@MOLECULE sorivudine 33 34 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR 4.1611 1.2887 -0.0028 Br 1 UNL1 -0.0555 2 O4* -2.5897 0.3939 1.2129 O.3 1 UNL1 -0.4090 3 O2* -2.3632 -0.2464 -2.2845 O.3 1 UNL1 -0.5032 4 O3* -1.1305 1.8165 -1.2253 O.3 1 UNL1 -0.5697 5 O5* -3.7457 3.7568 0.6539 O.3 1 UNL1 -0.5333 6 O -2.6534 -3.2822 0.1651 O.2 1 UNL1 -0.4917 7 O 1.8663 -3.5939 0.2838 O.2 1 UNL1 -0.4511 8 N -1.4639 -1.3227 0.1215 N.ar 1 UNL1 -0.4849 9 N -0.3733 -3.4477 0.1983 N.ar 1 UNL1 -0.6203 10 C2* -2.9820 0.2499 -1.1412 C.3 1 UNL1 0.0349 11 C3* -2.4726 1.6802 -0.8133 C.3 1 UNL1 0.0622 12 C1* -2.7190 -0.5464 0.1750 C.3 1 UNL1 0.2433 13 C4* -2.4483 1.7304 0.7206 C.3 1 UNL1 0.0257 14 C5* -3.6455 2.5079 1.2951 C.3 1 UNL1 -0.0359 15 C -0.2402 -0.6890 0.2080 C.ar 1 UNL1 0.1602 16 C -1.5704 -2.7411 0.1739 C.ar 1 UNL1 0.6992 17 C 0.9302 -1.3883 0.2280 C.ar 1 UNL1 -0.3035 18 C 0.9189 -2.8486 0.2413 C.ar 1 UNL1 0.6140 19 C 2.2349 -0.7533 0.2510 C.2 1 UNL1 -0.0728 20 C 2.4301 0.5282 -0.0677 C.2 1 UNL1 -0.2006 21 H2* -4.0627 0.2371 -1.4076 H 1 UNL1 0.1692 22 H3* -3.0794 2.4845 -1.2782 H 1 UNL1 0.1643 23 H1* -3.5660 -1.2157 0.4814 H 1 UNL1 0.1935 24 H4* -1.4762 2.0979 1.1145 H 1 UNL1 0.1618 25 H5*1 -3.5650 2.6331 2.3885 H 1 UNL1 0.1352 26 H5*2 -4.6101 2.0169 1.0613 H 1 UNL1 0.1574 27 H2* -1.4759 -0.6237 -2.0807 H 1 UNL1 0.3286 28 H3* -1.0719 1.7790 -2.2082 H 1 UNL1 0.3443 29 H -0.2604 0.4151 0.2388 H 1 UNL1 0.2048 30 H -0.4325 -4.4717 0.2119 H 1 UNL1 0.3517 31 H5* -3.0078 4.3469 0.9142 H 1 UNL1 0.3184 32 H 3.0633 -1.4197 0.5407 H 1 UNL1 0.1941 33 H 1.6867 1.2431 -0.3843 H 1 UNL1 0.1686 @BOND 1 3 27 1 2 3 10 1 3 28 4 1 4 21 10 1 5 22 11 1 6 4 11 1 7 10 11 1 8 10 12 1 9 11 13 1 10 33 20 1 11 20 1 1 12 20 19 2 13 8 16 ar 14 8 12 1 15 8 15 ar 16 6 16 2 17 16 9 ar 18 12 23 1 19 12 2 1 20 9 30 1 21 9 18 ar 22 15 17 ar 23 15 29 1 24 17 18 ar 25 17 19 1 26 18 7 2 27 19 32 1 28 5 31 1 29 5 14 1 30 13 24 1 31 13 2 1 32 13 14 1 33 26 14 1 34 14 25 1