@MOLECULE 5-{1,1,1,3,3,3-hexafluoro-2-[(trifluoroacetyl)amino]-2-propanyl}-1-(beta-d-ribofuranosyl)-2(1h)-pyrimidinone 44 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 0.3018 2.5500 -0.7215 F 1 UNL1 -0.1605 2 F 2.3903 2.4468 -0.9663 F 1 UNL1 -0.1769 3 F 1.1574 1.0501 -1.9656 F 1 UNL1 -0.1591 4 F 1.7034 0.9821 2.8307 F 1 UNL1 -0.1773 5 F 0.1985 2.1534 1.9153 F 1 UNL1 -0.1640 6 F 2.2399 2.6584 1.6655 F 1 UNL1 -0.1771 7 F 4.7730 -2.0222 0.4305 F 1 UNL1 -0.1800 8 F 5.2609 -0.6215 -1.0842 F 1 UNL1 -0.1783 9 F 4.4134 -2.4956 -1.6057 F 1 UNL1 -0.1487 10 O4* -3.1657 -0.0203 -1.4714 O.3 1 UNL1 -0.3848 11 O2* -5.1330 -2.1281 0.2912 O.3 1 UNL1 -0.5391 12 O3* -6.2651 -0.0641 -0.8408 O.3 1 UNL1 -0.5252 13 O5* -2.1958 2.4398 -1.0153 O.3 1 UNL1 -0.5278 14 O -2.5352 -3.0249 1.1610 O.2 1 UNL1 -0.4877 15 O 2.0386 -1.3307 -1.3557 O.2 1 UNL1 -0.3619 16 N -1.8344 -1.1361 0.1101 N.ar 1 UNL1 -0.4859 17 N 2.7427 0.0661 0.3158 N.am 1 UNL1 -0.5975 18 N -0.3851 -2.3106 1.6475 N.ar 1 UNL1 -0.4774 19 C1* -3.1349 -1.1208 -0.6091 C.3 1 UNL1 0.2244 20 C2* -4.3197 -0.9941 0.3982 C.3 1 UNL1 0.0395 21 C3* -5.1178 0.2383 -0.1020 C.3 1 UNL1 0.0929 22 C4* -4.1126 0.9567 -1.0330 C.3 1 UNL1 0.0008 23 C 1.4367 0.7209 0.4240 C.3 1 UNL1 0.1881 24 C5* -3.3691 2.0902 -0.3189 C.3 1 UNL1 -0.0514 25 C 0.3339 -0.2742 0.5561 C.ar 1 UNL1 -0.3870 26 C -0.8753 -0.2060 -0.1239 C.ar 1 UNL1 0.2301 27 C -1.6163 -2.2542 1.0219 C.ar 1 UNL1 0.6882 28 C 1.3065 1.6912 -0.8142 C.3 1 UNL1 0.4687 29 C 1.4002 1.6303 1.7118 C.3 1 UNL1 0.4828 30 C 0.5276 -1.3926 1.4320 C.ar 1 UNL1 0.2301 31 C 2.9089 -0.9196 -0.6415 C.2 1 UNL1 0.5071 32 C 4.3454 -1.5132 -0.7203 C.3 1 UNL1 0.4394 33 H1* -3.1983 -2.0286 -1.2636 H 1 UNL1 0.1838 34 H2* -3.9875 -0.8735 1.4507 H 1 UNL1 0.1520 35 H3* -5.4883 0.8767 0.7280 H 1 UNL1 0.1558 36 H4* -4.5866 1.2854 -1.9845 H 1 UNL1 0.1754 37 H5*1 -2.9824 1.7938 0.6752 H 1 UNL1 0.1493 38 H5*2 -4.0088 2.9855 -0.2058 H 1 UNL1 0.1355 39 H -1.1274 0.5852 -0.8619 H 1 UNL1 0.2288 40 H2* -4.6396 -2.9107 0.6583 H 1 UNL1 0.3629 41 H3* -6.3187 -1.0307 -1.0358 H 1 UNL1 0.3497 42 H 1.4833 -1.5347 1.9692 H 1 UNL1 0.1927 43 H 3.5265 0.4625 0.8238 H 1 UNL1 0.3465 44 H5* -2.3912 2.6372 -1.9568 H 1 UNL1 0.3227 @BOND 1 36 22 1 2 3 28 1 3 44 13 1 4 9 32 1 5 10 22 1 6 10 19 1 7 15 31 2 8 33 19 1 9 8 32 1 10 41 12 1 11 22 24 1 12 22 21 1 13 13 24 1 14 2 28 1 15 39 26 1 16 12 21 1 17 28 1 1 18 28 23 1 19 32 31 1 20 32 7 1 21 31 17 am 22 19 16 1 23 19 20 1 24 24 38 1 25 24 37 1 26 26 16 ar 27 26 25 ar 28 21 20 1 29 21 35 1 30 16 27 ar 31 11 20 1 32 11 40 1 33 17 23 1 34 17 43 1 35 20 34 1 36 23 25 1 37 23 29 1 38 25 30 ar 39 27 14 2 40 27 18 ar 41 30 18 ar 42 30 42 1 43 6 29 1 44 29 5 1 45 29 4 1