@MOLECULE 2'-deoxy-2'-(l-valylamino)adenosine 49 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.4234 3.1857 -1.1837 C.3 1 UNL1 -0.4535 2 C 4.0890 1.8316 -0.5549 C.3 1 UNL1 -0.1105 3 C 5.3148 1.2261 0.1282 C.3 1 UNL1 -0.4661 4 C 2.9007 1.9945 0.4380 C.3 1 UNL1 -0.0385 5 N 3.2289 2.5612 1.7571 N.3 1 UNL1 -0.6241 6 C 2.3120 0.6013 0.6753 C.2 1 UNL1 0.5780 7 O 2.8492 -0.2388 1.3737 O.2 1 UNL1 -0.5722 8 N 1.1589 0.3016 -0.0150 N.am 1 UNL1 -0.5880 9 C 0.5052 -0.9717 0.2409 C.3 1 UNL1 -0.0271 10 C 1.3843 -2.2215 -0.0580 C.3 1 UNL1 0.0938 11 O 2.1482 -2.0187 -1.2204 O.3 1 UNL1 -0.5313 12 C 0.3381 -3.2879 -0.4438 C.3 1 UNL1 0.0336 13 C -0.0038 -4.2514 0.6960 C.3 1 UNL1 -0.0358 14 O -0.2044 -5.5498 0.1869 O.3 1 UNL1 -0.5309 15 O -0.8819 -2.6073 -0.7862 O.3 1 UNL1 -0.4337 16 C -0.6820 -1.2085 -0.7458 C.3 1 UNL1 0.2838 17 N -1.9201 -0.6187 -0.2591 N.ar 1 UNL1 -0.3735 18 C -2.9863 -1.2196 0.4578 C.ar 1 UNL1 0.1563 19 N -3.9356 -0.3346 0.7543 N.ar 1 UNL1 -0.3402 20 C -3.5157 0.8881 0.2334 C.ar 1 UNL1 -0.1948 21 C -2.2451 0.7216 -0.4096 C.ar 1 UNL1 0.2762 22 N -1.5393 1.7205 -1.0036 N.ar 1 UNL1 -0.5429 23 C -2.1751 2.9127 -0.9991 C.ar 1 UNL1 0.3092 24 N -3.3778 3.1893 -0.4410 N.ar 1 UNL1 -0.5721 25 C -4.0646 2.1986 0.2084 C.ar 1 UNL1 0.4703 26 N -5.2347 2.5190 0.8145 N.pl3 1 UNL1 -0.5441 27 H 5.2664 3.0980 -1.8794 H 1 UNL1 0.1513 28 H 3.5759 3.5867 -1.7525 H 1 UNL1 0.1484 29 H 4.7003 3.9327 -0.4326 H 1 UNL1 0.1444 30 H 3.7585 1.1404 -1.3717 H 1 UNL1 0.1430 31 H 6.0582 0.8980 -0.6073 H 1 UNL1 0.1496 32 H 5.8144 1.9365 0.7939 H 1 UNL1 0.1456 33 H 5.0455 0.3455 0.7315 H 1 UNL1 0.1691 34 H 2.1357 2.6806 -0.0197 H 1 UNL1 0.1672 35 H 3.6578 1.8710 2.3635 H 1 UNL1 0.2664 36 H 3.8483 3.3524 1.6723 H 1 UNL1 0.2535 37 H 0.6081 1.0015 -0.5096 H 1 UNL1 0.3483 38 H 0.1559 -1.0140 1.3075 H 1 UNL1 0.1675 39 H 2.0451 -2.4928 0.7885 H 1 UNL1 0.1592 40 H 2.9781 -1.5464 -0.9946 H 1 UNL1 0.3302 41 H 0.6348 -3.8305 -1.3729 H 1 UNL1 0.1838 42 H 0.8404 -4.3915 1.3996 H 1 UNL1 0.1547 43 H -0.9004 -3.9240 1.2544 H 1 UNL1 0.1343 44 H -1.0068 -5.5775 -0.3754 H 1 UNL1 0.3179 45 H -0.4714 -0.8513 -1.7896 H 1 UNL1 0.1823 46 H -2.9897 -2.2742 0.6935 H 1 UNL1 0.2075 47 H -1.6617 3.7565 -1.4935 H 1 UNL1 0.2005 48 H -5.7622 1.8103 1.2903 H 1 UNL1 0.3296 49 H -5.6128 3.4444 0.7425 H 1 UNL1 0.3240 @BOND 1 27 1 1 2 45 16 1 3 28 1 1 4 47 23 1 5 41 12 1 6 30 2 1 7 11 40 1 8 11 10 1 9 1 2 1 10 1 29 1 11 22 23 ar 12 22 21 ar 13 23 24 ar 14 15 16 1 15 15 12 1 16 16 17 1 17 16 9 1 18 31 3 1 19 2 3 1 20 2 4 1 21 37 8 1 22 12 10 1 23 12 13 1 24 24 25 ar 25 21 17 ar 26 21 20 ar 27 44 14 1 28 17 18 ar 29 10 9 1 30 10 39 1 31 34 4 1 32 8 9 1 33 8 6 am 34 3 33 1 35 3 32 1 36 14 13 1 37 25 20 ar 38 25 26 1 39 20 19 ar 40 9 38 1 41 4 6 1 42 4 5 1 43 18 46 1 44 18 19 ar 45 6 7 2 46 13 43 1 47 13 42 1 48 49 26 1 49 26 48 1 50 36 5 1 51 5 35 1