@MOLECULE 1-(2-deoxy-beta-d-erythro-pentofuranosyl)-4-thioxo-3,4-dihydro-2(1h)-pyrimidinone 28 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -4.4617 -0.5247 0.4749 S.2 1 UNL1 -0.3682 2 O4* 1.8849 -0.3815 -1.1121 O.3 1 UNL1 -0.3757 3 O3* 4.2486 0.9478 0.5047 O.3 1 UNL1 -0.5461 4 O5* 1.7811 -2.8889 -0.0588 O.3 1 UNL1 -0.5290 5 O -0.7343 2.6025 -0.0505 O.2 1 UNL1 -0.5160 6 N -0.2238 0.4234 -0.5347 N.ar 1 UNL1 -0.4991 7 N -2.4218 1.0783 0.1548 N.ar 1 UNL1 -0.5238 8 C3* 2.9323 0.5519 0.8164 C.3 1 UNL1 0.1111 9 C2* 1.8910 1.5471 0.2772 C.3 1 UNL1 -0.3936 10 C1* 1.1857 0.8065 -0.8710 C.3 1 UNL1 0.3201 11 C4* 2.7077 -0.7378 -0.0036 C.3 1 UNL1 0.0686 12 C5* 2.0253 -1.8216 0.8401 C.3 1 UNL1 -0.0595 13 C -1.1042 1.4500 -0.1424 C.ar 1 UNL1 0.6782 14 C -0.6712 -0.8728 -0.7132 C.ar 1 UNL1 0.1620 15 C -1.9605 -1.2036 -0.4248 C.ar 1 UNL1 -0.3939 16 C -2.9011 -0.2295 0.0507 C.ar 1 UNL1 0.3334 17 H3* 2.8662 0.4051 1.9127 H 1 UNL1 0.1286 18 H1* 1.1751 1.3510 -1.8473 H 1 UNL1 0.1666 19 H2*1 1.1961 1.8915 1.0639 H 1 UNL1 0.1873 20 H2*2 2.3731 2.4687 -0.1021 H 1 UNL1 0.1837 21 H4* 3.6366 -1.1132 -0.4947 H 1 UNL1 0.1874 22 H5*1 1.0526 -1.4888 1.2485 H 1 UNL1 0.1331 23 H5*2 2.6828 -2.1533 1.6631 H 1 UNL1 0.1261 24 H3* 4.4605 1.8172 0.8997 H 1 UNL1 0.3224 25 H 0.0672 -1.6089 -1.0892 H 1 UNL1 0.2184 26 H -3.0541 1.8337 0.4535 H 1 UNL1 0.3547 27 H -2.3102 -2.2298 -0.5585 H 1 UNL1 0.2078 28 H5* 1.6401 -3.7226 0.4340 H 1 UNL1 0.3154 @BOND 1 18 10 1 2 2 10 1 3 2 11 1 4 25 14 1 5 10 6 1 6 10 9 1 7 14 6 ar 8 14 15 ar 9 27 15 1 10 6 13 ar 11 21 11 1 12 15 16 ar 13 13 5 2 14 13 7 ar 15 20 9 1 16 4 28 1 17 4 12 1 18 11 8 1 19 11 12 1 20 16 7 ar 21 16 1 2 22 7 26 1 23 9 8 1 24 9 19 1 25 3 8 1 26 3 24 1 27 8 17 1 28 12 22 1 29 12 23 1