@MOLECULE s-{(9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-[(3as,4s,7as)-7a-methyl-1,5-dioxooctahydro-1h-inden-4-yl]propanethioate 64 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -7.8051 0.1784 -0.6796 C.2 1 UNL1 -0.2345 2 C -11.8053 -1.6035 -0.1602 C.2 1 UNL1 -0.6410 3 C -11.7562 -0.2119 -0.7358 C.2 1 UNL1 0.5910 4 C -9.1938 0.2880 -0.7804 C.1 1 UNL1 0.0787 5 C -10.4107 0.2375 -0.8276 C.1 1 UNL1 -0.2340 6 O -12.7590 0.3740 -1.0576 O.2 1 UNL1 -0.4453 7 C -10.5342 -2.0948 0.1428 C.1 1 UNL1 0.0690 8 C -9.3324 -2.2110 0.2917 C.1 1 UNL1 -0.2099 9 C -7.9151 -2.1766 0.4277 C.2 1 UNL1 0.5525 10 C -7.2453 -0.8799 0.1313 C.3 1 UNL1 -0.3541 11 O -7.2669 -3.1327 0.7968 O.2 1 UNL1 -0.4390 12 C -12.9561 -2.2514 0.0211 C.2 1 UNL1 0.5914 13 C -6.0302 -0.7646 0.6833 C.3 1 UNL1 0.4689 14 C -4.9163 -0.6842 1.2585 C.1 1 UNL1 -0.5660 15 C -3.7760 -0.6068 1.8799 C.1 1 UNL1 0.7194 16 O -2.7864 -0.6049 2.4743 O.3 1 UNL1 -0.2403 17 C 6.8651 -0.1968 -1.6323 C.2 2 UNL2 0.5195 18 O 7.0336 -0.5025 -2.7694 O.2 2 UNL2 -0.3222 19 C 6.8422 1.2582 -1.0968 C.2 2 UNL2 0.5811 20 C 4.8220 0.5850 2.8007 C.1 2 UNL2 -0.6912 21 C 4.9352 1.5811 2.0295 C.3 2 UNL2 0.7008 22 O 7.8268 1.9156 -0.9462 O.2 2 UNL2 -0.4210 23 N -2.9765 1.0261 -1.6632 N.am 1 UNL1 -0.5929 24 C -1.8812 0.4221 -1.0446 C.2 1 UNL1 0.7836 25 O -2.0580 -0.1856 0.0070 O.2 1 UNL1 -0.6276 26 C 0.4283 0.8159 -2.2235 C.1 1 UNL1 0.3932 27 C -0.6529 0.6056 -1.6898 C.1 1 UNL1 -0.3596 28 N 1.5015 1.0783 -2.9241 N.2 1 UNL1 -0.4551 29 O 3.8816 0.9145 -2.9051 O.2 1 UNL1 -0.1978 30 C 2.7366 0.9253 -2.7288 C.1 1 UNL1 0.6771 31 C -0.4980 -0.9795 1.3791 C.3 3 UNL3 0.6904 32 C -2.4001 3.4651 1.3942 C.1 1 UNL1 0.3742 33 C -1.4307 3.5446 0.5823 C.1 1 UNL1 -0.9571 34 C -0.4173 3.5816 -0.2377 C.3 1 UNL1 0.6126 35 C -4.1343 2.8968 2.6721 C.2 2 UNL2 0.5118 36 O -4.0946 1.7621 2.4823 O.2 2 UNL2 -0.5584 37 O 0.1956 -0.0549 1.4052 O.3 3 UNL3 -0.3548 38 O 2.5884 0.0493 0.9758 O.3 3 UNL3 -0.1610 39 O 4.3686 -1.4083 4.1418 O.3 2 UNL2 -0.2454 40 O 1.7205 1.4009 2.6894 O.3 3 UNL3 -0.1834 41 O 1.0094 1.9131 0.1480 O.2 3 UNL3 -0.2475 42 O 2.6177 -1.1118 -1.3550 O.2 3 UNL3 -0.2563 43 O 4.2100 -1.7008 0.6252 O.2 3 UNL3 -0.3044 44 P 1.4251 1.1390 1.2977 P.3 3 UNL3 0.3923 45 P 3.1407 -0.9766 -0.0230 P.3 3 UNL3 0.4106 46 C 4.5811 -0.4778 3.4927 C.1 2 UNL2 0.7131 47 O 5.0973 2.5668 1.3739 O.3 2 UNL2 -0.2016 48 O 3.4102 2.4465 -0.5323 O.2 2 UNL2 -0.1594 49 O 5.5641 1.5307 -0.8807 O.3 2 UNL2 -0.3983 50 P 4.7864 2.8599 -0.3849 P.3 2 UNL2 0.4013 51 O 5.5479 4.0786 -0.4316 O.3 2 UNL2 -0.1807 52 N 6.6878 -1.1561 -0.5860 N.ar 2 UNL2 -0.5825 53 C 6.2347 -2.5069 -0.8031 C.ar 2 UNL2 0.3352 54 C 6.7896 -0.8600 0.7849 C.ar 2 UNL2 0.5114 55 C 6.1917 -3.0460 0.6539 C.ar 2 UNL2 0.2108 56 N 5.9319 -2.9633 -1.9538 N.pl3 2 UNL2 -0.2904 57 N 6.5389 -2.1161 1.4861 N.ar 2 UNL2 -0.4505 58 C 5.8066 -4.3708 0.9713 C.1 2 UNL2 0.0597 59 C 5.4315 -4.1880 -2.2211 C.1 2 UNL2 0.2107 60 N 4.9928 -5.1916 -2.6071 N.1 2 UNL2 -0.1894 61 N 5.4810 -5.4459 1.2434 N.1 2 UNL2 -0.0995 62 C -4.2016 1.0123 -1.4997 C.1 1 UNL1 0.5938 63 C -5.4665 1.1216 -1.5043 C.1 1 UNL1 -0.8603 64 S -6.9811 1.2609 -1.5633 S.3 1 UNL1 0.9584 @BOND 1 28 30 2 2 28 26 1 3 29 30 2 4 18 17 2 5 60 59 3 6 26 27 3 7 59 56 1 8 56 53 1 9 27 24 1 10 23 62 1 11 23 24 am 12 17 19 1 13 17 52 am 14 64 63 1 15 64 1 2 16 63 62 3 17 42 45 2 18 19 22 2 19 19 49 1 20 6 3 2 21 24 25 2 22 49 50 1 23 5 4 3 24 5 3 1 25 53 52 ar 26 53 55 ar 27 4 1 1 28 3 2 1 29 1 10 1 30 52 54 ar 31 48 50 2 32 51 50 1 33 50 47 1 34 34 33 1 35 2 12 2 36 2 7 1 37 45 43 2 38 45 38 1 39 10 9 1 40 10 13 1 41 7 8 3 42 41 44 2 43 8 9 1 44 9 11 2 45 33 32 3 46 55 58 1 47 55 57 ar 48 13 14 1 49 54 57 ar 50 58 61 3 51 38 44 1 52 14 15 3 53 44 37 1 54 44 40 1 55 47 21 1 56 31 37 1 57 15 16 1 58 21 20 1 59 36 35 2 60 20 46 3 61 46 39 1