@MOLECULE 3-{4-[2-({6-amino-9-[(2s,3s,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydro-2-furanyl]-9h-purin-2-yl}amino)ethyl]phenyl}propanoic acid 65 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.1296 -0.8804 0.4740 C.3 1 UNL1 0.0417 2 C 4.1941 0.2033 -0.6456 C.3 1 UNL1 0.2401 3 C 5.5942 -1.3371 0.5757 C.3 1 UNL1 0.0891 4 C 6.3766 -0.0830 0.1198 C.3 1 UNL1 -0.0232 5 C 3.7256 2.7224 -0.1859 C.ar 1 UNL1 0.1517 6 C -5.2656 -0.2360 -1.1861 C.ar 1 UNL1 -0.1559 7 C -5.4433 -1.4145 0.9141 C.ar 1 UNL1 -0.1651 8 C -6.5963 0.1581 -1.0778 C.ar 1 UNL1 -0.1640 9 C -6.7716 -1.0139 1.0257 C.ar 1 UNL1 -0.1653 10 C 9.7009 -1.7793 -0.6666 C.3 1 UNL1 -0.0348 11 C -2.3853 -0.4334 0.5011 C.3 1 UNL1 -0.0472 12 C -3.2476 -1.4302 -0.2999 C.3 1 UNL1 -0.3125 13 C -8.7889 0.1850 0.1398 C.3 1 UNL1 -0.2734 14 C -9.6974 -0.9695 -0.2980 C.3 1 UNL1 -0.3376 15 C 10.7145 -2.1984 0.3984 C.3 1 UNL1 -0.4695 16 H 2.4001 -1.6409 -0.0227 H 1 UNL1 0.3629 17 H 5.4263 -2.2404 2.3290 H 1 UNL1 0.3406 18 H 8.1974 -1.7448 0.8539 H 1 UNL1 0.3247 19 H -0.6018 -1.5035 -0.0045 H 1 UNL1 0.3219 20 H -1.3100 4.1050 0.9913 H 1 UNL1 0.3213 21 H 0.2549 4.8199 0.8084 H 1 UNL1 0.3304 22 C 0.2018 2.7946 0.5022 C.ar 1 UNL1 0.5077 23 C -0.1157 0.4775 0.1986 C.ar 1 UNL1 0.5837 24 C -4.6841 -1.0252 -0.1915 C.ar 1 UNL1 -0.0018 25 C -7.3545 -0.2292 0.0282 C.ar 1 UNL1 -0.0016 26 O 7.9389 0.0716 -1.7317 O.2 1 UNL1 -0.4865 27 O -11.6081 0.4988 0.0899 O.2 1 UNL1 -0.5056 28 O 3.3446 -1.9585 0.0536 O.3 1 UNL1 -0.5480 29 O 6.0066 -1.5729 1.8998 O.3 1 UNL1 -0.5638 30 O -11.9323 -1.6209 -0.5151 O.3 1 UNL1 -0.5705 31 C 7.6429 -0.4207 -0.6679 C.2 1 UNL1 0.5470 32 C -11.1320 -0.5651 -0.2043 C.2 1 UNL1 0.6465 33 H -12.8974 -1.4147 -0.4749 H 1 UNL1 0.3563 34 O 5.5286 0.6577 -0.7556 O.3 1 UNL1 -0.3459 35 N -0.3346 4.0085 0.7922 N.pl3 1 UNL1 -0.5549 36 N 8.4493 -1.3419 -0.0355 N.am 1 UNL1 -0.6180 37 N 2.6750 3.4748 0.1208 N.ar 1 UNL1 -0.3334 38 N 1.2086 0.1749 -0.0389 N.ar 1 UNL1 -0.6537 39 N -0.6323 1.7177 0.4962 N.ar 1 UNL1 -0.6418 40 N -0.9855 -0.5726 0.0772 N.pl3 1 UNL1 -0.4873 41 C 2.0049 1.2705 -0.0474 C.ar 1 UNL1 0.3265 42 C 1.5809 2.6141 0.2162 C.ar 1 UNL1 -0.2479 43 N 3.3666 1.3497 -0.2951 N.ar 1 UNL1 -0.3925 44 H 3.7407 -0.4882 1.4385 H 1 UNL1 0.1588 45 H 3.9049 -0.1860 -1.6576 H 1 UNL1 0.1812 46 H 5.7895 -2.2475 -0.0315 H 1 UNL1 0.1607 47 H 6.6221 0.5850 0.9800 H 1 UNL1 0.1789 48 H 4.7413 3.0533 -0.3506 H 1 UNL1 0.2111 49 H 10.1071 -0.9497 -1.2957 H 1 UNL1 0.1615 50 H 9.4858 -2.6251 -1.3606 H 1 UNL1 0.1344 51 H 11.6622 -2.4988 -0.0649 H 1 UNL1 0.1547 52 H 10.9356 -1.3763 1.0908 H 1 UNL1 0.1574 53 H 10.3582 -3.0476 0.9931 H 1 UNL1 0.1481 54 H -2.7319 0.6149 0.3118 H 1 UNL1 0.1853 55 H -2.4840 -0.6070 1.5949 H 1 UNL1 0.1375 56 H -2.9193 -1.4440 -1.3621 H 1 UNL1 0.1691 57 H -3.0953 -2.4636 0.0674 H 1 UNL1 0.1506 58 H -4.6758 0.0783 -2.0464 H 1 UNL1 0.1582 59 H -4.9959 -2.0287 1.6922 H 1 UNL1 0.1510 60 H -8.9998 1.0887 -0.4724 H 1 UNL1 0.1662 61 H -9.0334 0.4961 1.1779 H 1 UNL1 0.1653 62 H -7.0433 0.7721 -1.8577 H 1 UNL1 0.1546 63 H -7.3556 -1.3125 1.8941 H 1 UNL1 0.1525 64 H -9.4599 -1.2844 -1.3395 H 1 UNL1 0.1868 65 H -9.5119 -1.8768 0.3189 H 1 UNL1 0.1854 @BOND 1 58 6 1 2 62 8 1 3 26 31 2 4 45 2 1 5 56 12 1 6 50 10 1 7 64 14 1 8 49 10 1 9 6 8 ar 10 6 24 ar 11 8 25 ar 12 34 2 1 13 34 4 1 14 31 36 am 15 31 4 1 16 10 36 1 17 10 15 1 18 2 43 1 19 2 1 1 20 30 33 1 21 30 32 1 22 60 13 1 23 48 5 1 24 12 24 1 25 12 57 1 26 12 11 1 27 14 32 1 28 14 13 1 29 14 65 1 30 43 5 ar 31 43 41 ar 32 32 27 2 33 24 7 ar 34 5 37 ar 35 51 15 1 36 41 38 ar 37 41 42 ar 38 38 23 ar 39 36 18 1 40 46 3 1 41 16 28 1 42 19 40 1 43 25 13 1 44 25 9 ar 45 28 1 1 46 40 23 1 47 40 11 1 48 4 3 1 49 4 47 1 50 37 42 ar 51 13 61 1 52 23 39 ar 53 42 22 ar 54 54 11 1 55 15 53 1 56 15 52 1 57 1 3 1 58 1 44 1 59 39 22 ar 60 11 55 1 61 22 35 1 62 3 29 1 63 35 21 1 64 35 20 1 65 7 9 ar 66 7 59 1 67 9 63 1 68 29 17 1