@MOLECULE sorivudine 33 34 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR 4.2242 -1.0774 -0.2096 Br 1 UNL1 -0.0526 2 O4* -2.7145 -0.4776 1.0551 O.3 1 UNL1 -0.4282 3 O2* -1.6305 -0.5772 -2.0216 O.3 1 UNL1 -0.5343 4 O3* -4.3894 -2.3905 -1.0801 O.3 1 UNL1 -0.5215 5 O5* -1.3297 -2.3357 2.5290 O.3 1 UNL1 -0.5162 6 O -2.8448 3.0977 0.0716 O.2 1 UNL1 -0.4986 7 O 1.6468 3.6182 0.3836 O.2 1 UNL1 -0.4503 8 N -1.5568 1.2067 -0.0480 N.ar 1 UNL1 -0.4679 9 N -0.5796 3.3669 0.2487 N.ar 1 UNL1 -0.6176 10 C2* -2.8576 -0.5232 -1.3436 C.3 1 UNL1 0.0292 11 C3* -3.0897 -1.9576 -0.8017 C.3 1 UNL1 0.0844 12 C1* -2.7629 0.3715 -0.0711 C.3 1 UNL1 0.2337 13 C4* -2.8312 -1.8578 0.7099 C.3 1 UNL1 -0.0008 14 C5* -1.5411 -2.5562 1.1541 C.3 1 UNL1 -0.0353 15 C -0.3036 0.6289 -0.0098 C.ar 1 UNL1 0.1815 16 C -1.7356 2.6113 0.1050 C.ar 1 UNL1 0.6989 17 C 0.8293 1.3800 0.1117 C.ar 1 UNL1 -0.3074 18 C 0.7419 2.8306 0.2595 C.ar 1 UNL1 0.6140 19 C 2.1677 0.8201 0.1155 C.2 1 UNL1 -0.0716 20 C 2.4475 -0.4294 -0.2628 C.2 1 UNL1 -0.2023 21 H2* -3.6642 -0.1964 -2.0307 H 1 UNL1 0.1552 22 H3* -2.4563 -2.7078 -1.3309 H 1 UNL1 0.1856 23 H1* -3.6734 1.0135 0.0862 H 1 UNL1 0.1885 24 H4* -3.6982 -2.2086 1.3196 H 1 UNL1 0.1705 25 H5*1 -0.6543 -2.2146 0.5910 H 1 UNL1 0.1224 26 H5*2 -1.6248 -3.6586 1.0725 H 1 UNL1 0.1566 27 H2* -1.4832 0.2408 -2.5494 H 1 UNL1 0.3359 28 H3* -5.0650 -1.8495 -0.6157 H 1 UNL1 0.3192 29 H -0.2778 -0.4705 -0.0993 H 1 UNL1 0.1932 30 H -0.6898 4.3806 0.3642 H 1 UNL1 0.3516 31 H5* -1.3652 -1.3685 2.7138 H 1 UNL1 0.3253 32 H 2.9533 1.5180 0.4522 H 1 UNL1 0.1949 33 H 1.7579 -1.1733 -0.6260 H 1 UNL1 0.1640 @BOND 1 27 3 1 2 21 10 1 3 3 10 1 4 10 11 1 5 10 12 1 6 22 11 1 7 4 11 1 8 4 28 1 9 11 13 1 10 33 20 1 11 20 1 1 12 20 19 2 13 29 15 1 14 12 8 1 15 12 23 1 16 12 2 1 17 8 15 ar 18 8 16 ar 19 15 17 ar 20 6 16 2 21 16 9 ar 22 17 19 1 23 17 18 ar 24 19 32 1 25 9 18 ar 26 9 30 1 27 18 7 2 28 25 14 1 29 13 2 1 30 13 14 1 31 13 24 1 32 26 14 1 33 14 5 1 34 5 31 1