@MOLECULE 9-[(4xi)-5-s-(2-{[(7-nitro-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}ethyl)-5-thio-d-erythro-pentofuranosyl]-9h-purin-6-amine 64 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.9958 1.3913 -1.4886 S.3 1 UNL1 0.0277 2 O -1.9427 -1.3016 -1.2277 O.3 1 UNL1 -0.4068 3 O -4.5481 -2.6616 0.3101 O.3 1 UNL1 -0.5396 4 O -2.7230 -4.3178 -0.3812 O.3 1 UNL1 -0.5476 5 O 5.5420 -0.0455 -2.4447 O.2 1 UNL1 -0.3819 6 O 5.7161 -0.1368 -0.3026 O.2 1 UNL1 -0.4585 7 N 0.0266 -2.2168 -0.4064 N.ar 1 UNL1 -0.3804 8 N 0.4001 2.4763 1.8331 N.3 1 UNL1 -0.5279 9 N -2.6414 3.6689 0.0325 N.3 1 UNL1 -0.5410 10 N 2.2974 -2.0298 -0.4759 N.ar 1 UNL1 -0.3263 11 N -0.3439 -1.2961 1.8765 N.ar 1 UNL1 -0.5488 12 N 1.7229 -0.7184 2.9973 N.ar 1 UNL1 -0.5801 13 N 3.8393 -0.9762 2.0383 N.pl3 1 UNL1 -0.5337 14 N 5.1073 0.1562 -1.3264 N.pl3 1 UNL1 0.6515 15 C -3.2776 -2.1462 0.5874 C.3 1 UNL1 0.0646 16 C -2.1755 -3.1809 0.2431 C.3 1 UNL1 0.0392 17 C -2.9333 -0.8991 -0.2694 C.3 1 UNL1 0.0729 18 C -1.3262 -2.5072 -0.8674 C.3 1 UNL1 0.2731 19 C -4.1103 -0.3912 -1.0861 C.3 1 UNL1 -0.3650 20 C -0.3798 2.9970 0.6869 C.3 1 UNL1 0.0488 21 C -0.1988 2.1202 -0.5693 C.3 1 UNL1 -0.3577 22 C -1.8648 3.0556 1.1295 C.3 1 UNL1 -0.1301 23 C 0.4111 -1.6656 0.8079 C.ar 1 UNL1 0.2907 24 C 1.2185 1.7142 -0.7868 C.ar 1 UNL1 0.0754 25 C 1.2203 -2.3982 -1.1597 C.ar 1 UNL1 0.1403 26 C 1.8424 2.5469 1.5182 C.3 1 UNL1 -0.1192 27 C 2.1917 1.8863 0.2103 C.ar 1 UNL1 -0.0954 28 C -4.5928 2.1259 0.0908 C.3 1 UNL1 -0.3402 29 C -4.1034 3.5727 0.2224 C.3 1 UNL1 -0.0933 30 C 1.8433 -1.5711 0.7586 C.ar 1 UNL1 -0.1986 31 C 1.5664 1.1021 -1.9958 C.ar 1 UNL1 -0.1998 32 C 3.4852 1.4202 0.0108 C.ar 1 UNL1 -0.1189 33 C 2.4942 -1.0838 1.9228 C.ar 1 UNL1 0.4616 34 C 3.7955 0.7580 -1.1794 C.ar 1 UNL1 -0.0835 35 C 2.8533 0.6170 -2.2004 C.ar 1 UNL1 -0.0652 36 C 0.3782 -0.8367 2.9235 C.ar 1 UNL1 0.2938 37 H -3.3293 -1.9111 1.6724 H 1 UNL1 0.1716 38 H -1.5861 -3.4953 1.1289 H 1 UNL1 0.1645 39 H -2.4414 -0.1229 0.3600 H 1 UNL1 0.1562 40 H -1.2785 -3.1113 -1.8114 H 1 UNL1 0.1777 41 H -5.0693 -0.6052 -0.5749 H 1 UNL1 0.1762 42 H -4.1518 -0.9230 -2.0607 H 1 UNL1 0.1812 43 H -0.0188 4.0344 0.4678 H 1 UNL1 0.1445 44 H -0.6191 2.6540 -1.4509 H 1 UNL1 0.1927 45 H -0.8370 1.2082 -0.5010 H 1 UNL1 0.1857 46 H -4.5854 -3.0293 -0.6049 H 1 UNL1 0.3305 47 H -3.3268 -4.7867 0.2408 H 1 UNL1 0.3383 48 H -1.9418 3.6133 2.0882 H 1 UNL1 0.1284 49 H -2.2395 2.0295 1.3270 H 1 UNL1 0.1450 50 H 0.1496 1.5048 2.0256 H 1 UNL1 0.2569 51 H 1.2079 -2.8056 -2.1598 H 1 UNL1 0.2019 52 H 2.3980 2.0842 2.3685 H 1 UNL1 0.1631 53 H 2.1481 3.6201 1.4974 H 1 UNL1 0.1612 54 H -5.6966 2.0994 0.1086 H 1 UNL1 0.1503 55 H -4.2465 1.5159 0.9433 H 1 UNL1 0.1549 56 H -4.5833 4.2115 -0.5569 H 1 UNL1 0.1438 57 H -4.4375 3.9764 1.2060 H 1 UNL1 0.1135 58 H -2.3621 4.6384 -0.1088 H 1 UNL1 0.2559 59 H 0.8117 0.9863 -2.7756 H 1 UNL1 0.1748 60 H 4.2494 1.5555 0.7801 H 1 UNL1 0.1772 61 H 3.1221 0.1141 -3.1333 H 1 UNL1 0.1825 62 H -0.1884 -0.5243 3.8198 H 1 UNL1 0.2019 63 H 4.4224 -1.0401 1.2141 H 1 UNL1 0.3468 64 H 4.2493 -0.6271 2.8855 H 1 UNL1 0.3225 @BOND 1 61 35 1 2 59 31 1 3 5 14 2 4 35 31 ar 5 35 34 ar 6 51 25 1 7 42 19 1 8 31 24 ar 9 40 18 1 10 1 19 1 11 1 28 1 12 44 21 1 13 14 34 1 14 14 6 2 15 2 18 1 16 2 17 1 17 34 32 ar 18 25 10 ar 19 25 7 ar 20 19 41 1 21 19 17 1 22 18 7 1 23 18 16 1 24 24 21 1 25 24 27 ar 26 46 3 1 27 21 45 1 28 21 20 1 29 56 29 1 30 10 30 ar 31 7 23 ar 32 4 47 1 33 4 16 1 34 17 39 1 35 17 15 1 36 58 9 1 37 32 27 ar 38 32 60 1 39 9 29 1 40 9 22 1 41 28 54 1 42 28 29 1 43 28 55 1 44 27 26 1 45 29 57 1 46 16 15 1 47 16 38 1 48 3 15 1 49 43 20 1 50 15 37 1 51 20 22 1 52 20 8 1 53 30 23 ar 54 30 33 ar 55 23 11 ar 56 22 49 1 57 22 48 1 58 63 13 1 59 53 26 1 60 26 8 1 61 26 52 1 62 8 50 1 63 11 36 ar 64 33 13 1 65 33 12 ar 66 13 64 1 67 36 12 ar 68 36 62 1