@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} 2-methyl-2-propenethioate 53 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -9.1582 1.5877 0.4628 S.3 1 UNL1 0.1604 2 P 5.7373 2.3075 -0.7700 P.3 1 UNL1 0.3961 3 P 4.2823 0.0055 2.7956 P.3 1 UNL1 0.3684 4 P 3.7104 -1.4224 0.1112 P.3 1 UNL1 0.3566 5 O 1.4602 2.1148 0.3006 O.2 1 UNL1 -0.1402 6 O 4.3721 2.8020 -1.6797 O.3 1 UNL1 -0.2028 7 O 1.7116 3.1152 -3.0856 O.2 1 UNL1 -0.2295 8 O 3.5207 1.3924 2.2065 O.2 1 UNL1 -0.2797 9 O 6.0633 1.0118 -1.3636 O.2 1 UNL1 -0.3519 10 O 6.5143 3.5078 -0.6076 O.3 1 UNL1 -0.1643 11 O 3.7446 -0.9970 1.5775 O.3 1 UNL1 -0.2200 12 O 5.3535 -1.2487 -0.2496 O.3 1 UNL1 -0.3824 13 O 5.0929 1.9509 0.7240 O.2 1 UNL1 -0.3321 14 O 3.2924 -0.4493 3.7502 O.3 1 UNL1 -0.1072 15 O 4.7363 -6.0942 -0.9536 O.2 1 UNL1 -0.4267 16 O 5.7168 0.1540 2.7515 O.2 1 UNL1 -0.2552 17 O 2.9941 -0.7816 -0.9741 O.2 1 UNL1 -0.2665 18 O 3.6783 -3.0557 0.1778 O.3 1 UNL1 -0.0294 19 O -1.7952 -5.1292 -0.7667 O.2 1 UNL1 -0.3817 20 O -4.8588 0.3344 -2.3383 O.3 1 UNL1 -0.4168 21 O -10.4456 0.0508 2.2452 O.2 1 UNL1 -0.2916 22 N -0.3839 2.1872 -1.1243 N.2 1 UNL1 -0.4450 23 N -3.5325 1.8102 -1.1996 N.3 1 UNL1 -0.4979 24 N -0.9473 0.5725 0.4641 N.pl3 1 UNL1 -0.3659 25 N -2.3576 -0.9259 1.8902 N.1 1 UNL1 -0.2233 26 N -3.1958 3.9571 1.4742 N.1 1 UNL1 -0.1112 27 N -1.7391 -2.9353 -1.4061 N.am 1 UNL1 -0.5308 28 N -5.9756 -0.7366 -0.6435 N.pl3 1 UNL1 -0.3445 29 C 3.1973 2.6364 -1.1783 C.3 1 UNL1 0.2514 30 C 1.9147 2.7759 -1.9688 C.2 1 UNL1 0.3657 31 C 2.8394 2.2867 0.1061 C.2 1 UNL1 -0.2631 32 C 0.8737 2.3293 -0.9198 C.2 1 UNL1 0.3277 33 C 3.8242 1.8699 1.0502 C.2 1 UNL1 0.6814 34 C -1.2874 1.5954 -0.2519 C.2 1 UNL1 0.3739 35 C -4.1412 1.4367 -2.3176 C.3 1 UNL1 0.5659 36 C -2.6868 2.1875 -0.3503 C.3 1 UNL1 0.2865 37 C 1.3994 -3.8488 -0.2955 C.1 1 UNL1 -0.1230 38 C 3.8021 -5.5043 -1.2336 C.2 1 UNL1 0.4223 39 C 6.4089 -0.7465 -0.2554 C.3 1 UNL1 0.7436 40 C -2.9729 3.1687 0.6605 C.1 1 UNL1 0.0343 41 C 2.7750 -3.8792 0.0041 C.3 1 UNL1 0.3043 42 C 0.2177 -3.9483 -0.5562 C.1 1 UNL1 -0.0532 43 C -1.7739 -0.1822 1.2143 C.1 1 UNL1 0.2170 44 C -1.1743 -4.1014 -0.8668 C.2 1 UNL1 0.6482 45 C -2.8122 -2.3411 -1.3554 C.1 1 UNL1 0.5398 46 C -3.8007 -1.5349 -1.3912 C.1 1 UNL1 -0.5452 47 C -4.8153 -0.7067 -1.4402 C.3 1 UNL1 0.5977 48 C -6.8250 0.3415 -0.6031 C.1 1 UNL1 0.0334 49 C -7.7730 1.0377 -0.2754 C.1 1 UNL1 -0.2093 50 C -9.4977 0.0586 1.5258 C.2 1 UNL1 0.4144 51 C -7.5225 -1.5178 0.8678 C.1 1 UNL1 -0.1462 52 C -8.5010 -0.9280 1.2922 C.1 1 UNL1 -0.1456 53 C -6.3014 -1.8410 0.1447 C.3 1 UNL1 0.3936 @BOND 1 7 30 2 2 20 35 1 3 20 47 1 4 35 23 1 5 30 29 1 6 30 32 1 7 6 29 1 8 6 2 1 9 47 46 1 10 47 28 1 11 27 45 1 12 27 44 am 13 46 45 3 14 9 2 2 15 38 15 2 16 23 36 1 17 29 31 1 18 22 32 2 19 22 34 2 20 17 4 2 21 32 5 1 22 44 19 2 23 44 42 1 24 2 10 1 25 2 13 1 26 28 48 1 27 28 53 1 28 48 49 3 29 42 37 3 30 36 34 1 31 36 40 1 32 37 41 1 33 49 1 1 34 39 12 1 35 34 24 1 36 12 4 1 37 41 18 1 38 31 5 1 39 31 33 2 40 4 18 1 41 4 11 1 42 53 51 1 43 1 50 1 44 24 43 1 45 40 26 3 46 13 33 1 47 51 52 3 48 33 8 1 49 43 25 3 50 52 50 1 51 50 21 2 52 11 3 1 53 8 3 1 54 16 3 2 55 3 14 1