@MOLECULE 5'-deoxy-5'-[isopropyl(3-{[(4-methylphenyl)carbamoyl]amino}propyl)amino]adenosine 70 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.0402 -1.3007 -0.8249 O.3 1 UNL1 -0.4312 2 O -4.9448 0.2010 1.8612 O.3 1 UNL1 -0.5442 3 O -4.6856 -2.3284 2.1051 O.3 1 UNL1 -0.5305 4 O 2.2776 1.4121 1.9295 O.2 1 UNL1 -0.5454 5 N -2.7382 2.1096 -0.6318 N.3 1 UNL1 -0.4543 6 N -2.1756 -2.6289 -0.4495 N.ar 1 UNL1 -0.3842 7 N -0.6071 -3.2899 -1.9738 N.ar 1 UNL1 -0.3404 8 N -0.6571 -1.4313 1.1241 N.ar 1 UNL1 -0.5558 9 N 1.3760 3.1215 0.7008 N.am 1 UNL1 -0.6184 10 N 1.6609 -1.5489 0.4605 N.ar 1 UNL1 -0.5716 11 N 2.4130 -2.5745 -1.4909 N.pl3 1 UNL1 -0.5489 12 N 3.2919 2.0140 -0.0680 N.am 1 UNL1 -0.5866 13 C -3.8913 -0.0066 -0.2324 C.3 1 UNL1 0.0945 14 C -3.7280 -0.2245 1.2836 C.3 1 UNL1 0.0627 15 C -3.5789 -1.7626 1.4672 C.3 1 UNL1 0.0540 16 C -3.5234 -2.3065 0.0118 C.3 1 UNL1 0.2424 17 C -2.6739 0.6590 -0.9047 C.3 1 UNL1 -0.1682 18 C -3.4931 2.8314 -1.6857 C.3 1 UNL1 0.1019 19 C -1.3991 2.6812 -0.3642 C.3 1 UNL1 -0.0951 20 C -0.9530 -2.1538 0.0123 C.ar 1 UNL1 0.2962 21 C -0.9639 2.2919 1.0611 C.3 1 UNL1 -0.3230 22 C -1.9025 -3.2888 -1.6838 C.ar 1 UNL1 0.1435 23 C -3.9456 4.1937 -1.1335 C.3 1 UNL1 -0.4621 24 C -2.7247 3.0189 -3.0074 C.3 1 UNL1 -0.4977 25 C 0.0254 -2.5957 -0.9436 C.ar 1 UNL1 -0.2071 26 C 0.1889 3.1719 1.5657 C.3 1 UNL1 -0.0551 27 C 1.3762 -2.2519 -0.6773 C.ar 1 UNL1 0.4718 28 C 0.6609 -1.1731 1.2877 C.ar 1 UNL1 0.3141 29 C 2.3091 2.1038 0.9329 C.2 1 UNL1 0.7273 30 C 4.3945 1.1279 0.0033 C.ar 1 UNL1 0.2055 31 C 5.5141 1.4313 -0.7912 C.ar 1 UNL1 -0.2463 32 C 4.3766 -0.0431 0.7700 C.ar 1 UNL1 -0.1722 33 C 6.5949 0.5582 -0.8187 C.ar 1 UNL1 -0.1473 34 C 5.4661 -0.9051 0.7312 C.ar 1 UNL1 -0.1465 35 C 6.5795 -0.6145 -0.0601 C.ar 1 UNL1 -0.0092 36 C 7.7500 -1.5375 -0.0986 C.3 1 UNL1 -0.4500 37 H -4.8446 0.5143 -0.4729 H 1 UNL1 0.1707 38 H -2.8856 0.3478 1.7207 H 1 UNL1 0.1603 39 H -2.7197 -2.0640 2.1046 H 1 UNL1 0.1943 40 H -4.1914 -3.1896 -0.1543 H 1 UNL1 0.1717 41 H -2.6801 0.4105 -1.9896 H 1 UNL1 0.1437 42 H -1.7328 0.2229 -0.5081 H 1 UNL1 0.1560 43 H -4.4144 2.2196 -1.8935 H 1 UNL1 0.1360 44 H -1.4640 3.7888 -0.4386 H 1 UNL1 0.1351 45 H -0.6400 2.3501 -1.1040 H 1 UNL1 0.1118 46 H -4.8853 0.1564 2.8398 H 1 UNL1 0.3235 47 H -5.5205 -1.8825 1.8160 H 1 UNL1 0.3351 48 H -1.8296 2.3883 1.7474 H 1 UNL1 0.1651 49 H -0.6710 1.2242 1.1003 H 1 UNL1 0.1646 50 H -2.6905 -3.7311 -2.2742 H 1 UNL1 0.1989 51 H -4.7232 4.6304 -1.7673 H 1 UNL1 0.1435 52 H -4.3594 4.0777 -0.1221 H 1 UNL1 0.1635 53 H -3.1246 4.9124 -1.0694 H 1 UNL1 0.1399 54 H -3.3723 3.4595 -3.7726 H 1 UNL1 0.1512 55 H -2.3596 2.0632 -3.3986 H 1 UNL1 0.1509 56 H -1.8627 3.6808 -2.8895 H 1 UNL1 0.1444 57 H -0.1288 4.2369 1.6346 H 1 UNL1 0.1346 58 H 0.4785 2.8537 2.5978 H 1 UNL1 0.1692 59 H 1.2671 3.5153 -0.2187 H 1 UNL1 0.2985 60 H 0.9582 -0.5828 2.1796 H 1 UNL1 0.2228 61 H 2.2494 -3.0728 -2.3436 H 1 UNL1 0.3261 62 H 3.3394 -2.2497 -1.2759 H 1 UNL1 0.3282 63 H 3.3866 2.7791 -0.7268 H 1 UNL1 0.3068 64 H 5.5430 2.3415 -1.3822 H 1 UNL1 0.1498 65 H 3.5062 -0.2950 1.3870 H 1 UNL1 0.2133 66 H 7.4600 0.7926 -1.4355 H 1 UNL1 0.1480 67 H 5.4434 -1.8156 1.3291 H 1 UNL1 0.1565 68 H 8.6537 -1.0474 0.2936 H 1 UNL1 0.1570 69 H 7.5941 -2.4450 0.4991 H 1 UNL1 0.1533 70 H 7.9752 -1.8613 -1.1243 H 1 UNL1 0.1528 @BOND 1 54 24 1 2 55 24 1 3 24 56 1 4 24 18 1 5 61 11 1 6 50 22 1 7 41 17 1 8 7 22 ar 9 7 25 ar 10 43 18 1 11 51 23 1 12 18 23 1 13 18 5 1 14 22 6 ar 15 11 62 1 16 11 27 1 17 66 33 1 18 64 31 1 19 23 53 1 20 23 52 1 21 70 36 1 22 45 19 1 23 25 27 ar 24 25 20 ar 25 17 5 1 26 17 42 1 27 17 13 1 28 1 13 1 29 1 16 1 30 33 31 ar 31 33 35 ar 32 31 30 ar 33 63 12 1 34 27 10 ar 35 5 19 1 36 37 13 1 37 6 16 1 38 6 20 ar 39 44 19 1 40 19 21 1 41 13 14 1 42 59 9 1 43 40 16 1 44 36 35 1 45 36 68 1 46 36 69 1 47 12 30 1 48 12 29 am 49 35 34 ar 50 30 32 ar 51 16 15 1 52 20 8 ar 53 10 28 ar 54 9 29 am 55 9 26 1 56 34 32 ar 57 34 67 1 58 32 65 1 59 29 4 2 60 21 49 1 61 21 26 1 62 21 48 1 63 8 28 ar 64 14 15 1 65 14 38 1 66 14 2 1 67 28 60 1 68 15 39 1 69 15 3 1 70 26 57 1 71 26 58 1 72 47 3 1 73 2 46 1