@MOLECULE 1-(2-deoxy-beta-d-erythro-pentofuranosyl)-5-ethynyl-2(1h)-pyrimidinone 29 30 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 1.3659 0.5785 1.1131 O.3 1 UNL1 -0.4107 2 O3* 4.1887 -0.2016 -0.1855 O.3 1 UNL1 -0.5387 3 O5* 0.5294 2.9006 -0.1012 O.3 1 UNL1 -0.5282 4 O -0.1837 -3.0141 0.0165 O.2 1 UNL1 -0.4665 5 N -0.3953 -0.7803 0.3609 N.ar 1 UNL1 -0.4982 6 N -2.2659 -2.1065 -0.4315 N.ar 1 UNL1 -0.4919 7 C3* 2.8741 -0.0205 -0.6322 C.3 1 UNL1 0.1294 8 C2* 1.9807 -1.2284 -0.3141 C.3 1 UNL1 -0.3947 9 C4* 2.2044 1.1554 0.1157 C.3 1 UNL1 -0.0035 10 C1* 1.0276 -0.7499 0.7935 C.3 1 UNL1 0.3050 11 C5* 1.3735 2.0341 -0.8231 C.3 1 UNL1 -0.0499 12 C -1.1763 0.3321 0.3941 C.ar 1 UNL1 0.1851 13 C -0.9401 -2.0761 -0.0320 C.ar 1 UNL1 0.6714 14 C -2.5059 0.2510 0.0011 C.ar 1 UNL1 -0.2716 15 C -3.0067 -1.0208 -0.4188 C.ar 1 UNL1 0.2107 16 C -3.3344 1.3777 0.0155 C.1 1 UNL1 -0.0514 17 C -4.0539 2.3529 0.0262 C.1 1 UNL1 -0.1869 18 H3* 3.0162 0.1573 -1.7191 H 1 UNL1 0.1593 19 H2*1 1.4441 -1.5910 -1.2112 H 1 UNL1 0.1897 20 H2*2 2.5743 -2.1048 0.0106 H 1 UNL1 0.1906 21 H4* 2.9302 1.7507 0.7113 H 1 UNL1 0.1613 22 H1* 1.1099 -1.3118 1.7584 H 1 UNL1 0.1661 23 H5*1 0.6590 1.4498 -1.4357 H 1 UNL1 0.1543 24 H5*2 2.0193 2.6353 -1.4909 H 1 UNL1 0.1345 25 H3* 4.2211 -0.4487 0.7628 H 1 UNL1 0.3230 26 H -0.7345 1.2901 0.7333 H 1 UNL1 0.2185 27 H5* 1.0209 3.3619 0.6100 H 1 UNL1 0.3183 28 H -4.0529 -1.1269 -0.7493 H 1 UNL1 0.1872 29 H -4.6632 3.1803 0.0360 H 1 UNL1 0.1876 @BOND 1 18 7 1 2 24 11 1 3 23 11 1 4 19 8 1 5 11 3 1 6 11 9 1 7 28 15 1 8 7 8 1 9 7 2 1 10 7 9 1 11 6 15 ar 12 6 13 ar 13 15 14 ar 14 8 20 1 15 8 10 1 16 2 25 1 17 3 27 1 18 13 4 2 19 13 5 ar 20 14 16 1 21 14 12 ar 22 16 17 3 23 17 29 1 24 9 21 1 25 9 1 1 26 5 12 ar 27 5 10 1 28 12 26 1 29 10 1 1 30 10 22 1