@MOLECULE 3-(2-deoxy-alpha-d-erythro-pentofuranosyl)pyrimido[1,2-a]purin-10(3h)-one 35 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 2.4529 1.0142 0.3938 O.3 1 UNL1 -0.4074 2 O3* 3.9735 -1.5559 -1.1063 O.3 1 UNL1 -0.5640 3 O5* 5.0688 1.0755 2.2195 O.3 1 UNL1 -0.5368 4 O -3.2267 -2.4168 0.8431 O.2 1 UNL1 -0.4117 5 N 0.7300 -0.3144 -0.4211 N.ar 1 UNL1 -0.3496 6 N -0.1369 -2.2920 0.2976 N.ar 1 UNL1 -0.2783 7 N -1.3290 1.0393 -0.4661 N.ar 1 UNL1 -0.4610 8 N -3.2839 -0.2278 0.2084 N.ar 1 UNL1 -0.4998 9 N -3.3991 2.1139 -0.4569 N.ar 1 UNL1 -0.3904 10 C1* 1.6965 0.7287 -0.7597 C.3 1 UNL1 0.3096 11 C3* 3.9467 -0.1440 -1.0760 C.3 1 UNL1 0.1224 12 C2* 2.6793 0.2573 -1.8451 C.3 1 UNL1 -0.3711 13 C4* 3.7097 0.3376 0.3751 C.3 1 UNL1 -0.0060 14 C5* 4.7310 1.3614 0.8818 C.3 1 UNL1 -0.0309 15 C -0.6259 -0.1120 -0.2368 C.ar 1 UNL1 0.2840 16 C 0.9803 -1.6700 -0.0641 C.ar 1 UNL1 0.1178 17 C -1.1630 -1.3547 0.2014 C.ar 1 UNL1 -0.2148 18 C -2.5553 -1.4982 0.4666 C.ar 1 UNL1 0.6236 19 C -2.6347 0.9743 -0.2433 C.ar 1 UNL1 0.5263 20 C -4.6545 -0.2170 0.4167 C.ar 1 UNL1 0.1671 21 C -5.3839 0.9182 0.1992 C.ar 1 UNL1 -0.3831 22 C -4.6934 2.0885 -0.2470 C.ar 1 UNL1 0.1708 23 H1* 1.1476 1.6835 -0.9847 H 1 UNL1 0.1911 24 H2*1 2.8771 1.0574 -2.5768 H 1 UNL1 0.1686 25 H2*2 2.2887 -0.5999 -2.4324 H 1 UNL1 0.1976 26 H3* 4.8765 0.2429 -1.5337 H 1 UNL1 0.1284 27 H4* 3.6198 -0.5229 1.0777 H 1 UNL1 0.1672 28 H5*1 4.3426 2.3956 0.8040 H 1 UNL1 0.1438 29 H5*2 5.7040 1.2938 0.3619 H 1 UNL1 0.1435 30 H 1.9716 -2.1008 -0.1192 H 1 UNL1 0.2143 31 H3* 4.8071 -1.9064 -0.7329 H 1 UNL1 0.3282 32 H5* 4.2907 1.2018 2.8047 H 1 UNL1 0.3236 33 H -5.1070 -1.1643 0.7618 H 1 UNL1 0.2055 34 H -6.4567 0.9464 0.3569 H 1 UNL1 0.1891 35 H -5.2395 3.0269 -0.4322 H 1 UNL1 0.1824 @BOND 1 24 12 1 2 25 12 1 3 12 11 1 4 12 10 1 5 26 11 1 6 2 11 1 7 2 31 1 8 11 13 1 9 23 10 1 10 10 5 1 11 10 1 1 12 7 19 ar 13 7 15 ar 14 9 22 ar 15 9 19 ar 16 35 22 1 17 5 15 ar 18 5 16 ar 19 22 21 ar 20 19 8 ar 21 15 17 ar 22 30 16 1 23 16 6 ar 24 21 34 1 25 21 20 ar 26 17 6 ar 27 17 18 ar 28 8 20 ar 29 8 18 ar 30 29 14 1 31 13 1 1 32 13 14 1 33 13 27 1 34 20 33 1 35 18 4 2 36 28 14 1 37 14 3 1 38 3 32 1