL1 -0.3825 9 O 5.0810 -3.0999 1.9255 O.2 1 UNL1 -0.3466 10 O -4.4061 -4.5938 -1.9351 O.3 1 UNL1 -0.0369 11 O -4.1196 -5.3165 -0.5305 O.3 1 UNL1 -0.0349 12 O -6.0556 -3.4540 -0.0873 O.2 1 UNL1 -0.1490 13 O 6.6987 -0.4324 -1.7338 O.2 1 UNL1 -0.4309 14 O 6.8214 -1.8527 -0.1187 O.2 1 UNL1 -0.4378 15 N -1.7375 1.8756 0.6139 N.pl3 1 UNL1 -0.2340 16 N 2.7567 2.0338 -2.3067 N.pl3 1 UNL1 0.7810 17 N -1.4754 4.1590 0.3224 N.2 1 UNL1 -0.2880 18 N 5.0568 -1.8924 1.8253 N.pl3 1 UNL1 0.6085 19 N -4.0933 1.7139 0.6694 N.2 1 UNL1 -0.1899 20 N 6.2181 -1.0127 -0.7722 N.pl3 1 UNL1 0.7021 21 N 0.5002 2.6635 0.6813 N.2 1 UNL1 -0.2565 22 N -6.5314 2.2894 0.6865 N.1 1 UNL1 -0.0996 23 N -4.5877 5.7292 0.0384 N.1 1 UNL1 -0.0204 24 N 1.4001 3.5706 0.4832 N.2 1 UNL1 0.4532 25 N 2.3345 4.1745 0.3722 N.2 1 UNL1 0.1360 26 C -0.2517 -0.1401 0.8544 C.ar 1 UNL1 0.0927 27 C -0.4689 -1.5138 0.4235 C.ar 1 UNL1 0.0359 28 C -1.4216 0.5286 0.6211 C.ar 1 UNL1 0.0562 29 C -1.7641 -1.6192 0.0203 C.ar 1 UNL1 -0.0960 30 C 1.6487 -1.2168 0.9025 C.2 1 UNL1 0.3799 31 C 2.9295 -1.3198 0.8781 C.1 1 UNL1 -0.4108 32 C -2.4797 -2.7973 -0.5626 C.3 1 UNL1 0.4166 33 C 3.4983 1.0857 -1.6833 C.1 1 UNL1 -0.3670 34 C 4.2407 -1.3031 0.7255 C.2 1 UNL1 0.3073 35 C 4.1739 0.2324 -1.1180 C.1 1 UNL1 0.3187 36 C -3.0646 2.4461 0.5300 C.2 1 UNL1 0.2843 37 C -0.8090 2.8907 0.5095 C.cat 1 UNL1 0.4610 38 C 4.8817 -0.6981 -0.3929 C.3 1 UNL1 -0.3709 39 C -2.7615 3.9439 0.3191 C.3 1 UNL1 0.2218 40 C -3.7684 4.9233 0.1654 C.1 1 UNL1 0.0334 41 C -5.3858 2.1033 0.6597 C.1 1 UNL1 0.1811 @BOND 1 7 16 2 2 16 6 2 3 16 33 1 4 10 1 1 5 10 11 1 6 13 20 2 7 33 35 3 8 35 38 1 9 20 38 1 10 20 14 2 11 1 11 1 12 1 5 1 13 1 12 2 14 32 5 1 15 32 29 1 16 38 34 1 17 29 4 ar 18 29 27 ar 19 23 40 3 20 4 28 ar 21 40 39 1 22 39 17 1 23 39 36 1 24 17 37 2 25 25 24 2 26 27 3 1 27 27 26 ar 28 24 21 2 29 37 15 1 30 37 21 1 31 3 30 1 32 36 15 1 33 36 19 2 34 15 28 1 35 28 26 ar 36 41 19 1 37 41 22 3 38 34 31 2 39 34 18 1 40 26 2 1 41 31 30 2 42 30 2 1 43 18 9 2 44 18 8 2