@MOLECULE 5'-deoxy-5'-[isopropyl(trans-3-{2-[5-(2-methyl-2-propanyl)-1h-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosine 83 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 8.8360 -0.2125 -0.5125 C.ar 1 UNL1 -0.0303 2 C 9.0282 1.0964 -0.0153 C.ar 1 UNL1 -0.1500 3 C 8.0434 1.7858 0.6733 C.ar 1 UNL1 -0.1889 4 C 6.8258 1.1349 0.8607 C.ar 1 UNL1 0.0419 5 C 6.5991 -0.1820 0.3398 C.ar 1 UNL1 0.0788 6 C 7.6104 -0.8484 -0.3548 C.ar 1 UNL1 -0.1485 7 N 5.6460 1.4935 1.5215 N.ar 1 UNL1 -0.4480 8 C 4.7554 0.4069 1.3810 C.ar 1 UNL1 0.2920 9 N 5.3018 -0.5899 0.6808 N.ar 1 UNL1 -0.4242 10 C 9.9518 -0.9258 -1.2564 C.3 1 UNL1 0.1230 11 C 9.9913 -2.4154 -0.8650 C.3 1 UNL1 -0.4596 12 C 9.6703 -0.7888 -2.7636 C.3 1 UNL1 -0.4582 13 C 11.3373 -0.3312 -0.9453 C.3 1 UNL1 -0.4614 14 C 3.4140 0.4075 2.0142 C.3 1 UNL1 -0.2859 15 C 2.4593 1.4234 1.3707 C.3 1 UNL1 -0.2694 16 C 1.8714 0.8932 0.0688 C.3 1 UNL1 -0.0956 17 C 0.7382 1.7851 -0.5067 C.3 1 UNL1 -0.3239 18 C -0.2873 0.6073 -0.3311 C.3 1 UNL1 0.0937 19 C 0.8633 -0.2768 0.2486 C.3 1 UNL1 -0.3168 20 N -1.3709 0.9668 0.5756 N.3 1 UNL1 -0.5456 21 C -1.7472 0.0376 1.6264 C.3 1 UNL1 -0.0786 22 C -2.4869 1.7874 0.0514 C.3 1 UNL1 0.1192 23 C -2.3861 3.1762 0.7179 C.3 1 UNL1 -0.4574 24 C -2.4971 1.9677 -1.4745 C.3 1 UNL1 -0.4876 25 C -2.6544 -1.1908 1.3777 C.3 1 UNL1 -0.0162 26 O -3.9957 -0.6924 1.3594 O.3 1 UNL1 -0.4221 27 C -2.5251 -2.0997 0.1457 C.3 1 UNL1 0.0642 28 C -3.9647 -2.6795 0.0127 C.3 1 UNL1 0.0443 29 C -4.8614 -1.6169 0.7130 C.3 1 UNL1 0.2228 30 N -5.6561 -0.8515 -0.2242 N.ar 1 UNL1 -0.3609 31 C -6.9539 -0.4113 0.0163 C.ar 1 UNL1 0.3011 32 C -7.2944 0.4287 -1.0972 C.ar 1 UNL1 -0.2016 33 N -6.2108 0.5055 -1.9713 N.ar 1 UNL1 -0.3286 34 C -5.2493 -0.2447 -1.4444 C.ar 1 UNL1 0.1288 35 N -7.7941 -0.7153 1.0365 N.ar 1 UNL1 -0.5056 36 C -9.0167 -0.1537 0.9252 C.ar 1 UNL1 0.3003 37 N -9.4539 0.6534 -0.0731 N.ar 1 UNL1 -0.5720 38 C -8.6087 0.9649 -1.1023 C.ar 1 UNL1 0.4671 39 N -9.0736 1.7761 -2.0874 N.pl3 1 UNL1 -0.5546 40 O -2.2299 -1.4508 -1.0562 O.3 1 UNL1 -0.5461 41 O -4.0854 -3.9189 0.6407 O.3 1 UNL1 -0.5077 42 H 9.9856 1.5921 -0.1765 H 1 UNL1 0.1583 43 H 8.2142 2.7872 1.0526 H 1 UNL1 0.1587 44 H 7.4163 -1.8448 -0.7471 H 1 UNL1 0.1736 45 H 5.4738 2.3566 1.9777 H 1 UNL1 0.3192 46 H 9.1019 -2.9541 -1.2065 H 1 UNL1 0.1476 47 H 10.0554 -2.5329 0.2226 H 1 UNL1 0.1510 48 H 10.8579 -2.9182 -1.3061 H 1 UNL1 0.1431 49 H 8.7072 -1.2372 -3.0315 H 1 UNL1 0.1505 50 H 10.4450 -1.2812 -3.3587 H 1 UNL1 0.1431 51 H 9.6344 0.2638 -3.0648 H 1 UNL1 0.1478 52 H 11.5219 -0.3014 0.1343 H 1 UNL1 0.1494 53 H 11.4456 0.6838 -1.3404 H 1 UNL1 0.1435 54 H 12.1332 -0.9324 -1.3968 H 1 UNL1 0.1438 55 H 3.5076 0.6052 3.1034 H 1 UNL1 0.1569 56 H 2.9777 -0.6186 1.9394 H 1 UNL1 0.1871 57 H 2.9751 2.3831 1.1806 H 1 UNL1 0.1397 58 H 1.6395 1.6608 2.0802 H 1 UNL1 0.1531 59 H 2.6692 0.6654 -0.6594 H 1 UNL1 0.1512 60 H 0.8832 2.1016 -1.5391 H 1 UNL1 0.1378 61 H 0.5007 2.6646 0.0958 H 1 UNL1 0.1564 62 H -0.6397 0.2151 -1.3076 H 1 UNL1 0.1261 63 H 0.7401 -0.6070 1.2806 H 1 UNL1 0.1419 64 H 1.0830 -1.1575 -0.3619 H 1 UNL1 0.1516 65 H -2.2727 0.6481 2.4136 H 1 UNL1 0.1634 66 H -0.8128 -0.3341 2.1154 H 1 UNL1 0.1474 67 H -3.4654 1.3213 0.3585 H 1 UNL1 0.1422 68 H -1.4725 3.6968 0.4147 H 1 UNL1 0.1480 69 H -2.3558 3.0823 1.8089 H 1 UNL1 0.1490 70 H -3.2446 3.8005 0.4540 H 1 UNL1 0.1466 71 H -1.6004 2.4918 -1.8262 H 1 UNL1 0.1600 72 H -3.3643 2.5731 -1.7747 H 1 UNL1 0.1676 73 H -2.5649 1.0235 -2.0225 H 1 UNL1 0.1363 74 H -2.5872 -1.8314 2.2959 H 1 UNL1 0.1310 75 H -1.7484 -2.8858 0.2337 H 1 UNL1 0.1678 76 H -4.2453 -2.8958 -1.0405 H 1 UNL1 0.1877 77 H -5.5311 -2.0452 1.5083 H 1 UNL1 0.1889 78 H -4.2794 -0.4312 -1.8818 H 1 UNL1 0.2014 79 H -9.7428 -0.3717 1.7284 H 1 UNL1 0.2012 80 H -8.4829 2.0132 -2.8613 H 1 UNL1 0.3277 81 H -10.0135 2.1203 -2.0643 H 1 UNL1 0.3230 82 H -2.4598 -0.4936 -0.9957 H 1 UNL1 0.3339 83 H -3.8890 -3.8677 1.6007 H 1 UNL1 0.3131 @BOND 1 50 12 1 2 51 12 1 3 49 12 1 4 80 39 1 5 12 10 1 6 39 81 1 7 39 38 1 8 73 24 1 9 33 34 ar 10 33 32 ar 11 78 34 1 12 71 24 1 13 72 24 1 14 60 17 1 15 24 22 1 16 34 30 ar 17 54 13 1 18 53 13 1 19 62 18 1 20 48 11 1 21 10 13 1 22 10 11 1 23 10 1 1 24 46 11 1 25 38 32 ar 26 38 37 ar 27 32 31 ar 28 40 82 1 29 40 27 1 30 76 28 1 31 13 52 1 32 11 47 1 33 44 6 1 34 59 16 1 35 1 6 ar 36 1 2 ar 37 17 18 1 38 17 16 1 39 17 61 1 40 64 19 1 41 6 5 ar 42 18 19 1 43 18 20 1 44 30 31 ar 45 30 29 1 46 42 2 1 47 37 36 ar 48 2 3 ar 49 28 27 1 50 28 41 1 51 28 29 1 52 31 35 ar 53 22 67 1 54 22 20 1 55 22 23 1 56 16 19 1 57 16 15 1 58 27 75 1 59 27 25 1 60 19 63 1 61 5 9 ar 62 5 4 ar 63 68 23 1 64 70 23 1 65 20 21 1 66 41 83 1 67 3 4 ar 68 3 43 1 69 9 8 ar 70 29 26 1 71 29 77 1 72 23 69 1 73 4 7 ar 74 36 35 ar 75 36 79 1 76 57 15 1 77 26 25 1 78 15 14 1 79 15 58 1 80 25 21 1 81 25 74 1 82 8 7 ar 83 8 14 1 84 7 45 1 85 21 66 1 86 21 65 1 87 56 14 1 88 14 55 1