@MOLECULE methyl (2s)-3-(4-{[{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2e)-4-oxo-2-butenoyl]amino}propanoate 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.3699 -0.1269 -1.9123 C.3 1 UNL1 0.2422 2 C 4.5155 -1.5620 -1.3111 C.3 1 UNL1 0.0362 3 C 3.1064 -2.1657 -1.5142 C.3 1 UNL1 0.1066 4 C 2.2087 -0.9095 -1.4890 C.3 1 UNL1 0.0590 5 C -6.2219 -0.4895 -0.5102 C.3 1 UNL1 0.0251 6 C 4.4511 2.0731 -0.5348 C.ar 1 UNL1 0.1472 7 C 8.4171 0.0771 -0.1650 C.ar 1 UNL1 0.3099 8 C -2.6354 -0.9385 2.5990 C.ar 1 UNL1 -0.2454 9 C -2.0389 -1.4449 0.2824 C.ar 1 UNL1 -0.2337 10 C -3.9805 -1.0353 2.2632 C.ar 1 UNL1 -0.1247 11 C -3.3911 -1.5498 -0.0249 C.ar 1 UNL1 -0.1022 12 C 1.7642 -0.4869 -0.0732 C.3 1 UNL1 -0.0757 13 C -5.8186 -1.4658 0.6181 C.3 1 UNL1 -0.3071 14 C -9.4132 -1.9283 -1.6606 C.3 1 UNL1 -0.1680 15 H 6.3612 -1.9115 -1.8519 H 1 UNL1 0.3686 16 H 3.8045 -2.9567 -3.1867 H 1 UNL1 0.3459 17 H 9.0263 3.2315 2.0177 H 1 UNL1 0.3256 18 H 7.4450 3.8944 1.7861 H 1 UNL1 0.3287 19 H -6.4220 1.3265 0.5671 H 1 UNL1 0.3301 20 C 7.7765 2.1144 0.8249 C.ar 1 UNL1 0.4691 21 C -1.6755 -1.1362 1.5976 C.ar 1 UNL1 0.2929 22 C -4.3650 -1.3456 0.9563 C.ar 1 UNL1 -0.0520 23 O 0.5993 -3.2844 2.2846 O.2 1 UNL1 -0.1613 24 O -8.5634 0.1693 -0.2513 O.2 1 UNL1 -0.4907 25 O -4.2363 0.9791 -1.7148 O.2 1 UNL1 -0.5100 26 O -5.8783 6.1137 0.2783 O.2 1 UNL1 -0.3968 27 O 5.4562 -2.2851 -2.0498 O.3 1 UNL1 -0.5538 28 O 2.9311 -2.7564 -2.7782 O.3 1 UNL1 -0.5488 29 O 1.7435 -1.1239 3.0387 O.3 1 UNL1 -0.2901 30 C -7.7362 -0.5846 -0.6882 C.2 1 UNL1 0.5559 31 C -4.8554 1.5265 -0.8263 C.2 1 UNL1 0.5823 32 O 1.4996 -1.7512 0.5594 O.3 1 UNL1 -0.2647 33 O -0.3894 -0.8191 1.9536 O.3 1 UNL1 -0.3610 34 O -8.0301 -1.6926 -1.4057 O.3 1 UNL1 -0.4006 35 H 1.5181 -0.1201 3.0360 H 1 UNL1 0.3128 36 C -4.5333 2.8994 -0.3502 C.2 1 UNL1 -0.1904 37 C -5.4229 3.8914 -0.3286 C.2 1 UNL1 -0.2297 38 C -5.0431 5.2616 0.1011 C.2 1 UNL1 0.3250 39 O 3.0006 0.1790 -1.9919 O.3 1 UNL1 -0.4161 40 N 8.1120 3.1669 1.6118 N.pl3 1 UNL1 -0.5451 41 N -5.9010 0.8940 -0.1822 N.am 1 UNL1 -0.5882 42 N 5.3289 2.7311 0.2214 N.ar 1 UNL1 -0.3473 43 N 7.2388 -0.1706 -0.7772 N.ar 1 UNL1 -0.5497 44 N 8.7205 1.1476 0.6065 N.ar 1 UNL1 -0.5685 45 P 0.8239 -1.8872 1.9943 P.3 1 UNL1 0.3709 46 C 6.2994 0.7920 -0.5701 C.ar 1 UNL1 0.2712 47 C 6.4953 1.9694 0.2262 C.ar 1 UNL1 -0.1950 48 N 4.9976 0.8678 -1.0397 N.ar 1 UNL1 -0.3816 49 H 4.7784 -0.0331 -2.9507 H 1 UNL1 0.1750 50 H 4.8076 -1.5542 -0.2383 H 1 UNL1 0.1578 51 H 2.8426 -2.9466 -0.7683 H 1 UNL1 0.1799 52 H 1.3667 -0.9856 -2.2099 H 1 UNL1 0.1769 53 H 3.4422 2.3826 -0.7706 H 1 UNL1 0.2091 54 H 2.5859 0.0534 0.4404 H 1 UNL1 0.1352 55 H 0.8763 0.1733 -0.1332 H 1 UNL1 0.1444 56 H 9.2209 -0.6691 -0.3015 H 1 UNL1 0.2031 57 H -2.3254 -0.7132 3.6160 H 1 UNL1 0.1697 58 H -1.2924 -1.5975 -0.4953 H 1 UNL1 0.1774 59 H -4.7364 -0.8736 3.0302 H 1 UNL1 0.1493 60 H -3.6881 -1.7796 -1.0493 H 1 UNL1 0.1610 61 H -6.4501 -1.2928 1.5139 H 1 UNL1 0.1586 62 H -6.0468 -2.5071 0.2954 H 1 UNL1 0.1734 63 H -5.7026 -0.7816 -1.4720 H 1 UNL1 0.2058 64 H -3.4840 3.0156 -0.0669 H 1 UNL1 0.1785 65 H -9.4038 -2.8903 -2.1864 H 1 UNL1 0.1500 66 H -9.9718 -1.9902 -0.7209 H 1 UNL1 0.1416 67 H -9.8156 -1.1295 -2.2936 H 1 UNL1 0.1429 68 H -6.4691 3.7709 -0.6243 H 1 UNL1 0.1879 69 H -3.9769 5.4759 0.2506 H 1 UNL1 0.1155 @BOND 1 16 28 1 2 49 1 1 3 28 3 1 4 67 14 1 5 52 4 1 6 65 14 1 7 27 15 1 8 27 2 1 9 39 1 1 10 39 4 1 11 1 2 1 12 1 48 1 13 25 31 2 14 14 34 1 15 14 66 1 16 3 4 1 17 3 2 1 18 3 51 1 19 4 12 1 20 63 5 1 21 34 30 1 22 2 50 1 23 60 11 1 24 48 46 ar 25 48 6 ar 26 31 36 1 27 31 41 am 28 43 46 ar 29 43 7 ar 30 53 6 1 31 30 5 1 32 30 24 2 33 68 37 1 34 46 47 ar 35 6 42 ar 36 5 41 1 37 5 13 1 38 58 9 1 39 36 37 2 40 36 64 1 41 37 38 1 42 56 7 1 43 41 19 1 44 7 44 ar 45 55 12 1 46 12 54 1 47 12 32 1 48 11 9 ar 49 11 22 ar 50 38 69 1 51 38 26 2 52 42 47 ar 53 47 20 ar 54 9 21 ar 55 62 13 1 56 32 45 1 57 44 20 ar 58 13 22 1 59 13 61 1 60 20 40 1 61 22 10 ar 62 21 33 1 63 21 8 ar 64 40 18 1 65 40 17 1 66 33 45 1 67 45 23 2 68 45 29 1 69 10 8 ar 70 10 59 1 71 8 57 1 72 35 29 1