@MOLECULE S-[2-[[(E)-3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-8H-purin-9-ium-8-ylium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]prop-2-enoyl]amino]ethyl] (E)-but-2-enethioate 91 93 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.6873 -1.4792 0.0564 O.2 1 UNL1111 -0.2183 2 P 8.3730 -0.2399 -0.6196 P.3 1 UNL1111 0.3464 3 O 9.0719 1.0275 0.0108 O.3 1 UNL1111 -0.3038 4 O 8.7515 -0.1411 -2.1679 O.3 1 UNL1111 -0.3117 5 O 6.7951 0.0916 -0.8048 O.3 1 UNL1111 -0.3773 6 C 5.9684 0.6226 0.2057 C.3 1 UNL1111 0.1050 7 C 5.8895 2.1757 0.1275 C.3 1 UNL1111 0.0455 8 O 7.0354 2.7146 -0.4677 O.3 1 UNL1111 -0.5606 9 C 4.6760 2.4292 -0.8152 C.3 1 UNL1111 0.2517 10 N 3.8820 3.5652 -0.3495 N.ar 1 UNL1111 -0.3797 11 C 2.5157 3.6171 0.0222 C.ar 1 UNL1111 0.1510 12 N 2.1433 4.8551 0.3448 N.ar 1 UNL1111 -0.3406 13 C 3.2678 5.6624 0.1865 C.ar 1 UNL1111 -0.1937 14 C 4.3717 4.8582 -0.2504 C.ar 1 UNL1111 0.2672 15 N 5.6259 5.3258 -0.4929 N.ar 1 UNL1111 -0.5578 16 C 5.7546 6.6601 -0.3210 C.ar 1 UNL1111 0.3116 17 N 4.7908 7.5187 0.0833 N.ar 1 UNL1111 -0.5674 18 C 3.5333 7.0491 0.3539 C.ar 1 UNL1111 0.4711 19 N 2.6008 7.9374 0.7756 N.pl3 1 UNL1111 -0.5399 20 O 3.8422 1.2998 -0.7665 O.3 1 UNL1111 -0.4432 21 C 4.5528 0.1653 -0.2450 C.3 1 UNL1111 0.0475 22 C 3.6716 -0.3999 0.8788 C.3 1 UNL1111 -0.0220 23 O 3.1880 -1.6510 0.3786 O.3 1 UNL1111 -0.3489 24 P 3.5122 -3.0563 1.0901 P.3 1 UNL1111 0.3713 25 O 3.5637 -3.9929 -0.1854 O.3 1 UNL1111 -0.2904 26 O 4.6185 -3.2168 2.0061 O.2 1 UNL1111 -0.1691 27 O 2.1595 -3.3328 1.8832 O.3 1 UNL1111 -0.1735 28 P 0.5752 -3.2412 1.8148 P.3 1 UNL1111 0.3520 29 O 0.1654 -1.7180 1.6409 O.3 1 UNL1111 -0.3340 30 O 0.0098 -3.8539 2.9978 O.2 1 UNL1111 -0.1713 31 O 0.3204 -3.8386 0.3435 O.3 1 UNL1111 -0.3344 32 C -0.7655 -4.7483 0.0930 C.3 1 UNL1111 -0.0241 33 C -1.2067 -4.4254 -1.3592 C.3 1 UNL1111 0.0306 34 C -1.5294 -2.9397 -1.5183 C.3 1 UNL1111 -0.4661 35 C -0.0911 -4.8243 -2.3293 C.3 1 UNL1111 -0.4485 36 C -2.4627 -5.2786 -1.6996 C.3 1 UNL1111 0.0295 37 O -2.1984 -6.6416 -1.5059 O.3 1 UNL1111 -0.5183 38 C -3.6570 -4.8887 -0.8233 C.2 1 UNL1111 0.5271 39 O -3.8453 -5.3828 0.2632 O.2 1 UNL1111 -0.4746 40 N -4.5180 -3.9126 -1.3354 N.am 1 UNL1111 -0.5583 41 C -5.5474 -3.3801 -0.5508 C.2 1 UNL1111 0.1907 42 C -6.3254 -2.3777 -1.0102 C.2 1 UNL1111 -0.4481 43 C -7.3329 -1.8015 -0.1071 C.2 1 UNL1111 0.6170 44 O -7.4662 -2.1368 1.0565 O.2 1 UNL1111 -0.5489 45 N -8.1343 -0.8078 -0.6404 N.am 1 UNL1111 -0.6155 46 C -9.1220 -0.1339 0.2152 C.3 1 UNL1111 -0.0474 47 C -9.3294 1.2920 -0.3028 C.3 1 UNL1111 -0.3507 48 S -10.4386 2.2140 0.8276 S.3 1 UNL1111 -0.0738 49 C -10.9521 3.5896 -0.2407 C.2 1 UNL1111 0.4356 50 O -10.5855 3.6375 -1.3860 O.2 1 UNL1111 -0.4534 51 C -11.8087 4.5782 0.4078 C.2 1 UNL1111 -0.3545 52 C -12.3071 5.5986 -0.3093 C.2 1 UNL1111 0.0327 53 C -13.1876 6.6417 0.2719 C.3 1 UNL1111 -0.4727 54 H 8.4977 1.8600 -0.2350 H 1 UNL1111 0.3482 55 H 7.9816 -0.5570 -2.7099 H 1 UNL1111 0.3148 56 H 6.2149 0.2781 1.2351 H 1 UNL1111 0.1529 57 H 5.7569 2.6291 1.1315 H 1 UNL1111 0.1402 58 H 6.9385 3.7072 -0.5322 H 1 UNL1111 0.3719 59 H 4.9826 2.5896 -1.8823 H 1 UNL1111 0.1748 60 H 1.8919 2.7341 0.0237 H 1 UNL1111 0.2092 61 H 6.7470 7.0993 -0.5288 H 1 UNL1111 0.2039 62 H 2.8330 8.9069 0.8854 H 1 UNL1111 0.3256 63 H 1.6722 7.6276 0.9939 H 1 UNL1111 0.3302 64 H 4.6197 -0.5414 -1.1121 H 1 UNL1111 0.1888 65 H 4.1910 -0.4182 1.8565 H 1 UNL1111 0.1431 66 H 2.7424 0.2056 0.9925 H 1 UNL1111 0.1416 67 H 2.6392 -3.9921 -0.6412 H 1 UNL1111 0.3196 68 H 0.7160 -1.2916 0.8887 H 1 UNL1111 0.3186 69 H -0.3389 -5.7729 0.1535 H 1 UNL1111 0.1351 70 H -1.6236 -4.6726 0.7920 H 1 UNL1111 0.1484 71 H -0.6113 -2.3360 -1.4503 H 1 UNL1111 0.1718 72 H -1.9829 -2.7138 -2.4865 H 1 UNL1111 0.1319 73 H -2.1922 -2.5709 -0.7245 H 1 UNL1111 0.1628 74 H 0.0663 -5.9121 -2.3316 H 1 UNL1111 0.1623 75 H -0.3134 -4.5243 -3.3579 H 1 UNL1111 0.1390 76 H 0.8591 -4.3544 -2.0462 H 1 UNL1111 0.1551 77 H -2.6957 -5.2254 -2.7881 H 1 UNL1111 0.1597 78 H -2.2753 -6.8856 -0.5499 H 1 UNL1111 0.3371 79 H -4.3622 -3.5283 -2.2583 H 1 UNL1111 0.3129 80 H -5.6628 -3.8195 0.4598 H 1 UNL1111 0.2119 81 H -6.2322 -1.9553 -2.0011 H 1 UNL1111 0.1674 82 H -8.0879 -0.5346 -1.6027 H 1 UNL1111 0.3083 83 H -10.0726 -0.7179 0.2105 H 1 UNL1111 0.1485 84 H -8.7496 -0.1457 1.2731 H 1 UNL1111 0.1773 85 H -8.3635 1.8284 -0.3803 H 1 UNL1111 0.1732 86 H -9.7594 1.2900 -1.3237 H 1 UNL1111 0.1753 87 H -12.0194 4.4613 1.4699 H 1 UNL1111 0.1820 88 H -12.0874 5.7011 -1.3790 H 1 UNL1111 0.1616 89 H -14.2324 6.2898 0.3209 H 1 UNL1111 0.1743 90 H -12.8997 6.9156 1.2984 H 1 UNL1111 0.1678 91 H -13.1910 7.5681 -0.3204 H 1 UNL1111 0.1618 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 2 5 1 5 3 54 1 6 4 55 1 7 5 6 1 8 6 21 1 9 6 56 1 10 7 9 1 11 7 6 1 12 7 57 1 13 8 7 1 14 8 58 1 15 9 10 1 16 9 20 1 17 9 59 1 18 10 11 ar 19 11 60 1 20 12 11 ar 21 13 12 ar 22 14 13 ar 23 14 10 ar 24 15 14 ar 25 16 17 ar 26 16 15 ar 27 16 61 1 28 17 18 ar 29 18 19 1 30 18 13 ar 31 19 62 1 32 19 63 1 33 20 21 1 34 21 22 1 35 21 64 1 36 22 23 1 37 22 65 1 38 22 66 1 39 23 24 1 40 24 27 1 41 24 25 1 42 25 67 1 43 26 24 2 44 27 28 1 45 28 30 2 46 28 29 1 47 28 31 1 48 29 68 1 49 31 32 1 50 32 33 1 51 32 69 1 52 32 70 1 53 33 34 1 54 33 36 1 55 34 71 1 56 34 72 1 57 34 73 1 58 35 33 1 59 35 74 1 60 35 75 1 61 35 76 1 62 36 37 1 63 36 38 1 64 36 77 1 65 37 78 1 66 38 39 2 67 38 40 am 68 40 41 1 69 40 79 1 70 41 42 2 71 41 80 1 72 42 43 1 73 42 81 1 74 43 44 2 75 43 45 am 76 45 46 1 77 45 82 1 78 46 47 1 79 46 83 1 80 46 84 1 81 47 48 1 82 47 85 1 83 47 86 1 84 48 49 1 85 49 50 2 86 49 51 1 87 51 52 2 88 51 87 1 89 52 53 1 90 52 88 1 91 53 89 1 92 53 90 1 93 53 91 1