@MOLECULE 5-methyl-2,4-dioxo-1-{[1-(beta-d-ribofuranosyl)-1h-1,2,3-triazol-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine 41 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 2.5582 -0.2692 -1.1411 O.3 1 UNL1 -0.3964 2 O2* 4.8983 0.6618 0.8420 O.3 1 UNL1 -0.5357 3 O3* 4.6402 -1.8804 0.7090 O.3 1 UNL1 -0.5261 4 O5* 0.3307 -2.1232 -1.1898 O.3 1 UNL1 -0.5609 5 O -1.1614 0.0012 -1.9287 O.2 1 UNL1 -0.5697 6 O -3.8851 -2.5363 0.6523 O.2 1 UNL1 -0.4593 7 N 1.6179 1.5329 -0.0839 N.ar 1 UNL1 -0.2469 8 N 1.1362 1.9011 1.1496 N.ar 1 UNL1 -0.0560 9 N -0.0812 2.2949 1.0200 N.ar 1 UNL1 -0.1821 10 N -2.6354 1.1061 -0.5679 N.ar 1 UNL1 -0.4286 11 N -2.5386 -1.2846 -0.6428 N.ar 1 UNL1 -0.6176 12 C2* 3.5512 0.2788 0.9613 C.3 1 UNL1 0.0391 13 C3* 3.3915 -1.2680 0.8525 C.3 1 UNL1 0.0532 14 C1* 2.8864 0.8270 -0.3259 C.3 1 UNL1 0.2555 15 C4* 2.5064 -1.4841 -0.3908 C.3 1 UNL1 0.0093 16 C5* 1.0559 -1.8253 -0.0241 C.3 1 UNL1 -0.0372 17 C 0.6215 1.6910 -1.0339 C.ar 1 UNL1 -0.0060 18 C -0.4808 2.1735 -0.3165 C.ar 1 UNL1 -0.1155 19 C -1.8733 2.3625 -0.7801 C.3 1 UNL1 -0.0161 20 C -3.5858 1.0330 0.4447 C.ar 1 UNL1 0.1053 21 C -2.0552 -0.0639 -1.0975 C.ar 1 UNL1 0.7090 22 C -4.0901 -0.1566 0.8566 C.ar 1 UNL1 -0.2200 23 C -3.5645 -1.4167 0.3354 C.ar 1 UNL1 0.6010 24 C -5.1802 -0.2641 1.8562 C.3 1 UNL1 -0.4074 25 H2* 3.1398 0.6995 1.9025 H 1 UNL1 0.1726 26 H3* 2.9919 -1.7307 1.7785 H 1 UNL1 0.1654 27 H1* 3.5642 1.4754 -0.9415 H 1 UNL1 0.1895 28 H4* 2.9202 -2.2328 -1.1057 H 1 UNL1 0.1833 29 H5*1 0.5656 -1.0123 0.5380 H 1 UNL1 0.1221 30 H5*2 1.0042 -2.7661 0.5611 H 1 UNL1 0.1557 31 H2* 5.4525 0.1678 1.4928 H 1 UNL1 0.3411 32 H3* 5.1083 -1.5454 -0.0938 H 1 UNL1 0.3326 33 H 0.7414 1.4455 -2.0768 H 1 UNL1 0.2171 34 H -1.8997 2.5974 -1.8769 H 1 UNL1 0.1798 35 H -2.3767 3.2032 -0.2465 H 1 UNL1 0.1687 36 H5* 0.0602 -1.2926 -1.6502 H 1 UNL1 0.3509 37 H -3.9224 1.9926 0.8576 H 1 UNL1 0.1785 38 H -2.0611 -2.1315 -0.9871 H 1 UNL1 0.3634 39 H -6.1459 -0.4810 1.3701 H 1 UNL1 0.1638 40 H -5.3074 0.6463 2.4552 H 1 UNL1 0.1497 41 H -4.9994 -1.0951 2.5614 H 1 UNL1 0.1747 @BOND 1 33 17 1 2 5 21 2 3 34 19 1 4 36 4 1 5 4 16 1 6 1 15 1 7 1 14 1 8 28 15 1 9 21 11 ar 10 21 10 ar 11 17 18 ar 12 17 7 ar 13 38 11 1 14 27 14 1 15 19 10 1 16 19 18 1 17 19 35 1 18 11 23 ar 19 10 20 ar 20 15 16 1 21 15 13 1 22 14 7 1 23 14 12 1 24 18 9 ar 25 32 3 1 26 7 8 ar 27 16 29 1 28 16 30 1 29 23 6 2 30 23 22 ar 31 20 22 ar 32 20 37 1 33 3 13 1 34 2 12 1 35 2 31 1 36 13 12 1 37 13 26 1 38 22 24 1 39 12 25 1 40 9 8 ar 41 39 24 1 42 24 40 1 43 24 41 1