@MOLECULE 5-butyl-1-[5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-d-arabinofuranosyl]-2,4(1h,3h)-pyrimidinedione 56 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.8314 -1.6599 -1.2883 C.3 1 UNL1 0.2418 2 C 2.3308 -3.1154 -1.0164 C.3 1 UNL1 0.0870 3 C 0.4926 -1.4802 -1.0409 C.3 1 UNL1 0.0241 4 C 0.8233 -2.9484 -0.7139 C.3 1 UNL1 0.0634 5 C -0.0946 -0.6811 0.1326 C.3 1 UNL1 -0.0280 6 C 6.6667 1.2683 -0.2010 C.3 1 UNL1 -0.2440 7 C 6.2341 2.6916 -0.5920 C.3 1 UNL1 -0.2631 8 C 7.4316 3.5013 -1.1028 C.3 1 UNL1 -0.2492 9 C 7.0115 4.9316 -1.4412 C.3 1 UNL1 -0.4402 10 H 2.8145 -3.3799 0.8712 H 1 UNL1 0.3432 11 H -0.7944 -3.8517 -1.3934 H 1 UNL1 0.3395 12 H 3.6263 -0.1782 2.9550 H 1 UNL1 0.3489 13 O -2.5324 -2.7261 0.5861 O.2 1 UNL1 -0.2256 14 O -4.9452 0.6560 2.7711 O.2 1 UNL1 -0.1267 15 O 2.2884 -1.6692 1.4927 O.2 1 UNL1 -0.5752 16 O 5.6074 1.2145 2.5029 O.2 1 UNL1 -0.4551 17 O -5.8719 3.1829 -1.1650 O.2 1 UNL1 -0.2226 18 O 3.0297 -3.7680 -0.0127 O.3 1 UNL1 -0.5236 19 O 0.1599 -3.7962 -1.6252 O.3 1 UNL1 -0.5555 20 O -3.3751 -1.2988 -1.3202 O.3 1 UNL1 -0.3503 21 O -2.8580 1.8071 1.8630 O.3 1 UNL1 -0.3187 22 O -6.0932 0.6877 -1.5774 O.3 1 UNL1 -0.3109 23 O -3.8073 1.6653 -1.7218 O.3 1 UNL1 -0.4641 24 O -3.6199 -0.5578 1.1077 O.3 1 UNL1 -0.1714 25 O -1.4636 -0.3624 -0.1019 O.3 1 UNL1 -0.3600 26 O -4.9810 1.5302 0.4912 O.3 1 UNL1 -0.1970 27 C 3.2338 -1.0063 1.0955 C.ar 1 UNL1 0.7241 28 C 5.4806 0.4722 0.2240 C.ar 1 UNL1 -0.2450 29 C 5.0868 0.5730 1.6241 C.ar 1 UNL1 0.6014 30 H -3.1686 -0.3841 -1.7537 H 1 UNL1 0.3376 31 H -2.2055 1.7247 1.0698 H 1 UNL1 0.3292 32 H -5.5907 -0.1959 -1.3957 H 1 UNL1 0.3308 33 H -3.6145 2.4115 -2.3756 H 1 UNL1 0.3241 34 O 1.7083 -0.8311 -1.4314 O.3 1 UNL1 -0.4363 35 C 4.7735 -0.2934 -0.6420 C.ar 1 UNL1 0.1128 36 P -2.7046 -1.3660 0.1176 P.3 1 UNL1 0.3814 37 P -4.0999 0.8676 1.6188 P.3 1 UNL1 0.4153 38 P -5.2332 1.8929 -1.0170 P.3 1 UNL1 0.3979 39 N 3.6786 -1.0559 -0.2378 N.ar 1 UNL1 -0.4597 40 N 3.9382 -0.1933 1.9786 N.ar 1 UNL1 -0.6219 41 H 3.3713 -1.5848 -2.2661 H 1 UNL1 0.1490 42 H 2.4955 -3.7680 -1.9081 H 1 UNL1 0.1784 43 H -0.1361 -1.3994 -1.9603 H 1 UNL1 0.1691 44 H 0.5712 -3.2491 0.3261 H 1 UNL1 0.1639 45 H 0.0946 -1.1550 1.1171 H 1 UNL1 0.1585 46 H 0.3416 0.3458 0.1542 H 1 UNL1 0.1469 47 H 5.0434 -0.3665 -1.7047 H 1 UNL1 0.1774 48 H 7.1976 0.7831 -1.0437 H 1 UNL1 0.1444 49 H 7.4122 1.3211 0.6253 H 1 UNL1 0.1700 50 H 5.4424 2.6542 -1.3615 H 1 UNL1 0.1346 51 H 5.7826 3.1955 0.2857 H 1 UNL1 0.1518 52 H 8.2328 3.5157 -0.3388 H 1 UNL1 0.1391 53 H 7.8698 3.0149 -1.9941 H 1 UNL1 0.1304 54 H 6.2281 4.9509 -2.2066 H 1 UNL1 0.1408 55 H 6.6233 5.4537 -0.5586 H 1 UNL1 0.1468 56 H 7.8573 5.5150 -1.8213 H 1 UNL1 0.1406 @BOND 1 33 23 1 2 41 1 1 3 54 9 1 4 53 8 1 5 43 3 1 6 42 2 1 7 56 9 1 8 30 20 1 9 23 38 1 10 47 35 1 11 19 11 1 12 19 4 1 13 22 32 1 14 22 38 1 15 9 8 1 16 9 55 1 17 34 1 1 18 34 3 1 19 50 7 1 20 20 36 1 21 1 2 1 22 1 39 1 23 17 38 2 24 8 7 1 25 8 52 1 26 48 6 1 27 3 4 1 28 3 5 1 29 38 26 1 30 2 4 1 31 2 18 1 32 4 44 1 33 35 39 ar 34 35 28 ar 35 7 6 1 36 7 51 1 37 39 27 ar 38 6 28 1 39 6 49 1 40 25 36 1 41 25 5 1 42 18 10 1 43 36 13 2 44 36 24 1 45 5 46 1 46 5 45 1 47 28 29 ar 48 26 37 1 49 31 21 1 50 27 15 2 51 27 40 ar 52 24 37 1 53 37 21 1 54 37 14 2 55 29 40 ar 56 29 16 2 57 40 12 1