@MOLECULE 5-ethynyl-1-(beta-d-glucopyranosyl)-2,4(1h,3h)-pyrimidinedione 35 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 0.8970 -0.3542 -0.1243 N.ar 1 UNL1 -0.4492 2 C 1.0251 -0.1286 1.2750 C.ar 1 UNL1 0.7160 3 O 0.0742 -0.1811 2.0213 O.2 1 UNL1 -0.4923 4 N 2.3153 0.1184 1.7404 N.ar 1 UNL1 -0.6310 5 C 3.4831 0.1711 0.9256 C.ar 1 UNL1 0.6160 6 O 4.5255 0.4127 1.4789 O.2 1 UNL1 -0.4415 7 C 3.2485 -0.0773 -0.4982 C.ar 1 UNL1 -0.2374 8 C 1.9883 -0.3012 -0.9708 C.ar 1 UNL1 0.1625 9 C 4.3635 -0.0703 -1.3446 C.1 1 UNL1 -0.0531 10 C 5.3363 -0.0614 -2.0676 C.1 1 UNL1 -0.1637 11 C -0.4583 -0.3755 -0.6955 C.3 1 UNL1 0.2910 12 C -1.2972 -1.5537 -0.1382 C.3 1 UNL1 0.0603 13 O -0.9351 -2.6229 -0.9882 O.3 1 UNL1 -0.5589 14 C -2.8046 -1.2893 -0.2916 C.3 1 UNL1 0.0717 15 O -3.4111 -2.2745 0.5180 O.3 1 UNL1 -0.5531 16 C -3.1644 0.1151 0.2217 C.3 1 UNL1 0.0385 17 O -4.5224 0.2688 -0.1380 O.3 1 UNL1 -0.5532 18 C -2.3129 1.1564 -0.5240 C.3 1 UNL1 0.0228 19 O -0.9387 0.8928 -0.2981 O.3 1 UNL1 -0.4459 20 C -2.4719 2.5707 0.0622 C.3 1 UNL1 -0.0216 21 O -1.7442 3.4877 -0.7224 O.3 1 UNL1 -0.5248 22 H 2.4246 0.2764 2.7476 H 1 UNL1 0.3489 23 H 1.7936 -0.4763 -2.0400 H 1 UNL1 0.1841 24 H 6.1651 -0.0522 -2.6760 H 1 UNL1 0.1876 25 H -0.4138 -0.4213 -1.8156 H 1 UNL1 0.1542 26 H -1.0462 -1.8176 0.9170 H 1 UNL1 0.1855 27 H -1.4198 -3.4366 -0.7190 H 1 UNL1 0.3450 28 H -3.1526 -1.4428 -1.3396 H 1 UNL1 0.1536 29 H -4.3757 -2.0950 0.5901 H 1 UNL1 0.3384 30 H -3.0488 0.1837 1.3261 H 1 UNL1 0.1593 31 H -4.9211 1.0403 0.3116 H 1 UNL1 0.3254 32 H -2.5142 1.1494 -1.6179 H 1 UNL1 0.1527 33 H -3.5141 2.9300 -0.0085 H 1 UNL1 0.1456 34 H -2.1153 2.6214 1.1089 H 1 UNL1 0.1410 35 H -0.7977 3.2179 -0.7354 H 1 UNL1 0.3257 @BOND 1 24 10 1 2 10 9 3 3 23 8 1 4 25 11 1 5 32 18 1 6 9 7 1 7 28 14 1 8 13 27 1 9 13 12 1 10 8 7 ar 11 8 1 ar 12 35 21 1 13 21 20 1 14 11 19 1 15 11 12 1 16 11 1 1 17 18 19 1 18 18 20 1 19 18 16 1 20 7 5 ar 21 14 12 1 22 14 16 1 23 14 15 1 24 12 26 1 25 17 16 1 26 17 31 1 27 1 2 ar 28 33 20 1 29 20 34 1 30 16 30 1 31 15 29 1 32 5 6 2 33 5 4 ar 34 2 4 ar 35 2 3 2 36 4 22 1