@MOLECULE (5s)-5'-o-(5-amino-5-deoxy-beta-d-ribofuranosyl)-5'-c-{(2s)-5-[(4-butylphenyl)carbamoyl]-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1h-1,4-diazepin-2-yl}uridine 93 97 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.2933 -1.5280 -0.9987 O.3 1 UNL1 -0.4210 2 O -3.0545 0.6068 -0.4940 O.3 1 UNL1 -0.4579 3 O -4.3241 2.5531 -0.6049 O.3 1 UNL1 -0.4103 4 O -3.2522 -1.4100 -3.9204 O.3 1 UNL1 -0.5133 5 O -2.4674 -3.6926 -2.9395 O.3 1 UNL1 -0.5457 6 O -6.4613 0.1553 -0.3561 O.3 1 UNL1 -0.5260 7 O -6.8162 2.0380 1.3793 O.3 1 UNL1 -0.5507 8 O 0.1307 1.0600 -3.0561 O.2 1 UNL1 -0.5265 9 O -3.2481 -4.8664 0.2218 O.2 1 UNL1 -0.5400 10 O 4.2793 2.7734 -0.1037 O.2 1 UNL1 -0.4725 11 O -4.7589 -2.7705 3.9485 O.2 1 UNL1 -0.4795 12 N -0.9754 2.4789 -0.1959 N.3 1 UNL1 -0.3884 13 N -2.6470 -2.6844 0.5222 N.ar 1 UNL1 -0.5012 14 N 1.6615 1.4973 -1.4742 N.am 1 UNL1 -0.4347 15 N -3.7242 3.9159 2.8031 N.3 1 UNL1 -0.6366 16 N -3.9850 -3.8404 2.1307 N.ar 1 UNL1 -0.6197 17 N 4.0019 0.5582 0.4224 N.am 1 UNL1 -0.5542 18 C -1.8685 -0.7423 -2.0532 C.3 1 UNL1 0.0018 19 C -2.0698 0.6837 -1.5068 C.3 1 UNL1 0.1120 20 C -3.1546 -1.4470 -2.5325 C.3 1 UNL1 0.1020 21 C -3.0354 -2.8775 -1.9455 C.3 1 UNL1 0.0375 22 C -0.7562 1.1700 -0.8210 C.3 1 UNL1 -0.0590 23 C -1.9825 -2.7300 -0.8090 C.3 1 UNL1 0.2738 24 C -4.3143 1.1653 -0.7995 C.3 1 UNL1 0.2703 25 C -5.2654 0.5348 0.2541 C.3 1 UNL1 0.0390 26 C -5.4601 1.6616 1.3008 C.3 1 UNL1 0.0397 27 C -4.7196 2.8852 0.7220 C.3 1 UNL1 0.0454 28 C 0.3549 1.2366 -1.8756 C.2 1 UNL1 0.5356 29 C -0.1051 2.6627 0.9765 C.3 1 UNL1 -0.1066 30 C -3.4566 3.2438 1.5244 C.3 1 UNL1 -0.1495 31 C -0.8917 3.6015 -1.1513 C.3 1 UNL1 -0.2817 32 C 1.3488 2.3559 0.8484 C.2 1 UNL1 -0.2611 33 C -3.2971 -3.8772 0.9266 C.ar 1 UNL1 0.7006 34 C -2.6274 -1.5631 1.3248 C.ar 1 UNL1 0.2103 35 C 2.0598 1.8941 -0.1914 C.2 1 UNL1 0.0619 36 C 2.6862 1.5918 -2.5338 C.3 1 UNL1 -0.2485 37 C -3.3028 -1.5401 2.5039 C.ar 1 UNL1 -0.4793 38 C 3.5636 1.8100 0.0276 C.2 1 UNL1 0.5596 39 C -4.0654 -2.6793 2.9644 C.ar 1 UNL1 0.6262 40 C 5.3530 0.2314 0.7040 C.ar 1 UNL1 0.1923 41 C 6.3356 1.2020 0.9295 C.ar 1 UNL1 -0.1945 42 C 5.6773 -1.1342 0.7697 C.ar 1 UNL1 -0.2336 43 C 7.9714 -0.5518 1.2679 C.ar 1 UNL1 -0.0204 44 C 7.6383 0.8023 1.2091 C.ar 1 UNL1 -0.1353 45 C 6.9834 -1.5149 1.0501 C.ar 1 UNL1 -0.1314 46 C 9.3847 -0.9689 1.5288 C.3 1 UNL1 -0.2862 47 C 10.1565 -1.0093 0.1993 C.3 1 UNL1 -0.2598 48 C 11.6169 -1.4121 0.4289 C.3 1 UNL1 -0.2519 49 C 12.3752 -1.4643 -0.8973 C.3 1 UNL1 -0.4392 50 H -1.1000 -0.7512 -2.8674 H 1 UNL1 0.1878 51 H -2.3710 1.3792 -2.3221 H 1 UNL1 0.1610 52 H -4.0916 -0.9503 -2.1986 H 1 UNL1 0.1649 53 H -4.0067 -3.2924 -1.6158 H 1 UNL1 0.1574 54 H -0.4785 0.4180 -0.0313 H 1 UNL1 0.1815 55 H -1.2049 -3.5342 -0.8054 H 1 UNL1 0.1730 56 H -4.5966 1.0249 -1.8605 H 1 UNL1 0.1490 57 H -4.8743 -0.4099 0.6856 H 1 UNL1 0.1708 58 H -5.1084 1.3668 2.3086 H 1 UNL1 0.1387 59 H -5.4000 3.7545 0.5874 H 1 UNL1 0.1568 60 H -2.6415 -2.0657 -4.3360 H 1 UNL1 0.3403 61 H -0.5382 2.0318 1.7998 H 1 UNL1 0.1638 62 H -0.2272 3.7189 1.3335 H 1 UNL1 0.1697 63 H -2.6158 -4.6410 -2.7192 H 1 UNL1 0.3440 64 H -2.8024 3.8924 0.8966 H 1 UNL1 0.1711 65 H -2.8501 2.3287 1.7147 H 1 UNL1 0.1693 66 H -1.5130 3.3850 -2.0381 H 1 UNL1 0.1602 67 H 0.1291 3.8414 -1.4876 H 1 UNL1 0.1353 68 H -1.3180 4.5016 -0.6752 H 1 UNL1 0.1527 69 H 1.8877 2.5688 1.7840 H 1 UNL1 0.1783 70 H -2.0461 -0.6991 0.9531 H 1 UNL1 0.2090 71 H -7.0184 0.9466 -0.5610 H 1 UNL1 0.3366 72 H -7.3505 1.3055 1.7598 H 1 UNL1 0.3319 73 H 2.2297 1.4950 -3.5400 H 1 UNL1 0.1877 74 H 3.2084 2.5654 -2.5004 H 1 UNL1 0.1639 75 H 3.4265 0.7808 -2.4243 H 1 UNL1 0.1549 76 H -4.3856 3.4077 3.3672 H 1 UNL1 0.2474 77 H -4.0681 4.8534 2.6756 H 1 UNL1 0.2471 78 H -4.4721 -4.6899 2.4260 H 1 UNL1 0.3461 79 H -3.2925 -0.6726 3.1582 H 1 UNL1 0.2019 80 H 3.3307 -0.2047 0.4550 H 1 UNL1 0.3206 81 H 6.0972 2.2666 0.8848 H 1 UNL1 0.1935 82 H 4.9179 -1.8916 0.5961 H 1 UNL1 0.1557 83 H 8.4065 1.5566 1.3797 H 1 UNL1 0.1568 84 H 7.2399 -2.5724 1.0941 H 1 UNL1 0.1539 85 H 9.8796 -0.2737 2.2362 H 1 UNL1 0.1494 86 H 9.4247 -1.9605 2.0215 H 1 UNL1 0.1469 87 H 9.6688 -1.7171 -0.4975 H 1 UNL1 0.1411 88 H 10.1046 -0.0210 -0.2960 H 1 UNL1 0.1430 89 H 12.1057 -0.6964 1.1171 H 1 UNL1 0.1342 90 H 11.6662 -2.3964 0.9314 H 1 UNL1 0.1336 91 H 11.9332 -2.1960 -1.5829 H 1 UNL1 0.1433 92 H 13.4227 -1.7464 -0.7465 H 1 UNL1 0.1400 93 H 12.3657 -0.4920 -1.4028 H 1 UNL1 0.1440 @BOND 1 60 4 1 2 4 20 1 3 73 36 1 4 8 28 2 5 5 63 1 6 5 21 1 7 50 18 1 8 36 74 1 9 36 75 1 10 36 14 1 11 20 52 1 12 20 18 1 13 20 21 1 14 51 19 1 15 18 19 1 16 18 1 1 17 66 31 1 18 21 53 1 19 21 23 1 20 28 14 am 21 28 22 1 22 56 24 1 23 91 49 1 24 19 22 1 25 19 2 1 26 67 31 1 27 14 35 1 28 93 49 1 29 31 68 1 30 31 12 1 31 1 23 1 32 49 92 1 33 49 48 1 34 22 12 1 35 22 54 1 36 23 55 1 37 23 13 1 38 24 3 1 39 24 2 1 40 24 25 1 41 3 27 1 42 71 6 1 43 87 47 1 44 6 25 1 45 88 47 1 46 12 29 1 47 35 38 1 48 35 32 2 49 10 38 2 50 38 17 am 51 47 48 1 52 47 46 1 53 9 33 2 54 25 57 1 55 25 26 1 56 17 80 1 57 17 40 1 58 48 90 1 59 48 89 1 60 13 33 ar 61 13 34 ar 62 59 27 1 63 82 42 1 64 40 42 ar 65 40 41 ar 66 27 26 1 67 27 30 1 68 42 45 ar 69 32 29 1 70 32 69 1 71 81 41 1 72 64 30 1 73 33 16 ar 74 41 44 ar 75 70 34 1 76 29 62 1 77 29 61 1 78 45 84 1 79 45 43 ar 80 44 43 ar 81 44 83 1 82 43 46 1 83 26 7 1 84 26 58 1 85 34 37 ar 86 7 72 1 87 30 65 1 88 30 15 1 89 46 86 1 90 46 85 1 91 16 78 1 92 16 39 ar 93 37 39 ar 94 37 79 1 95 77 15 1 96 15 76 1 97 39 11 2