@MOLECULE [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (15r)-1-(5-bromo-1h-indol-3-yl)-15-hydroxy-16,16-dimethyl-4,10,14-trioxo-6-thia-3,9,13-triazaheptadecan-17-yl dihydrogen diphosphate 64 71 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR 18.3993 -2.0907 -0.4754 Br 1 UNL1 0.0588 2 S 7.4309 0.1004 0.7030 S.3 1 UNL1 1.2553 3 P -10.1637 -3.6742 2.3842 P.3 1 UNL1 0.3743 4 P -7.8534 -3.0569 -1.4129 P.3 1 UNL1 0.4108 5 P -5.2884 -1.7871 -2.1344 P.3 1 UNL1 0.3604 6 O -9.9619 0.3920 0.5474 O.2 1 UNL1 -0.0055 7 O -10.9244 -2.1776 2.8500 O.2 1 UNL1 -0.2152 8 O -12.0194 0.6042 3.4175 O.2 1 UNL1 -0.2989 9 O -8.6086 -1.8196 -0.6706 O.3 1 UNL1 -0.2262 10 O -9.0862 -3.7950 3.3331 O.3 1 UNL1 -0.1854 11 O -11.2703 -4.4620 1.9070 O.2 1 UNL1 -0.1686 12 O -6.8306 -2.1860 -2.2548 O.3 1 UNL1 -0.1301 13 O -9.3709 -3.2018 0.9443 O.3 1 UNL1 -0.3079 14 O -4.8753 -2.5761 -0.7687 O.3 1 UNL1 -0.4570 15 O -8.6711 -4.0417 -2.0619 O.2 1 UNL1 -0.1286 16 O -6.9046 -3.5974 -0.2169 O.3 1 UNL1 -0.3900 17 O -0.4350 0.2493 -3.3731 O.2 1 UNL1 -0.3813 18 O -4.8370 -0.1481 -1.6077 O.3 1 UNL1 -0.1866 19 O -3.8305 -2.0604 -3.0629 O.2 1 UNL1 -0.1508 20 O -1.9323 3.0030 -2.4925 O.2 1 UNL1 -0.3478 21 O 3.4940 4.1256 0.5393 O.2 1 UNL1 -0.4007 22 O 10.3109 -2.1225 -0.2006 O.2 1 UNL1 -0.4297 23 N -10.8778 2.4162 1.2146 N.ar 1 UNL1 -0.2636 24 N -11.6356 4.5851 1.5121 N.ar 1 UNL1 -0.3430 25 N -9.3821 2.8450 -0.7491 N.ar 1 UNL1 -0.3030 26 N -9.3562 5.1911 -1.4581 N.ar 1 UNL1 -0.3110 27 N -10.6182 6.8714 -0.3923 N.pl3 1 UNL1 -0.0521 28 N -0.4826 2.0824 -0.9883 N.am 1 UNL1 -0.3611 29 N 4.0251 1.9732 0.0370 N.am 1 UNL1 -0.5844 30 N 15.7882 2.9532 1.9678 N.ar 1 UNL1 -0.3387 31 N 10.8411 -0.0861 0.7215 N.am 1 UNL1 -0.4748 32 C -10.7350 -1.1109 2.1866 C.2 1 UNL1 0.3174 33 C -11.3045 0.2552 2.5217 C.2 1 UNL1 0.3423 34 C -9.9802 -0.9312 1.0247 C.2 1 UNL1 -0.3644 35 C -10.7411 1.0732 1.4346 C.3 1 UNL1 0.0354 36 C -9.3134 -2.0245 0.4341 C.3 1 UNL1 0.6536 37 C -10.2543 3.1954 0.2174 C.ar 1 UNL1 0.1529 38 C -11.6648 3.3426 1.9059 C.ar 1 UNL1 0.4480 39 C -10.7455 4.5689 0.4227 C.ar 1 UNL1 -0.0056 40 C -2.6167 -0.0565 -2.5565 C.2 1 UNL1 -0.6011 41 C -10.2792 5.6051 -0.4461 C.ar 1 UNL1 0.2084 42 C -1.3872 0.6424 -2.7550 C.2 1 UNL1 0.4746 43 C -5.6552 -3.3207 -0.0004 C.3 1 UNL1 0.5963 44 C -3.7416 0.3457 -1.8354 C.3 1 UNL1 0.4606 45 C -2.8633 -1.3255 -3.1165 C.2 1 UNL1 0.4537 46 C -9.0619 3.9410 -1.4593 C.ar 1 UNL1 0.3026 47 C -1.3037 2.0534 -2.1277 C.2 1 UNL1 0.4799 48 C 0.6922 2.4307 -0.7502 C.1 1 UNL1 0.2967 49 C 1.8487 2.7215 -0.3568 C.1 1 UNL1 -0.2076 50 C 3.1366 3.0571 0.1111 C.2 1 UNL1 0.7029 51 C 14.3421 1.1647 1.3125 C.ar 1 UNL1 0.1196 52 C 13.2103 0.5848 1.0556 C.1 1 UNL1 -0.3125 53 C 15.7196 0.7434 1.0219 C.ar 1 UNL1 -0.1662 54 C 16.5886 1.9019 1.4188 C.ar 1 UNL1 0.1565 55 C 5.1369 1.5617 0.3061 C.1 1 UNL1 0.6228 56 C 12.0315 0.1181 0.8289 C.1 1 UNL1 0.4063 57 C 14.5944 2.5045 1.8997 C.ar 1 UNL1 0.2313 58 C 16.3360 -0.3407 0.5056 C.ar 1 UNL1 0.0877 59 C 6.2226 0.9073 0.4834 C.1 1 UNL1 -0.8783 60 C 17.8949 1.6722 1.1654 C.ar 1 UNL1 -0.0468 61 C 17.6910 -0.5420 0.2662 C.ar 1 UNL1 -0.0941 62 C 18.3878 0.5757 0.6518 C.ar 1 UNL1 0.0209 63 C 8.6208 -0.5393 0.3529 C.1 1 UNL1 -0.6239 64 C 9.9084 -1.0681 0.2107 C.2 1 UNL1 0.7125 @BOND 1 17 42 2 2 45 19 1 3 45 40 2 4 19 5 1 5 42 40 1 6 42 47 1 7 40 44 1 8 20 47 2 9 12 5 1 10 12 4 1 11 5 18 1 12 5 14 1 13 47 28 am 14 15 4 2 15 44 18 1 16 46 26 ar 17 46 25 ar 18 26 41 ar 19 4 9 1 20 4 16 1 21 28 48 1 22 14 43 1 23 48 49 3 24 25 37 ar 25 9 36 1 26 1 61 1 27 41 27 1 28 41 39 ar 29 49 50 1 30 16 43 1 31 22 64 2 32 29 50 am 33 29 55 1 34 50 21 2 35 64 63 1 36 64 31 am 37 37 39 ar 38 37 23 ar 39 61 58 ar 40 61 62 ar 41 55 59 3 42 63 2 3 43 39 24 ar 44 36 13 1 45 36 34 1 46 59 2 1 47 58 53 ar 48 6 34 1 49 6 35 1 50 62 60 ar 51 31 56 1 52 56 52 3 53 13 3 1 54 53 51 ar 55 53 54 ar 56 34 32 2 57 52 51 1 58 60 54 ar 59 23 35 1 60 23 38 ar 61 51 57 ar 62 54 30 ar 63 35 33 1 64 24 38 ar 65 57 30 ar 66 11 3 2 67 32 33 1 68 32 7 1 69 3 7 1 70 3 10 1 71 33 8 2