@MOLECULE 3-(2-deoxy-beta-d-erythro-pentofuranosyl)-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3h)-one 39 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* -3.0923 -0.1297 -1.1148 O.3 1 UNL1 -0.4121 2 O3* -4.1788 -2.4879 0.9532 O.3 1 UNL1 -0.5441 3 O5* -4.9532 1.8227 -0.2395 O.3 1 UNL1 -0.5179 4 O 2.9410 2.5601 0.7727 O.2 1 UNL1 -0.4350 5 N -0.8767 0.3073 -0.6201 N.ar 1 UNL1 -0.3934 6 N 3.0967 0.3460 0.3339 N.ar 1 UNL1 -0.5610 7 N 1.1861 -1.0418 -0.2427 N.ar 1 UNL1 -0.4869 8 N -0.0216 2.3529 -0.1251 N.ar 1 UNL1 -0.2620 9 N 3.2877 -1.9603 -0.3928 N.2 1 UNL1 -0.5403 10 C1* -1.8505 -0.7524 -0.9294 C.3 1 UNL1 0.3176 11 C2* -1.9809 -1.7600 0.2255 C.3 1 UNL1 -0.4089 12 C3* -3.3021 -1.3855 0.9240 C.3 1 UNL1 0.1239 13 C4* -3.9755 -0.3628 -0.0117 C.3 1 UNL1 0.0320 14 C 0.4614 0.1289 -0.3083 C.ar 1 UNL1 0.2482 15 C5* -4.2546 0.9855 0.6538 C.3 1 UNL1 -0.0509 16 C 0.9809 1.4047 0.0083 C.ar 1 UNL1 -0.1784 17 C -1.1215 1.7044 -0.4983 C.ar 1 UNL1 0.0965 18 C 2.6020 -0.8970 -0.1089 C.ar 1 UNL1 0.5343 19 C 4.5370 0.3766 0.6674 C.3 1 UNL1 -0.0468 20 C 2.3626 1.5715 0.4011 C.ar 1 UNL1 0.6335 21 C 5.3325 -0.5396 -0.2747 C.3 1 UNL1 -0.3414 22 C 4.7327 -1.9567 -0.2414 C.3 1 UNL1 -0.0683 23 H1* -1.5973 -1.1984 -1.9250 H 1 UNL1 0.1607 24 H2*1 -1.1265 -1.7323 0.9245 H 1 UNL1 0.1818 25 H2*2 -2.0350 -2.7977 -0.1579 H 1 UNL1 0.1837 26 H3* -3.1505 -1.0104 1.9555 H 1 UNL1 0.1326 27 H4* -4.8935 -0.7821 -0.4913 H 1 UNL1 0.1869 28 H5*1 -3.3340 1.4972 0.9904 H 1 UNL1 0.1360 29 H5*2 -4.9527 0.8838 1.5091 H 1 UNL1 0.1580 30 H -2.0812 2.1390 -0.7204 H 1 UNL1 0.2008 31 H 0.8624 -1.8932 -0.6965 H 1 UNL1 0.3378 32 H 4.6621 0.0614 1.7284 H 1 UNL1 0.1463 33 H 4.9071 1.4286 0.5923 H 1 UNL1 0.1764 34 H3* -3.9085 -3.1380 1.6324 H 1 UNL1 0.3233 35 H 6.3965 -0.5555 0.0161 H 1 UNL1 0.1542 36 H 5.3024 -0.1409 -1.3080 H 1 UNL1 0.1633 37 H 5.1447 -2.5808 -1.0695 H 1 UNL1 0.1550 38 H 4.9964 -2.4763 0.7089 H 1 UNL1 0.1452 39 H5* -4.4653 1.8846 -1.0896 H 1 UNL1 0.3191 @BOND 1 23 10 1 2 36 21 1 3 1 10 1 4 1 13 1 5 39 3 1 6 37 22 1 7 10 5 1 8 10 11 1 9 30 17 1 10 31 7 1 11 5 17 ar 12 5 14 ar 13 17 8 ar 14 27 13 1 15 9 22 1 16 9 18 2 17 14 7 ar 18 14 16 ar 19 21 22 1 20 21 35 1 21 21 19 1 22 7 18 ar 23 22 38 1 24 3 15 1 25 25 11 1 26 8 16 ar 27 18 6 ar 28 13 15 1 29 13 12 1 30 16 20 ar 31 11 12 1 32 11 24 1 33 6 20 ar 34 6 19 1 35 20 4 2 36 33 19 1 37 15 28 1 38 15 29 1 39 19 32 1 40 12 2 1 41 12 26 1 42 2 34 1