@MOLECULE [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (18r)-18-hydroxy-1-(1h-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yl dihydrogen diphosphate 66 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 9.4849 2.1985 -0.0522 S.3 1 UNL1 0.8592 2 P -10.0147 -4.7152 -1.6787 P.3 2 UNL2 0.3670 3 P -8.6241 0.1979 -2.5902 P.3 2 UNL2 0.3419 4 P -7.6034 0.8217 0.2135 P.3 2 UNL2 0.2778 5 O -10.1806 -0.8888 0.5824 O.2 2 UNL2 0.1956 6 O -10.1059 -4.4407 0.0903 O.2 2 UNL2 -0.2130 7 O -10.5226 -3.4384 2.9836 O.2 2 UNL2 -0.1965 8 O -9.8123 -0.9487 -2.2588 O.3 2 UNL2 -0.3370 9 O -8.7280 -5.3543 -1.7826 O.3 2 UNL2 -0.1627 10 O -11.3971 -5.0059 -1.9693 O.2 2 UNL2 -0.1941 11 O -8.4527 0.8543 -1.1137 O.3 2 UNL2 -0.2145 12 O -9.7524 -3.1610 -2.2470 O.3 2 UNL2 -0.3322 13 O -6.2023 0.0724 -0.4910 O.3 2 UNL2 -0.3254 14 O -9.4972 1.1351 -3.2612 O.2 2 UNL2 -0.0926 15 O -7.4118 -0.5378 -2.9523 O.3 2 UNL2 -0.3457 16 O -0.5063 -0.0278 -2.4926 O.2 1 UNL1 -0.4330 17 O -7.9813 -0.1728 1.2253 O.3 2 UNL2 -0.4387 18 O -7.1715 2.1851 0.5085 O.2 2 UNL2 -0.2485 19 O -0.2245 2.4722 2.3320 O.2 1 UNL1 -0.2376 20 O 4.5986 2.1963 -2.6516 O.2 1 UNL1 -0.4263 21 O 15.9241 -1.6529 -1.7000 O.3 1 UNL1 -0.2500 22 N -10.1834 -0.4059 2.8482 N.ar 2 UNL2 -0.5029 23 N -9.4544 0.4437 4.8405 N.ar 2 UNL2 -0.4909 24 N -10.4353 1.6054 1.5901 N.pl3 2 UNL2 -0.2051 25 N -10.1651 4.0355 1.0028 N.1 2 UNL2 -0.1192 26 N -8.7036 3.8233 4.6566 N.1 2 UNL2 -0.0366 27 N 0.9101 1.8639 0.3147 N.2 1 UNL1 -0.4141 28 N 5.5266 2.1802 -0.5696 N.am 1 UNL1 -0.6105 29 N 23.9600 -4.2483 4.0007 N.1 3 UNL3 -0.4808 30 N 15.9444 2.0994 -1.8699 N.1 3 UNL3 -0.2145 31 C -10.1727 -3.2578 0.5166 C.2 2 UNL2 0.3223 32 C -10.3178 -2.8601 1.9767 C.2 2 UNL2 0.3445 33 C -10.1288 -2.0715 -0.1944 C.2 2 UNL2 -0.4302 34 C -10.2262 -1.2897 1.8325 C.3 2 UNL2 0.2874 35 C -9.8633 -2.0290 -1.6032 C.3 2 UNL2 0.7177 36 C -10.0421 1.0354 2.6566 C.ar 2 UNL2 0.2694 37 C -9.8341 -0.7894 4.2198 C.ar 2 UNL2 0.6147 38 C -9.4799 1.4544 4.0246 C.ar 2 UNL2 0.2845 39 C -6.6477 4.4521 -0.8095 C.1 2 UNL2 -0.9937 40 C -9.0706 2.7726 4.3429 C.1 2 UNL2 0.0355 41 C -1.2595 0.4716 -1.7978 C.2 1 UNL1 0.4329 42 C -5.7719 -0.4584 -1.4305 C.3 2 UNL2 0.6443 43 C -10.2893 2.9274 1.3233 C.1 2 UNL2 0.2025 44 C -5.5832 5.0824 -0.5011 C.1 2 UNL2 0.3953 45 C -7.7329 3.7952 -1.0959 C.3 2 UNL2 0.5790 46 C 0.4487 2.2463 1.4098 C.1 1 UNL1 0.5851 47 C 2.1127 1.9987 -0.2223 C.1 1 UNL1 0.1886 48 C 3.1898 2.0860 -0.7825 C.1 1 UNL1 -0.1784 49 C 4.4436 2.1577 -1.4542 C.2 1 UNL1 0.6954 50 C 19.4213 0.8330 -1.3112 C.1 3 UNL3 0.1113 51 C 18.3103 1.2582 -1.5854 C.1 3 UNL3 -0.1075 52 C 20.5625 0.3026 -0.8198 C.1 3 UNL3 -0.0786 53 C 17.0383 1.7206 -1.7679 C.1 3 UNL3 0.1681 54 C 6.7585 2.1369 -0.6267 C.1 1 UNL1 0.6057 55 C 12.6141 -0.0061 -1.4140 C.3 1 UNL1 0.3910 56 C 11.5352 0.6315 -1.1160 C.1 1 UNL1 -0.2362 57 C 23.6950 -3.2962 3.1434 C.1 3 UNL3 0.1925 58 C 13.7097 -0.6193 -1.6111 C.1 1 UNL1 -0.5442 59 C 24.1329 -5.1927 4.7113 C.1 3 UNL3 0.4170 60 C 8.0125 2.1116 -0.4225 C.1 1 UNL1 -0.8663 61 C 10.5184 1.2870 -0.7290 C.1 1 UNL1 -0.1465 62 C 14.8664 -1.1751 -1.7158 C.1 1 UNL1 0.5853 63 C 21.5003 -0.1873 -0.2059 C.1 3 UNL3 0.0902 64 C 23.4213 -2.4482 2.3070 C.1 3 UNL3 -0.1153 65 C 22.3546 -0.8676 0.5891 C.1 3 UNL3 -0.0590 66 C 22.9365 -1.5784 1.3968 C.1 3 UNL3 0.0766 @BOND 1 14 3 2 2 15 3 1 3 20 49 2 4 3 8 1 5 3 11 1 6 16 41 2 7 8 35 1 8 12 2 1 9 12 35 1 10 10 2 2 11 30 53 3 12 9 2 1 13 53 51 1 14 62 21 1 15 62 58 3 16 2 6 1 17 58 55 1 18 35 33 1 19 51 50 3 20 49 48 1 21 49 28 am 22 42 13 1 23 55 56 1 24 50 52 1 25 56 61 3 26 11 4 1 27 45 39 1 28 52 63 3 29 39 44 3 30 48 47 3 31 61 1 1 32 54 28 1 33 54 60 3 34 13 4 1 35 60 1 1 36 47 27 1 37 63 65 1 38 33 31 2 39 33 5 1 40 6 31 1 41 4 18 2 42 4 17 1 43 27 46 2 44 31 32 1 45 5 34 1 46 65 66 3 47 25 43 3 48 43 24 1 49 66 64 1 50 46 19 2 51 24 36 1 52 34 32 1 53 34 22 1 54 32 7 2 55 64 57 3 56 36 22 ar 57 36 38 ar 58 22 37 ar 59 57 29 1 60 29 59 3 61 38 40 1 62 38 23 ar 63 37 23 ar 64 40 26 3