@MOLECULE 3-[(5z)-5-{[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1h-pyrazol-4-yl]hydrazono}-6-oxo-1,3-cyclohexadien-1-yl]benzoic acid 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9873 -1.5594 -0.7658 O.2 1 UNL1111111111 -0.3886 2 O -2.2761 0.1626 0.1588 O.2 1 UNL1111111111 -0.5817 3 O -7.5738 2.9068 -0.0055 O.3 1 UNL1111111111 -0.5659 4 O -5.7932 2.7999 -1.3306 O.2 1 UNL1111111111 -0.5055 5 N 3.8231 0.6074 -0.8910 N.ar 1 UNL1111111111 -0.3507 6 N 3.2759 1.8907 -0.5644 N.ar 1 UNL1111111111 -0.3128 7 N 0.2422 -0.0857 -0.3387 N.pl3 1 UNL1111111111 -0.1660 8 N 0.0295 -1.3573 -0.5133 N.2 1 UNL1111111111 -0.0230 9 C 5.1255 0.3483 -0.3586 C.ar 1 UNL1111111111 0.1574 10 C 1.8731 1.7486 -0.5375 C.ar 1 UNL1111111111 0.2022 11 C 1.5338 0.4115 -0.5285 C.ar 1 UNL1111111111 -0.1676 12 C 2.7641 -0.3885 -0.6995 C.ar 1 UNL1111111111 0.5681 13 C 7.0487 0.9025 0.9938 C.ar 1 UNL1111111111 0.0375 14 C 5.7522 1.1880 0.5663 C.ar 1 UNL1111111111 -0.2339 15 C 7.7166 -0.2276 0.4993 C.ar 1 UNL1111111111 -0.0134 16 C 5.7817 -0.7869 -0.8517 C.ar 1 UNL1111111111 -0.1767 17 C 7.0717 -1.0633 -0.4148 C.ar 1 UNL1111111111 -0.1425 18 C 1.0034 2.9306 -0.4369 C.3 1 UNL1111111111 -0.4637 19 C 7.7055 1.8043 1.9838 C.3 1 UNL1111111111 -0.4481 20 C 9.1045 -0.5478 0.9403 C.3 1 UNL1111111111 -0.4420 21 C -3.6665 -1.7464 0.1197 C.2 1 UNL1111111111 -0.1944 22 C -1.2083 -1.8488 -0.3559 C.2 1 UNL1111111111 -0.2216 23 C -4.8347 -0.9543 0.4951 C.ar 1 UNL1111111111 -0.0065 24 C -2.3868 -1.0496 -0.0084 C.2 1 UNL1111111111 0.4906 25 C -3.7339 -3.0855 -0.1037 C.2 1 UNL1111111111 -0.0291 26 C -1.3571 -3.2664 -0.5638 C.2 1 UNL1111111111 -0.0071 27 C -5.0882 0.2701 -0.1321 C.ar 1 UNL1111111111 -0.0532 28 C -2.5734 -3.8559 -0.4477 C.2 1 UNL1111111111 -0.2665 29 C -5.7041 -1.4115 1.4911 C.ar 1 UNL1111111111 -0.1090 30 C -6.2148 1.0102 0.2292 C.ar 1 UNL1111111111 -0.1525 31 C -6.8241 -0.6631 1.8495 C.ar 1 UNL1111111111 -0.1838 32 C -7.0867 0.5490 1.2186 C.ar 1 UNL1111111111 -0.0735 33 C -6.4482 2.2846 -0.4603 C.2 1 UNL1111111111 0.6458 34 H 3.6905 2.6199 -1.1464 H 1 UNL1111111111 0.3131 35 H 5.2284 2.0534 0.9679 H 1 UNL1111111111 0.1702 36 H 5.2818 -1.4502 -1.5601 H 1 UNL1111111111 0.1861 37 H 7.5828 -1.9485 -0.7937 H 1 UNL1111111111 0.1577 38 H 1.5517 3.8858 -0.4528 H 1 UNL1111111111 0.1751 39 H 0.4198 2.9264 0.5045 H 1 UNL1111111111 0.1927 40 H 0.2656 2.9681 -1.2607 H 1 UNL1111111111 0.1908 41 H -0.5297 0.5746 -0.0919 H 1 UNL1111111111 0.3509 42 H 7.9631 1.2623 2.9069 H 1 UNL1111111111 0.1616 43 H 8.6386 2.2273 1.5828 H 1 UNL1111111111 0.1586 44 H 7.0694 2.6502 2.2767 H 1 UNL1111111111 0.1540 45 H 9.8012 0.2675 0.6949 H 1 UNL1111111111 0.1559 46 H 9.1537 -0.7029 2.0287 H 1 UNL1111111111 0.1583 47 H 9.4996 -1.4583 0.4698 H 1 UNL1111111111 0.1539 48 H -4.6863 -3.6162 -0.0288 H 1 UNL1111111111 0.1526 49 H -0.4571 -3.8338 -0.8185 H 1 UNL1111111111 0.1681 50 H -4.4027 0.6519 -0.8968 H 1 UNL1111111111 0.1878 51 H -2.7007 -4.9231 -0.6095 H 1 UNL1111111111 0.1609 52 H -5.4978 -2.3541 1.9971 H 1 UNL1111111111 0.1528 53 H -7.4927 -1.0267 2.6269 H 1 UNL1111111111 0.1535 54 H -7.9641 1.1371 1.4946 H 1 UNL1111111111 0.1694 55 H -7.7486 3.7671 -0.4581 H 1 UNL1111111111 0.3535 @BOND 1 1 12 2 2 2 24 2 3 3 33 1 4 3 55 1 5 4 33 2 6 5 6 ar 7 5 9 1 8 5 12 ar 9 6 10 ar 10 6 34 1 11 7 8 1 12 7 11 1 13 7 41 1 14 8 22 2 15 9 14 ar 16 9 16 ar 17 10 11 ar 18 10 18 1 19 11 12 ar 20 13 14 ar 21 13 15 ar 22 13 19 1 23 14 35 1 24 15 17 ar 25 15 20 1 26 16 17 ar 27 16 36 1 28 17 37 1 29 18 38 1 30 18 39 1 31 18 40 1 32 19 42 1 33 19 43 1 34 19 44 1 35 20 45 1 36 20 46 1 37 20 47 1 38 21 23 1 39 21 24 1 40 21 25 2 41 22 24 1 42 22 26 1 43 23 27 ar 44 23 29 ar 45 25 28 1 46 25 48 1 47 26 28 2 48 26 49 1 49 27 30 ar 50 27 50 1 51 28 51 1 52 29 31 ar 53 29 52 1 54 30 32 ar 55 30 33 1 56 31 32 ar 57 31 53 1 58 32 54 1