@MOLECULE 5'-o-[hydroxy(sulfooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.7743 0.1038 -0.7895 C.3 1 UNL1 0.2458 2 C 0.4211 -1.5946 0.3620 C.3 1 UNL1 0.1011 3 C 1.8139 -1.3738 -0.2939 C.3 1 UNL1 0.0394 4 C -0.3755 -0.3016 0.0436 C.3 1 UNL1 0.0503 5 C 2.5445 2.0528 0.7305 C.ar 1 UNL1 0.1472 6 C 6.1886 0.1390 -0.9659 C.ar 1 UNL1 0.3047 7 C -1.0414 0.3353 1.2697 C.3 1 UNL1 -0.0732 8 H 2.9018 -2.1566 -1.7155 H 1 UNL1 0.3344 9 H 7.7976 3.0687 1.0219 H 1 UNL1 0.3248 10 H 6.3000 3.6870 1.6286 H 1 UNL1 0.3292 11 C 6.1218 2.0310 0.4321 C.ar 1 UNL1 0.4681 12 O -4.8356 -0.3514 1.2592 O.2 1 UNL1 -0.1853 13 O 0.3046 -4.6342 1.2703 O.2 1 UNL1 -0.2403 14 O -5.2714 1.9233 -1.9241 O.2 1 UNL1 -0.8874 15 O -2.9960 2.9458 -1.9183 O.2 1 UNL1 -0.8415 16 O 1.9581 -2.2041 -1.4169 O.3 1 UNL1 -0.5181 17 O -3.5529 1.7937 2.0567 O.3 1 UNL1 -0.3756 18 O -0.0118 -4.7573 -1.3085 O.3 1 UNL1 -0.3092 19 O -1.9728 -4.3516 0.1762 O.3 1 UNL1 -0.2834 20 O -4.5835 3.2633 0.0273 O.3 1 UNL1 -0.8809 21 O -0.3375 -2.5778 -0.2994 O.3 1 UNL1 -0.3800 22 O -2.3445 -0.2869 1.3682 O.3 1 UNL1 -0.1339 23 O -3.4529 1.0747 -0.3519 O.3 1 UNL1 -0.6896 24 H -4.0554 2.5815 1.6157 H 1 UNL1 0.3587 25 H 0.6799 -4.0970 -1.7244 H 1 UNL1 0.3397 26 H -2.4287 -3.4807 -0.1490 H 1 UNL1 0.3249 27 H -5.4869 3.6044 -0.0368 H 1 UNL1 0.3939 28 O 0.5315 0.6744 -0.4697 O.3 1 UNL1 -0.4195 29 N 6.8000 3.0057 1.0887 N.pl3 1 UNL1 -0.5473 30 N 3.6875 2.6345 1.0881 N.ar 1 UNL1 -0.3416 31 N 4.8554 -0.0786 -0.9966 N.ar 1 UNL1 -0.5340 32 N 6.8380 1.1280 -0.3057 N.ar 1 UNL1 -0.5691 33 S -4.0658 2.2854 -1.2391 S.O2 1 UNL1 2.5751 34 P -3.6858 0.5086 1.1468 P.3 1 UNL1 0.4484 35 P -0.4002 -4.1441 0.1053 P.3 1 UNL1 0.3581 36 C 4.1405 0.8284 -0.2796 C.ar 1 UNL1 0.2747 37 C 4.7075 1.9084 0.4771 C.ar 1 UNL1 -0.1975 38 N 2.7698 0.9255 -0.1005 N.ar 1 UNL1 -0.3862 39 H 1.9021 0.1955 -1.8998 H 1 UNL1 0.1750 40 H 0.5370 -1.7601 1.4582 H 1 UNL1 0.1456 41 H 2.6442 -1.5709 0.4165 H 1 UNL1 0.1509 42 H -1.1082 -0.4816 -0.7867 H 1 UNL1 0.1918 43 H 1.5476 2.3673 1.0050 H 1 UNL1 0.2072 44 H -0.5761 0.0267 2.2309 H 1 UNL1 0.1404 45 H -0.9927 1.4423 1.2064 H 1 UNL1 0.1625 46 H 6.8233 -0.5604 -1.5390 H 1 UNL1 0.2016 @BOND 1 14 33 2 2 15 33 2 3 39 1 1 4 25 18 1 5 8 16 1 6 46 6 1 7 16 3 1 8 18 35 1 9 33 23 1 10 33 20 1 11 31 6 ar 12 31 36 ar 13 6 32 ar 14 1 28 1 15 1 3 1 16 1 38 1 17 42 4 1 18 28 4 1 19 23 34 1 20 32 11 ar 21 21 35 1 22 21 2 1 23 3 2 1 24 3 41 1 25 36 38 ar 26 36 37 ar 27 26 19 1 28 38 5 ar 29 27 20 1 30 4 2 1 31 4 7 1 32 35 19 1 33 35 13 2 34 2 40 1 35 11 37 ar 36 11 29 1 37 37 30 ar 38 5 43 1 39 5 30 ar 40 9 29 1 41 29 10 1 42 34 12 2 43 34 22 1 44 34 17 1 45 45 7 1 46 7 22 1 47 7 44 1 48 24 17 1