@MOLECULE 5'-deoxy-5'-[(l-isoleucylsulfamoyl)amino]adenosine 58 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.4919 2.4656 0.9350 S.O2 1 UNL1 2.4856 2 O 2.7167 0.8311 0.7622 O.3 1 UNL1 -0.4205 3 O 4.6558 3.1110 0.0125 O.3 1 UNL1 -0.5352 4 O 5.2589 1.0923 -1.5484 O.3 1 UNL1 -0.5102 5 O -2.0040 2.4206 2.2694 O.2 1 UNL1 -0.8311 6 O -1.5407 3.6678 0.1444 O.2 1 UNL1 -0.9000 7 O -1.3738 -0.5023 0.5764 O.2 1 UNL1 -0.6042 8 N 2.6272 -0.9001 -0.7859 N.pl3 1 UNL1 -0.3461 9 N 0.0914 1.8219 0.8657 N.3 1 UNL1 -0.8098 10 N 0.5084 -1.7216 -1.3417 N.pl3 1 UNL1 -0.3657 11 N -2.5175 1.3381 0.0090 N.am 1 UNL1 -0.8863 12 N 3.2128 -2.6289 0.8832 N.ar 1 UNL1 -0.4911 13 N 1.5461 -4.3527 1.1613 N.ar 1 UNL1 -0.5294 14 N -3.1861 -2.3532 -0.0834 N.3 1 UNL1 -0.6240 15 N -0.5270 -4.3510 0.0560 N.pl3 1 UNL1 -0.5832 16 C 3.5179 2.5739 -0.6152 C.3 1 UNL1 0.0351 17 C 2.4490 2.1803 0.4215 C.3 1 UNL1 0.0480 18 C 3.8925 1.2236 -1.2941 C.3 1 UNL1 0.0418 19 C 3.4627 0.1584 -0.2469 C.3 1 UNL1 0.2293 20 C 1.0227 2.3407 -0.1459 C.3 1 UNL1 -0.1108 21 C 2.3881 -2.0493 -0.0089 C.ar 1 UNL1 0.3586 22 C 1.4438 -0.6699 -1.5308 C.3 1 UNL1 -0.0778 23 C 1.1027 -2.5662 -0.3588 C.ar 1 UNL1 -0.2065 24 C -4.8850 -0.6064 -0.4517 C.3 1 UNL1 -0.1070 25 C -3.3901 -0.9848 -0.5952 C.3 1 UNL1 -0.0360 26 C 0.7043 -3.7615 0.2546 C.ar 1 UNL1 0.4138 27 C -2.3808 -0.0299 0.0690 C.2 1 UNL1 0.5684 28 C -5.2997 0.4538 -1.4901 C.3 1 UNL1 -0.2676 29 C -5.2435 -0.1698 0.9673 C.3 1 UNL1 -0.4592 30 C 2.7293 -3.7718 1.4372 C.ar 1 UNL1 0.2845 31 C -6.7965 0.3711 -1.7949 C.3 1 UNL1 -0.4387 32 H 2.5487 2.7150 1.3946 H 1 UNL1 0.1751 33 H 3.2216 3.3638 -1.3299 H 1 UNL1 0.1628 34 H 3.4132 1.0804 -2.2837 H 1 UNL1 0.1612 35 H 4.3371 -0.3047 0.2885 H 1 UNL1 0.1944 36 H 0.8322 3.4231 -0.3510 H 1 UNL1 0.1701 37 H 0.9277 1.8025 -1.1155 H 1 UNL1 0.1314 38 H 0.1909 0.8054 0.9884 H 1 UNL1 0.3455 39 H 4.8559 2.6297 0.8498 H 1 UNL1 0.3297 40 H 5.7723 1.7888 -1.0691 H 1 UNL1 0.3339 41 H 1.3775 0.0196 -2.3373 H 1 UNL1 0.1801 42 H -0.4452 -1.4346 -1.1329 H 1 UNL1 0.2972 43 H -5.4617 -1.5464 -0.6826 H 1 UNL1 0.1666 44 H -3.1272 -1.0124 -1.6927 H 1 UNL1 0.1657 45 H -3.3349 1.7315 -0.4591 H 1 UNL1 0.3303 46 H -4.7338 0.3134 -2.4318 H 1 UNL1 0.1369 47 H -5.0585 1.4737 -1.1335 H 1 UNL1 0.1315 48 H -4.7315 0.7473 1.2811 H 1 UNL1 0.1598 49 H -6.3200 0.0242 1.0574 H 1 UNL1 0.1519 50 H -4.9986 -0.9427 1.7055 H 1 UNL1 0.1505 51 H 3.3769 -4.2762 2.1754 H 1 UNL1 0.2035 52 H -2.2019 -2.5743 0.0125 H 1 UNL1 0.2732 53 H -3.6144 -2.4812 0.8228 H 1 UNL1 0.2587 54 H -7.4027 0.5328 -0.8964 H 1 UNL1 0.1486 55 H -7.0942 1.1289 -2.5292 H 1 UNL1 0.1455 56 H -7.0727 -0.6070 -2.2058 H 1 UNL1 0.1482 57 H -0.6968 -5.2365 0.5072 H 1 UNL1 0.3154 58 H -0.9818 -4.2205 -0.8291 H 1 UNL1 0.3079 @BOND 1 55 31 1 2 46 28 1 3 41 22 1 4 34 18 1 5 56 31 1 6 31 28 1 7 31 54 1 8 44 25 1 9 4 18 1 10 4 40 1 11 22 10 1 12 22 8 1 13 28 47 1 14 28 24 1 15 10 42 1 16 10 23 1 17 33 16 1 18 18 16 1 19 18 19 1 20 37 20 1 21 58 15 1 22 8 19 1 23 8 21 1 24 43 24 1 25 16 3 1 26 16 17 1 27 25 24 1 28 25 14 1 29 25 27 1 30 45 11 1 31 24 29 1 32 23 21 ar 33 23 26 ar 34 36 20 1 35 19 35 1 36 19 2 1 37 20 17 1 38 20 9 1 39 14 52 1 40 14 53 1 41 21 12 ar 42 11 27 am 43 11 1 1 44 3 39 1 45 15 26 1 46 15 57 1 47 27 7 2 48 6 1 2 49 26 13 ar 50 17 2 1 51 17 32 1 52 9 1 1 53 9 38 1 54 12 30 ar 55 1 5 2 56 29 49 1 57 29 48 1 58 29 50 1 59 13 30 ar 60 30 51 1