@MOLECULE 1,3-dibutyl-5-[(2e,4e)-5-(1,3-dibutyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2,4-pentadien-1-ylidene]-2,4,6(1h,3h,5h)-pyrimidinetrione 81 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 7.3295 1.8767 -0.3663 C.3 1 UNL1 -0.0492 2 C 5.2294 -2.5674 -0.2943 C.3 1 UNL1 -0.0485 3 C -5.2716 -2.5893 0.1305 C.3 1 UNL1 -0.0504 4 C -7.2940 1.9128 0.2258 C.3 1 UNL1 -0.0543 5 C 8.0537 1.9387 0.9879 C.3 1 UNL1 -0.2992 6 C 4.8657 -2.9613 -1.7348 C.3 1 UNL1 -0.2984 7 C -5.1736 -3.0972 1.5778 C.3 1 UNL1 -0.2970 8 C -7.7135 2.2732 -1.2074 C.3 1 UNL1 -0.2978 9 C 9.3287 2.7787 0.8609 C.3 1 UNL1 -0.2459 10 C 4.9827 -4.4787 -1.9119 C.3 1 UNL1 -0.2458 11 C -5.2946 -4.6247 1.6034 C.3 1 UNL1 -0.2450 12 C -8.9929 3.1169 -1.1798 C.3 1 UNL1 -0.2466 13 C 10.0672 2.8414 2.1978 C.3 1 UNL1 -0.4368 14 C 4.6174 -4.8823 -3.3405 C.3 1 UNL1 -0.4373 15 C -5.1916 -5.1501 3.0351 C.3 1 UNL1 -0.4376 16 C -9.4439 3.4553 -2.6003 C.3 1 UNL1 -0.4364 17 H -3.9575 3.3586 0.1752 H 1 UNL1 0.3597 18 O 4.8805 2.9196 0.1867 O.2 1 UNL1 -0.4943 19 O 2.9072 -1.3663 0.3166 O.2 1 UNL1 -0.4766 20 O 7.3110 -0.8320 -0.6286 O.2 1 UNL1 -0.4935 21 O -2.8777 -1.3904 0.0486 O.2 1 UNL1 -0.4688 22 O -7.3883 -0.8121 0.2179 O.2 1 UNL1 -0.4835 23 O -4.8740 2.9560 0.1459 O.3 1 UNL1 -0.4583 24 C 3.6873 0.8770 0.2003 C.2 1 UNL1 -0.3484 25 C -3.6767 0.8586 0.0756 C.ar 1 UNL1 -0.4454 26 C 4.8930 1.7133 0.0629 C.2 1 UNL1 0.6088 27 C 3.8154 -0.5836 0.1465 C.2 1 UNL1 0.6177 28 C 6.2437 -0.3284 -0.3563 C.2 1 UNL1 0.7170 29 C -3.7803 -0.5887 0.0747 C.ar 1 UNL1 0.6394 30 C -4.8328 1.6072 0.1347 C.ar 1 UNL1 0.5276 31 C -6.2680 -0.3573 0.1752 C.ar 1 UNL1 0.7000 32 C 2.5006 1.5141 0.3578 C.2 1 UNL1 0.0992 33 C -2.3744 1.4818 -0.0028 C.2 1 UNL1 -0.0701 34 C 1.2131 0.8785 0.4960 C.2 1 UNL1 -0.2376 35 C -1.2254 0.8877 0.3703 C.2 1 UNL1 -0.1806 36 C 0.0637 1.5417 0.2529 C.2 1 UNL1 -0.0551 37 N 6.0957 1.0680 -0.2588 N.am 1 UNL1 -0.5487 38 N 5.0990 -1.1040 -0.1131 N.am 1 UNL1 -0.5553 39 N -5.1118 -1.1176 0.0875 N.ar 1 UNL1 -0.5507 40 N -6.0871 1.0612 0.2178 N.ar 1 UNL1 -0.4658 41 H 2.4998 2.6211 0.3767 H 1 UNL1 0.1725 42 H -2.3598 2.4971 -0.4137 H 1 UNL1 0.1267 43 H 7.0558 2.9005 -0.7143 H 1 UNL1 0.1628 44 H 7.9890 1.4256 -1.1443 H 1 UNL1 0.1603 45 H 4.5545 -3.0753 0.4344 H 1 UNL1 0.1621 46 H 6.2730 -2.8744 -0.0514 H 1 UNL1 0.1613 47 H -4.4703 -3.0452 -0.5000 H 1 UNL1 0.1681 48 H -6.2513 -2.8670 -0.3220 H 1 UNL1 0.1588 49 H -7.0912 2.8294 0.8259 H 1 UNL1 0.1578 50 H -8.1137 1.3552 0.7436 H 1 UNL1 0.1741 51 H 1.1996 -0.1814 0.7889 H 1 UNL1 0.2095 52 H -1.2150 -0.1367 0.7659 H 1 UNL1 0.1958 53 H 0.0626 2.5898 -0.0567 H 1 UNL1 0.1411 54 H 7.3845 2.3695 1.7569 H 1 UNL1 0.1513 55 H 8.3010 0.9155 1.3323 H 1 UNL1 0.1547 56 H 3.8349 -2.6286 -1.9676 H 1 UNL1 0.1553 57 H 5.5283 -2.4388 -2.4506 H 1 UNL1 0.1507 58 H -4.2082 -2.7834 2.0228 H 1 UNL1 0.1578 59 H -5.9644 -2.6376 2.1995 H 1 UNL1 0.1480 60 H -6.9017 2.8228 -1.7201 H 1 UNL1 0.1504 61 H -7.8799 1.3500 -1.7979 H 1 UNL1 0.1584 62 H 9.9913 2.3492 0.0848 H 1 UNL1 0.1374 63 H 9.0777 3.8013 0.5198 H 1 UNL1 0.1351 64 H 6.0113 -4.8131 -1.6769 H 1 UNL1 0.1360 65 H 4.3191 -4.9970 -1.1932 H 1 UNL1 0.1363 66 H -6.2561 -4.9392 1.1541 H 1 UNL1 0.1353 67 H -4.5000 -5.0780 0.9790 H 1 UNL1 0.1387 68 H -9.7987 2.5709 -0.6507 H 1 UNL1 0.1409 69 H -8.8251 4.0478 -0.6053 H 1 UNL1 0.1345 70 H 9.4445 3.2916 2.9790 H 1 UNL1 0.1433 71 H 10.3566 1.8417 2.5419 H 1 UNL1 0.1449 72 H 10.9810 3.4402 2.1195 H 1 UNL1 0.1391 73 H 3.5950 -4.5780 -3.5929 H 1 UNL1 0.1446 74 H 5.2892 -4.4192 -4.0721 H 1 UNL1 0.1437 75 H 4.6804 -5.9674 -3.4757 H 1 UNL1 0.1389 76 H -4.2341 -4.8775 3.4941 H 1 UNL1 0.1453 77 H -5.9881 -4.7470 3.6703 H 1 UNL1 0.1430 78 H -5.2698 -6.2426 3.0635 H 1 UNL1 0.1407 79 H -8.6824 4.0304 -3.1387 H 1 UNL1 0.1431 80 H -9.6467 2.5491 -3.1834 H 1 UNL1 0.1477 81 H -10.3629 4.0527 -2.5934 H 1 UNL1 0.1432 @BOND 1 74 14 1 2 73 14 1 3 75 14 1 4 14 10 1 5 80 16 1 6 79 16 1 7 16 81 1 8 16 12 1 9 57 6 1 10 56 6 1 11 10 6 1 12 10 64 1 13 10 65 1 14 61 8 1 15 6 2 1 16 60 8 1 17 8 12 1 18 8 4 1 19 12 68 1 20 12 69 1 21 44 1 1 22 43 1 1 23 20 28 2 24 47 3 1 25 42 33 1 26 1 37 1 27 1 5 1 28 28 37 am 29 28 38 am 30 48 3 1 31 2 38 1 32 2 46 1 33 2 45 1 34 37 26 am 35 38 27 am 36 53 36 1 37 33 25 1 38 33 35 2 39 21 29 2 40 26 18 2 41 26 24 1 42 29 25 ar 43 29 39 ar 44 25 30 ar 45 62 9 1 46 39 3 1 47 39 31 ar 48 3 7 1 49 30 23 1 50 30 40 ar 51 23 17 1 52 27 24 1 53 27 19 2 54 31 40 ar 55 31 22 2 56 24 32 2 57 40 4 1 58 4 50 1 59 4 49 1 60 36 35 1 61 36 34 2 62 32 41 1 63 32 34 1 64 35 52 1 65 34 51 1 66 63 9 1 67 9 5 1 68 9 13 1 69 67 11 1 70 5 55 1 71 5 54 1 72 66 11 1 73 7 11 1 74 7 58 1 75 7 59 1 76 11 15 1 77 72 13 1 78 13 71 1 79 13 70 1 80 15 78 1 81 15 76 1 82 15 77 1