@MOLECULE 5'-s-{1-amino-8-[(3-aminopropyl)amino]-3-octanyl}-5'-thioadenosine 71 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.8432 -0.1851 1.0561 C.3 1 UNL1 0.2469 2 C 4.9158 0.5251 0.1772 C.3 1 UNL1 0.0297 3 C 4.3371 1.9339 -0.0921 C.3 1 UNL1 0.0867 4 C 2.9532 1.9418 0.6128 C.3 1 UNL1 0.0713 5 C -0.8257 3.3416 -0.4100 C.3 1 UNL1 -0.1484 6 C 2.0501 -1.6425 -0.1516 C.ar 1 UNL1 0.1608 7 C 5.8384 -3.9729 0.1043 C.ar 1 UNL1 0.3028 8 C 1.8012 2.1436 -0.3574 C.3 1 UNL1 -0.3709 9 C -0.3566 4.7876 -0.2527 C.3 1 UNL1 -0.3059 10 C -8.7799 -2.6444 0.1053 C.3 1 UNL1 -0.2989 11 C -8.3222 -1.2033 0.3770 C.3 1 UNL1 -0.1129 12 C -0.9914 5.6928 -1.3282 C.3 1 UNL1 -0.1021 13 C -10.2580 -2.8172 0.4886 C.3 1 UNL1 -0.1011 14 C -6.3760 0.2777 0.2740 C.3 1 UNL1 -0.1124 15 C -2.2646 3.1653 0.0825 C.3 1 UNL1 -0.2851 16 C -4.9214 0.3642 -0.2203 C.3 1 UNL1 -0.2866 17 C -2.8811 1.8353 -0.3710 C.3 1 UNL1 -0.2670 18 C -4.3372 1.7424 0.1035 C.3 1 UNL1 -0.2739 19 H 6.4747 -0.2627 1.0595 H 1 UNL1 0.3540 20 H 2.1799 -5.5128 -1.7864 H 1 UNL1 0.3291 21 H 3.5736 -6.5366 -1.7409 H 1 UNL1 0.3240 22 H 5.6625 2.6981 1.1649 H 1 UNL1 0.3434 23 H -6.3343 -1.7961 0.2909 H 1 UNL1 0.2525 24 H -0.6984 7.6430 -1.9765 H 1 UNL1 0.2488 25 H -0.4381 7.4529 -0.3715 H 1 UNL1 0.2475 26 H -10.1055 -4.8836 0.6495 H 1 UNL1 0.2459 27 H -11.6397 -4.3647 0.4120 H 1 UNL1 0.2463 28 C 3.8211 -4.6852 -0.8774 C.ar 1 UNL1 0.4670 29 O 6.0931 0.6447 0.9314 O.3 1 UNL1 -0.5405 30 O 5.1072 2.9880 0.4023 O.3 1 UNL1 -0.5219 31 O 2.7673 0.6814 1.2668 O.3 1 UNL1 -0.3947 32 N 3.1387 -5.6587 -1.5320 N.pl3 1 UNL1 -0.5504 33 N -0.3370 7.0196 -1.2741 N.3 1 UNL1 -0.6463 34 N -10.6755 -4.2033 0.1759 N.3 1 UNL1 -0.6449 35 N 1.9880 -2.8545 -0.7012 N.ar 1 UNL1 -0.3512 36 N 5.4089 -2.7439 0.4632 N.ar 1 UNL1 -0.5357 37 N 5.1229 -4.9305 -0.5347 N.ar 1 UNL1 -0.5719 38 N -6.9214 -1.0525 -0.0824 N.3 1 UNL1 -0.5470 39 S 0.2323 2.2030 0.6016 S.3 1 UNL1 -0.0328 40 C 4.1084 -2.5076 0.1421 C.ar 1 UNL1 0.2679 41 C 3.2472 -3.4305 -0.5386 C.ar 1 UNL1 -0.1919 42 N 3.3388 -1.3776 0.3745 N.ar 1 UNL1 -0.3866 43 H 4.2214 -0.4702 2.0744 H 1 UNL1 0.1785 44 H 5.1421 -0.0223 -0.7621 H 1 UNL1 0.1542 45 H 1.2434 -0.9245 -0.0748 H 1 UNL1 0.2174 46 H 4.2714 2.1553 -1.1800 H 1 UNL1 0.1566 47 H 2.9505 2.6829 1.4501 H 1 UNL1 0.1746 48 H 6.8832 -4.2316 0.3521 H 1 UNL1 0.2002 49 H 1.9407 3.0817 -0.9285 H 1 UNL1 0.1727 50 H 1.7447 1.3216 -1.0940 H 1 UNL1 0.1660 51 H -0.5933 5.1746 0.7573 H 1 UNL1 0.1515 52 H 0.7481 4.8748 -0.3405 H 1 UNL1 0.1681 53 H -8.6412 -2.8887 -0.9698 H 1 UNL1 0.1755 54 H -8.1493 -3.3651 0.6550 H 1 UNL1 0.1371 55 H -0.7491 3.0312 -1.4767 H 1 UNL1 0.1499 56 H -8.9454 -0.4885 -0.2064 H 1 UNL1 0.1429 57 H -8.4547 -0.9509 1.4507 H 1 UNL1 0.1080 58 H -0.8100 5.2685 -2.3408 H 1 UNL1 0.1405 59 H -2.0919 5.7472 -1.1909 H 1 UNL1 0.1078 60 H -10.4144 -2.5493 1.5550 H 1 UNL1 0.1046 61 H -10.8916 -2.1316 -0.1183 H 1 UNL1 0.1427 62 H -6.4259 0.4877 1.3636 H 1 UNL1 0.1089 63 H -6.9952 1.0491 -0.2349 H 1 UNL1 0.1396 64 H -2.3244 3.2557 1.1864 H 1 UNL1 0.1527 65 H -2.8874 4.0011 -0.2990 H 1 UNL1 0.1425 66 H -4.3085 -0.4319 0.2415 H 1 UNL1 0.1407 67 H -4.8898 0.1721 -1.3109 H 1 UNL1 0.1553 68 H -2.8334 1.7434 -1.4717 H 1 UNL1 0.1369 69 H -2.3045 0.9779 0.0285 H 1 UNL1 0.1574 70 H -4.9435 2.5350 -0.3731 H 1 UNL1 0.1360 71 H -4.3913 1.9291 1.1931 H 1 UNL1 0.1378 @BOND 1 58 12 1 2 24 33 1 3 20 32 1 4 21 32 1 5 32 28 1 6 55 5 1 7 68 17 1 8 12 33 1 9 12 59 1 10 12 9 1 11 67 16 1 12 33 25 1 13 46 3 1 14 50 8 1 15 53 10 1 16 49 8 1 17 28 41 ar 18 28 37 ar 19 44 2 1 20 35 41 ar 21 35 6 ar 22 41 40 ar 23 37 7 ar 24 5 9 1 25 5 15 1 26 5 39 1 27 70 18 1 28 17 69 1 29 17 15 1 30 17 18 1 31 8 39 1 32 8 4 1 33 52 9 1 34 65 15 1 35 9 51 1 36 63 14 1 37 16 18 1 38 16 66 1 39 16 14 1 40 56 11 1 41 6 45 1 42 6 42 ar 43 61 13 1 44 3 2 1 45 3 30 1 46 3 4 1 47 38 14 1 48 38 23 1 49 38 11 1 50 15 64 1 51 18 71 1 52 7 48 1 53 7 36 ar 54 10 11 1 55 10 13 1 56 10 54 1 57 40 42 ar 58 40 36 ar 59 34 27 1 60 34 13 1 61 34 26 1 62 2 29 1 63 2 1 1 64 14 62 1 65 42 1 1 66 11 57 1 67 30 22 1 68 13 60 1 69 4 31 1 70 4 47 1 71 29 19 1 72 1 31 1 73 1 43 1