@MOLECULE adenosine 3'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate) 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0541 -0.1926 -0.5534 C.3 1 UNL1 0.2607 2 C 0.4097 -2.1377 0.7798 C.3 1 UNL1 0.0887 3 C 1.6458 -1.2696 0.4022 C.3 1 UNL1 0.0439 4 C -0.7748 -1.1534 0.5592 C.3 1 UNL1 0.0497 5 C 0.8276 2.3282 0.0491 C.ar 1 UNL1 0.1837 6 C 5.1650 1.3319 -0.2299 C.ar 1 UNL1 0.3062 7 C -1.1685 -0.4319 1.8579 C.3 1 UNL1 -0.0380 8 H 3.4133 -1.4349 -0.4327 H 1 UNL1 0.3735 9 H 5.3775 5.1346 0.5321 H 1 UNL1 0.3260 10 H 3.6653 5.3778 0.6109 H 1 UNL1 0.3296 11 C 4.2387 3.4516 0.2089 C.ar 1 UNL1 0.4679 12 O -4.3370 0.0578 1.9924 O.2 1 UNL1 -0.1966 13 O -0.0571 -5.5010 0.9164 O.2 1 UNL1 -0.1906 14 O -4.3760 1.6811 -2.4492 O.2 1 UNL1 -0.2062 15 O 2.6017 -2.0071 -0.3084 O.3 1 UNL1 -0.5650 16 O -3.5082 2.4787 1.8828 O.3 1 UNL1 -0.2820 17 O 2.2181 -4.6293 0.1601 O.3 1 UNL1 -0.3712 18 O 0.3703 -5.0946 -1.5470 O.3 1 UNL1 -0.2726 19 O -2.2847 0.2907 -2.1871 O.3 1 UNL1 -0.3263 20 O -2.1980 2.6414 -1.3118 O.3 1 UNL1 -0.4398 21 O 0.1854 -3.1291 -0.1956 O.3 1 UNL1 -0.3695 22 O -1.8146 0.7997 1.5619 O.3 1 UNL1 -0.3234 23 O -3.6810 0.9751 -0.1804 O.3 1 UNL1 -0.1619 24 H -2.7755 3.0321 1.4071 H 1 UNL1 0.3212 25 H 2.5651 -3.6805 -0.0474 H 1 UNL1 0.3498 26 H 0.7627 -4.3727 -2.1689 H 1 UNL1 0.3076 27 H -1.4788 0.1478 -1.5725 H 1 UNL1 0.3368 28 H -2.2396 3.3318 -2.0547 H 1 UNL1 0.3242 29 O -0.3361 -0.1667 -0.3814 O.3 1 UNL1 -0.4197 30 N 4.4473 4.7658 0.4701 N.pl3 1 UNL1 -0.5433 31 N 1.6443 3.3610 0.2458 N.ar 1 UNL1 -0.3651 32 N 3.9898 0.6721 -0.3376 N.ar 1 UNL1 -0.5617 33 N 5.3341 2.6489 0.0280 N.ar 1 UNL1 -0.5658 34 P -3.4027 0.9788 1.3785 P.3 1 UNL1 0.3646 35 P 0.6477 -4.6764 -0.0405 P.3 1 UNL1 0.3522 36 P -3.2107 1.4373 -1.6234 P.3 1 UNL1 0.3699 37 C 2.8997 1.4697 -0.1702 C.ar 1 UNL1 0.2557 38 C 2.9449 2.8730 0.1167 C.ar 1 UNL1 -0.1940 39 N 1.5546 1.1362 -0.2039 N.ar 1 UNL1 -0.3957 40 H 1.2474 -0.4070 -1.6362 H 1 UNL1 0.1731 41 H 0.4695 -2.5003 1.8287 H 1 UNL1 0.1458 42 H 2.1235 -0.8337 1.3053 H 1 UNL1 0.1432 43 H -1.6342 -1.6447 0.0412 H 1 UNL1 0.1928 44 H -0.2602 2.3393 0.0772 H 1 UNL1 0.2411 45 H -1.7193 -1.1181 2.5334 H 1 UNL1 0.1430 46 H -0.2726 -0.0470 2.3985 H 1 UNL1 0.1345 47 H 6.0877 0.7390 -0.3637 H 1 UNL1 0.2024 @BOND 1 14 36 2 2 19 36 1 3 19 27 1 4 26 18 1 5 28 20 1 6 40 1 1 7 36 20 1 8 36 23 1 9 18 35 1 10 1 29 1 11 1 39 1 12 1 3 1 13 8 15 1 14 29 4 1 15 47 6 1 16 32 6 ar 17 32 37 ar 18 15 3 1 19 6 33 ar 20 39 37 ar 21 39 5 ar 22 21 35 1 23 21 2 1 24 23 34 1 25 37 38 ar 26 25 17 1 27 35 17 1 28 35 13 2 29 33 11 ar 30 43 4 1 31 5 44 1 32 5 31 ar 33 38 11 ar 34 38 31 ar 35 11 30 1 36 3 2 1 37 3 42 1 38 30 9 1 39 30 10 1 40 4 2 1 41 4 7 1 42 2 41 1 43 34 22 1 44 34 16 1 45 34 12 2 46 24 16 1 47 22 7 1 48 7 46 1 49 7 45 1