@MOLECULE s-{(9r)-1-[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(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} (2e)-2-butenethioate 55 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -11.7935 2.3736 -0.7678 O.2 1 UNL1 -0.2708 2 C -11.1411 2.2596 0.1862 C.1 1 UNL1 0.4693 3 C -10.4030 2.1411 1.2724 C.2 1 UNL1 -0.3962 4 C -10.7597 1.2129 2.3231 C.2 1 UNL1 -0.5889 5 C -9.9719 0.9219 3.3356 C.2 1 UNL1 0.3829 6 S -9.5866 4.7643 -2.1693 S.3 2 UNL2 0.2466 7 C -8.2778 4.1727 -1.7430 C.1 2 UNL2 -0.3200 8 C -7.1401 3.6743 -1.3874 C.1 2 UNL2 0.2587 9 N -6.0277 3.1987 -1.2040 N.am 2 UNL2 -0.3945 10 C -5.3097 2.7473 -0.0646 C.2 2 UNL2 0.6409 11 O -4.8000 3.5522 0.6750 O.2 2 UNL2 -0.3969 12 C -5.1689 1.3370 -0.0030 C.1 2 UNL2 -0.2530 13 C -5.0447 0.1295 0.0676 C.1 2 UNL2 0.2142 14 N -4.8740 -1.1988 0.2588 N.am 2 UNL2 -0.2647 15 C -6.0238 -2.0899 0.1222 C.2 2 UNL2 0.6207 16 O -7.1214 -1.6021 0.0757 O.2 2 UNL2 -0.3931 17 C -5.6158 -3.4382 0.2156 C.1 2 UNL2 -0.2592 18 O -1.7522 -5.4222 1.2267 O.2 2 UNL2 -0.4757 19 C -4.0422 -5.4627 0.5565 C.2 2 UNL2 -0.6516 20 C -5.0025 -4.4793 0.3562 C.1 2 UNL2 0.1733 21 C -4.2186 -6.7809 0.6481 C.2 2 UNL2 0.5910 22 C -2.6692 -4.8564 0.6997 C.2 2 UNL2 0.7410 23 O -2.5671 -3.6938 0.0416 O.3 2 UNL2 -0.4215 24 P -2.5102 -2.1534 0.4998 P.3 2 UNL2 0.4163 25 O -2.3429 -1.8425 1.8912 O.2 2 UNL2 -0.1427 26 O -3.7230 -1.6331 -0.4433 O.3 2 UNL2 0.0185 27 O -1.3561 -1.6382 -0.4377 O.3 2 UNL2 -0.1096 28 P -0.6750 -1.6397 -1.8518 P.3 2 UNL2 0.4664 29 O 0.3388 -0.6444 -1.6515 O.2 2 UNL2 -0.1471 30 O -1.1243 -2.5013 -2.8926 O.2 2 UNL2 -0.1575 31 O 2.8946 -0.9723 -1.8995 O.2 3 UNL3 -0.1185 32 C 3.7333 -0.6564 -1.1774 C.1 3 UNL3 0.5159 33 C 4.6949 -0.3052 -0.3329 C.2 3 UNL3 -0.3582 34 C 4.6339 0.0610 1.0915 C.2 3 UNL3 0.4925 35 O 3.6670 0.0996 1.7978 O.2 3 UNL3 -0.4065 36 C 6.0578 0.3623 1.4055 C.2 3 UNL3 -0.0565 37 O 6.5282 0.5604 2.6602 O.2 3 UNL3 -0.1427 38 P 6.6177 2.0240 3.2879 P.3 3 UNL3 0.4036 39 O 5.5569 3.0203 2.6995 O.3 3 UNL3 -0.0464 40 O 7.0522 1.8565 4.6447 O.2 3 UNL3 -0.1741 41 O 7.0776 3.1038 2.2403 O.3 3 UNL3 -0.0930 42 O 6.0211 -0.2307 -0.8253 O.2 3 UNL3 -0.1454 43 C 6.7810 0.1808 0.2612 C.2 3 UNL3 0.2901 44 N 8.1442 0.3004 0.0037 N.ar 3 UNL3 -0.4872 45 C 8.6964 0.4261 -1.3205 C.ar 3 UNL3 0.2908 46 N 7.9854 0.4252 -2.3785 N.pl3 3 UNL3 -0.2938 47 C 8.4374 0.5373 -3.6467 C.1 3 UNL3 0.1941 48 C 9.1351 0.3201 1.0111 C.ar 3 UNL3 0.5738 49 N 10.4006 0.4797 0.2767 N.ar 3 UNL3 -0.4412 50 C 10.2101 0.5393 -0.9972 C.ar 3 UNL3 0.1858 51 C 11.1908 0.6836 -2.0078 C.1 3 UNL3 0.0487 52 N 8.6699 0.6200 -4.7811 N.1 3 UNL3 -0.1555 53 N 12.0029 0.8008 -2.8219 N.1 3 UNL3 -0.0765 54 H -9.5024 2.7399 1.3988 H 1 UNL1 0.2007 55 H -11.7384 0.7306 2.2482 H 1 UNL1 0.2030 @BOND 1 52 47 3 2 47 46 1 3 30 28 2 4 53 51 3 5 46 45 1 6 6 7 1 7 51 50 1 8 31 32 2 9 28 29 2 10 28 27 1 11 7 8 3 12 8 9 1 13 45 50 ar 14 45 44 ar 15 9 10 am 16 32 33 2 17 50 49 ar 18 42 33 1 19 42 43 1 20 1 2 2 21 26 14 1 22 26 24 1 23 27 24 1 24 33 34 1 25 10 12 1 26 10 11 2 27 12 13 3 28 44 43 1 29 44 48 ar 30 23 24 1 31 23 22 1 32 13 14 1 33 16 15 2 34 15 17 1 35 15 14 am 36 2 3 2 37 17 20 3 38 43 36 2 39 49 48 ar 40 20 19 1 41 24 25 2 42 19 21 2 43 19 22 1 44 22 18 2 45 34 36 1 46 34 35 2 47 3 54 1 48 3 4 1 49 36 37 1 50 41 39 1 51 41 38 1 52 55 4 1 53 4 5 2 54 37 38 1 55 39 38 1 56 38 40 2