@MOLECULE 7-(5-deoxy-5-{isopropyl[3-({[4-(2-methyl-2-propanyl)phenyl]carbamoyl}amino)propyl]amino}-beta-d-ribofuranosyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine 80 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.4120 -1.6928 -0.9040 O.3 1 UNL1 -0.4334 2 O -5.5627 -0.2880 1.7470 O.3 1 UNL1 -0.5452 3 O -5.0376 -2.7789 1.9874 O.3 1 UNL1 -0.5352 4 O 1.3991 1.8121 2.0687 O.2 1 UNL1 -0.5354 5 N -3.5523 1.8559 -0.7071 N.3 1 UNL1 -0.4543 6 N -2.3895 -2.7451 -0.4680 N.ar 1 UNL1 -0.3302 7 N -1.1493 -1.4155 1.2028 N.ar 1 UNL1 -0.5708 8 N 0.3313 3.4001 0.8111 N.am 1 UNL1 -0.6178 9 N 1.1830 -1.1196 0.6949 N.ar 1 UNL1 -0.5773 10 N 2.2166 -1.8803 -1.2293 N.pl3 1 UNL1 -0.5783 11 N 2.3979 2.5533 0.1079 N.am 1 UNL1 -0.5922 12 C -4.4435 -0.3884 -0.3198 C.3 1 UNL1 0.0939 13 C -4.2925 -0.5775 1.2021 C.3 1 UNL1 0.0616 14 C -3.9729 -2.0872 1.4018 C.3 1 UNL1 0.0559 15 C -3.7820 -2.6177 -0.0469 C.3 1 UNL1 0.2390 16 C -3.3000 0.4225 -0.9623 C.3 1 UNL1 -0.1684 17 C -4.3382 2.4771 -1.8016 C.3 1 UNL1 0.1022 18 C -2.3059 2.5880 -0.3861 C.3 1 UNL1 -0.0963 19 C -1.2615 -2.1136 0.0375 C.ar 1 UNL1 0.3252 20 C -2.0366 -3.3101 -1.7160 C.ar 1 UNL1 -0.0275 21 C -1.8783 2.2425 1.0526 C.3 1 UNL1 -0.3248 22 C -4.9721 3.7813 -1.2881 C.3 1 UNL1 -0.4620 23 C -3.5371 2.7459 -3.0898 C.3 1 UNL1 -0.4985 24 C -0.1743 -2.3369 -0.8759 C.ar 1 UNL1 -0.3138 25 C -0.6995 -3.0927 -1.9718 C.ar 1 UNL1 -0.1913 26 C -0.8900 3.2724 1.6191 C.3 1 UNL1 -0.0547 27 C 1.0719 -1.7882 -0.4910 C.ar 1 UNL1 0.4697 28 C 0.0906 -0.9608 1.4750 C.ar 1 UNL1 0.3120 29 C 6.9857 -0.8746 -0.1863 C.3 1 UNL1 0.1206 30 C 1.3768 2.5047 1.0734 C.2 1 UNL1 0.7271 31 C 5.7979 0.0596 -0.0899 C.ar 1 UNL1 -0.0666 32 C 8.1519 -0.2645 -0.9828 C.3 1 UNL1 -0.4654 33 C 7.5039 -1.2117 1.2251 C.3 1 UNL1 -0.4604 34 C 6.5234 -2.1639 -0.8926 C.3 1 UNL1 -0.4606 35 C 3.5369 1.7174 0.1136 C.ar 1 UNL1 0.2212 36 C 4.7737 -0.2255 0.8213 C.ar 1 UNL1 -0.1364 37 C 5.6715 1.1899 -0.8967 C.ar 1 UNL1 -0.1320 38 C 3.6589 0.5920 0.9376 C.ar 1 UNL1 -0.1881 39 C 4.5555 2.0173 -0.8055 C.ar 1 UNL1 -0.2628 40 H -5.4467 0.0091 -0.5887 H 1 UNL1 0.1689 41 H -3.5288 0.0867 1.6528 H 1 UNL1 0.1590 42 H -3.1186 -2.2893 2.0830 H 1 UNL1 0.1956 43 H -4.3133 -3.5854 -0.2328 H 1 UNL1 0.1708 44 H -3.2417 0.1675 -2.0439 H 1 UNL1 0.1435 45 H -2.3244 0.1084 -0.5345 H 1 UNL1 0.1566 46 H -5.1713 1.7600 -2.0418 H 1 UNL1 0.1363 47 H -1.4861 2.3625 -1.1000 H 1 UNL1 0.1107 48 H -2.5076 3.6793 -0.4569 H 1 UNL1 0.1356 49 H -5.5205 -0.3111 2.7266 H 1 UNL1 0.3229 50 H -5.9040 -2.4173 1.6761 H 1 UNL1 0.3351 51 H -2.7762 -3.8221 -2.3037 H 1 UNL1 0.1747 52 H -2.7777 2.1993 1.7006 H 1 UNL1 0.1666 53 H -1.4322 1.2291 1.0928 H 1 UNL1 0.1641 54 H -4.2445 4.5912 -1.1927 H 1 UNL1 0.1396 55 H -5.4186 3.6234 -0.2968 H 1 UNL1 0.1637 56 H -2.7737 3.5146 -2.9434 H 1 UNL1 0.1443 57 H -3.0334 1.8409 -3.4455 H 1 UNL1 0.1502 58 H -4.1974 3.0906 -3.8919 H 1 UNL1 0.1507 59 H -5.7635 4.1203 -1.9632 H 1 UNL1 0.1431 60 H -0.1442 -3.4262 -2.8216 H 1 UNL1 0.1619 61 H -0.6068 2.9860 2.6623 H 1 UNL1 0.1691 62 H -1.3587 4.2805 1.6797 H 1 UNL1 0.1349 63 H 0.2068 3.7812 -0.1120 H 1 UNL1 0.2974 64 H 0.2361 -0.3835 2.4092 H 1 UNL1 0.2140 65 H 2.2071 -2.2677 -2.1452 H 1 UNL1 0.3099 66 H 3.0363 -1.3758 -0.9251 H 1 UNL1 0.3312 67 H 8.4714 0.6901 -0.5496 H 1 UNL1 0.1494 68 H 7.8841 -0.0921 -2.0301 H 1 UNL1 0.1433 69 H 6.7819 -1.8058 1.7950 H 1 UNL1 0.1484 70 H 7.7063 -0.2984 1.7957 H 1 UNL1 0.1511 71 H 9.0212 -0.9311 -0.9799 H 1 UNL1 0.1454 72 H 8.4326 -1.7886 1.1807 H 1 UNL1 0.1424 73 H 6.1643 -1.9518 -1.9047 H 1 UNL1 0.1425 74 H 5.7092 -2.6511 -0.3446 H 1 UNL1 0.1498 75 H 7.3434 -2.8841 -0.9750 H 1 UNL1 0.1441 76 H 2.4253 3.3364 -0.5347 H 1 UNL1 0.3086 77 H 4.8404 -1.1079 1.4592 H 1 UNL1 0.1586 78 H 6.4465 1.4469 -1.6171 H 1 UNL1 0.1494 79 H 2.8717 0.3336 1.6567 H 1 UNL1 0.2173 80 H 4.4833 2.8883 -1.4486 H 1 UNL1 0.1502 @BOND 1 58 23 1 2 57 23 1 3 23 56 1 4 23 17 1 5 60 25 1 6 51 20 1 7 65 10 1 8 44 16 1 9 46 17 1 10 68 32 1 11 25 20 ar 12 25 24 ar 13 59 22 1 14 73 34 1 15 17 22 1 16 17 5 1 17 20 6 ar 18 78 37 1 19 80 39 1 20 22 54 1 21 22 55 1 22 10 66 1 23 10 27 1 24 47 18 1 25 32 71 1 26 32 67 1 27 32 29 1 28 75 34 1 29 16 5 1 30 16 45 1 31 16 12 1 32 1 12 1 33 1 15 1 34 37 39 ar 35 37 31 ar 36 34 74 1 37 34 29 1 38 24 27 ar 39 24 19 ar 40 39 35 ar 41 5 18 1 42 40 12 1 43 76 11 1 44 27 9 ar 45 6 15 1 46 6 19 ar 47 48 18 1 48 18 21 1 49 12 13 1 50 43 15 1 51 29 31 1 52 29 33 1 53 63 8 1 54 31 36 ar 55 15 14 1 56 19 7 ar 57 11 35 1 58 11 30 am 59 35 38 ar 60 9 28 ar 61 8 30 am 62 8 26 1 63 36 38 ar 64 36 77 1 65 38 79 1 66 21 53 1 67 21 26 1 68 21 52 1 69 30 4 2 70 72 33 1 71 13 14 1 72 13 41 1 73 13 2 1 74 7 28 ar 75 33 69 1 76 33 70 1 77 14 3 1 78 14 42 1 79 28 64 1 80 26 62 1 81 26 61 1 82 50 3 1 83 2 49 1