@MOLECULE 1-(beta-d-glucopyranosyl)-5-(1-pentyn-1-yl)-2,4(1h,3h)-pyrimidinedione 44 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 0.0282 0.3810 -0.2259 N.ar 1 UNL1 -0.4543 2 C 0.3188 1.6642 -0.7589 C.ar 1 UNL1 0.7142 3 O 1.4433 1.9939 -1.0610 O.2 1 UNL1 -0.4928 4 N -0.7748 2.5125 -0.9321 N.ar 1 UNL1 -0.6325 5 C -2.1332 2.1634 -0.6736 C.ar 1 UNL1 0.6173 6 O -2.9599 3.0199 -0.8639 O.2 1 UNL1 -0.4476 7 C -2.3344 0.7887 -0.2126 C.ar 1 UNL1 -0.2128 8 C -1.2689 -0.0329 0.0160 C.ar 1 UNL1 0.1525 9 C -3.6446 0.3336 -0.0394 C.1 1 UNL1 -0.1128 10 C -4.7772 -0.0843 0.0886 C.1 1 UNL1 -0.0306 11 C -6.1041 -0.5998 0.2393 C.3 1 UNL1 -0.2447 12 C 1.1447 -0.5188 0.0904 C.3 1 UNL1 0.2884 13 C -6.0677 -2.0049 0.8738 C.3 1 UNL1 -0.2377 14 C -7.4793 -2.5483 1.0763 C.3 1 UNL1 -0.4435 15 C 1.8710 -0.9817 -1.2014 C.3 1 UNL1 0.0568 16 O 1.0379 -2.0158 -1.6815 O.3 1 UNL1 -0.5588 17 C 3.2528 -1.5676 -0.8716 C.3 1 UNL1 0.0524 18 O 3.8907 -1.6739 -2.1288 O.3 1 UNL1 -0.5522 19 C 4.0441 -0.6098 0.0356 C.3 1 UNL1 0.0464 20 O 5.1772 -1.3306 0.4789 O.3 1 UNL1 -0.5532 21 C 3.2042 -0.3082 1.2908 C.3 1 UNL1 0.0343 22 O 1.9746 0.2874 0.9013 O.3 1 UNL1 -0.4255 23 C 3.8420 0.7817 2.1676 C.3 1 UNL1 -0.0150 24 O 3.0556 0.9690 3.3232 O.3 1 UNL1 -0.5306 25 H -0.5802 3.4514 -1.2925 H 1 UNL1 0.3468 26 H -1.4005 -1.0627 0.3796 H 1 UNL1 0.1836 27 H -6.7261 0.0834 0.8651 H 1 UNL1 0.1663 28 H -6.6237 -0.6428 -0.7478 H 1 UNL1 0.1653 29 H 0.7829 -1.4009 0.6810 H 1 UNL1 0.1513 30 H -5.4808 -2.6908 0.2342 H 1 UNL1 0.1396 31 H -5.5338 -1.9625 1.8426 H 1 UNL1 0.1402 32 H -8.0651 -1.9037 1.7423 H 1 UNL1 0.1459 33 H -8.0236 -2.6278 0.1284 H 1 UNL1 0.1455 34 H -7.4581 -3.5482 1.5257 H 1 UNL1 0.1433 35 H 1.9481 -0.1749 -1.9679 H 1 UNL1 0.1798 36 H 1.4237 -2.3959 -2.5034 H 1 UNL1 0.3435 37 H 3.1766 -2.5837 -0.4220 H 1 UNL1 0.1503 38 H 4.7472 -2.1395 -2.0304 H 1 UNL1 0.3280 39 H 4.3368 0.3136 -0.5072 H 1 UNL1 0.1562 40 H 6.0030 -0.9229 0.1521 H 1 UNL1 0.3262 41 H 3.0026 -1.2296 1.8805 H 1 UNL1 0.1514 42 H 4.8283 0.4635 2.5551 H 1 UNL1 0.1556 43 H 3.9309 1.7451 1.6301 H 1 UNL1 0.1382 44 H 2.1348 1.1827 3.0503 H 1 UNL1 0.3256 @BOND 1 36 16 1 2 18 38 1 3 18 17 1 4 35 15 1 5 16 15 1 6 25 4 1 7 15 17 1 8 15 12 1 9 3 2 2 10 4 2 ar 11 4 5 ar 12 17 37 1 13 17 19 1 14 6 5 2 15 2 1 ar 16 28 11 1 17 5 7 ar 18 39 19 1 19 1 8 ar 20 1 12 1 21 7 9 1 22 7 8 ar 23 9 10 3 24 8 26 1 25 19 20 1 26 19 21 1 27 10 11 1 28 12 29 1 29 12 22 1 30 33 14 1 31 40 20 1 32 30 13 1 33 11 27 1 34 11 13 1 35 13 14 1 36 13 31 1 37 22 21 1 38 14 34 1 39 14 32 1 40 21 41 1 41 21 23 1 42 43 23 1 43 23 42 1 44 23 24 1 45 44 24 1