@MOLECULE 5-[(e)-2-cyanovinyl]-2'-deoxyuridine 33 34 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 1.7152 0.9864 1.1161 O.3 1 UNL1 -0.3961 2 O3* 4.4676 1.4419 -0.5040 O.3 1 UNL1 -0.5510 3 O5* 0.0359 2.8357 0.0254 O.3 1 UNL1 -0.5398 4 O 1.6893 -3.0059 0.2065 O.2 1 UNL1 -0.5140 5 O -2.7510 -2.8256 -0.6763 O.2 1 UNL1 -0.4594 6 N 0.6454 -0.9869 0.4707 N.ar 1 UNL1 -0.5021 7 N -0.5512 -2.9257 -0.2425 N.ar 1 UNL1 -0.6211 8 N -5.2639 2.5443 0.0053 N.1 1 UNL1 -0.2689 9 C3* 3.1899 0.9085 -0.7683 C.3 1 UNL1 0.1195 10 C1* 1.9468 -0.3780 0.8948 C.3 1 UNL1 0.3293 11 C2* 3.0311 -0.5055 -0.1864 C.3 1 UNL1 -0.3950 12 C4* 2.2239 1.7889 0.0522 C.3 1 UNL1 0.0276 13 C5* 1.0602 2.3185 -0.7916 C.3 1 UNL1 -0.0448 14 C -0.5171 -0.2563 0.4713 C.ar 1 UNL1 0.1967 15 C 0.6592 -2.3693 0.1470 C.ar 1 UNL1 0.6976 16 C -1.7087 -0.8037 0.0781 C.ar 1 UNL1 -0.3419 17 C -1.7828 -2.2059 -0.3099 C.ar 1 UNL1 0.6180 18 C -2.9461 -0.0560 0.0312 C.2 1 UNL1 0.0050 19 C -3.0199 1.2867 0.0802 C.2 1 UNL1 -0.2433 20 C -4.2586 1.9692 0.0385 C.1 1 UNL1 0.1398 21 H3* 3.0139 0.9505 -1.8621 H 1 UNL1 0.1316 22 H1* 2.2209 -0.7999 1.8941 H 1 UNL1 0.1687 23 H2*1 2.7871 -1.2553 -0.9600 H 1 UNL1 0.1882 24 H2*2 3.9796 -0.8593 0.2647 H 1 UNL1 0.1860 25 H4* 2.7648 2.6042 0.5890 H 1 UNL1 0.1749 26 H5*1 0.5420 1.5233 -1.3622 H 1 UNL1 0.1554 27 H5*2 1.3989 3.1073 -1.4901 H 1 UNL1 0.1357 28 H3* 5.1694 0.9154 -0.9363 H 1 UNL1 0.3261 29 H -0.4437 0.7997 0.8105 H 1 UNL1 0.2229 30 H -0.5585 -3.9222 -0.4828 H 1 UNL1 0.3493 31 H5* 0.3917 3.4674 0.6853 H 1 UNL1 0.3257 32 H -3.8580 -0.6686 -0.0640 H 1 UNL1 0.1846 33 H -2.1365 1.9354 0.1432 H 1 UNL1 0.1949 @BOND 1 21 9 1 2 27 13 1 3 26 13 1 4 23 11 1 5 28 2 1 6 13 3 1 7 13 12 1 8 9 2 1 9 9 11 1 10 9 12 1 11 5 17 2 12 30 7 1 13 17 7 ar 14 17 16 ar 15 7 15 ar 16 11 24 1 17 11 10 1 18 32 18 1 19 8 20 3 20 3 31 1 21 18 16 1 22 18 19 2 23 20 19 1 24 12 25 1 25 12 1 1 26 16 14 ar 27 19 33 1 28 15 4 2 29 15 6 ar 30 6 14 ar 31 6 10 1 32 14 29 1 33 10 1 1 34 10 22 1