@MOLECULE 3-[(5e)-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 MULLIKEN_CHARGES @ATOM 1 C 6.4821 0.5004 0.4835 C.ar 1 UNL1 -0.1963 2 C 6.1625 -1.5383 -0.8032 C.ar 1 UNL1 -0.2127 3 C 7.5026 -1.4930 -1.1768 C.ar 1 UNL1 -0.1434 4 C -6.0800 0.2902 -0.4072 C.ar 1 UNL1 -0.0850 5 C -5.1326 -0.7818 1.5410 C.ar 1 UNL1 -0.0680 6 C -6.2911 -1.5405 1.6922 C.ar 1 UNL1 -0.1882 7 C -7.3492 -1.3903 0.7990 C.ar 1 UNL1 -0.0668 8 C 1.1361 -2.3648 0.1365 C.3 1 UNL1 -0.4633 9 C 8.6844 1.6571 0.5713 C.3 1 UNL1 -0.4459 10 C 9.7667 -0.4418 -1.1593 C.3 1 UNL1 -0.4421 11 H 3.8290 -2.4871 0.8654 H 1 UNL1 0.3119 12 H 1.1786 1.8756 -0.1290 H 1 UNL1 0.3064 13 C 5.6585 -0.5408 0.0347 C.ar 1 UNL1 0.1580 14 C 7.8195 0.5391 0.0968 C.ar 1 UNL1 0.0373 15 C 8.3373 -0.4659 -0.7364 C.ar 1 UNL1 -0.0111 16 C -5.0232 0.1423 0.4943 C.ar 1 UNL1 -0.0217 17 C -7.2382 -0.4739 -0.2481 C.ar 1 UNL1 -0.1548 18 O 3.8298 1.7350 0.3014 O.2 1 UNL1 -0.4601 19 O -2.4538 -0.9406 0.6880 O.2 1 UNL1 -0.4549 20 O -8.3895 0.5222 -2.1140 O.2 1 UNL1 -0.5090 21 O -9.3528 -1.1489 -1.0079 O.3 1 UNL1 -0.5618 22 C -8.3249 -0.2798 -1.2162 C.2 1 UNL1 0.6446 23 C 2.1865 -1.3434 0.2022 C.ar 1 UNL1 0.2547 24 C 2.0978 0.0313 0.1538 C.ar 1 UNL1 -0.1764 25 C 3.4526 0.5948 0.2911 C.ar 1 UNL1 0.5552 26 C -3.8144 0.9494 0.3384 C.2 1 UNL1 -0.1538 27 C -1.2980 1.0638 0.1902 C.2 1 UNL1 -0.1729 28 C -2.5159 0.2402 0.4270 C.2 1 UNL1 0.4871 29 H -10.0931 -1.0345 -1.6533 H 1 UNL1 0.3556 30 C -3.8652 2.2825 0.1205 C.2 1 UNL1 -0.0736 31 C -1.4476 2.4865 -0.0181 C.2 1 UNL1 -0.1200 32 C -2.6666 3.0676 -0.0472 C.2 1 UNL1 -0.1848 33 N -0.1836 0.3552 0.2133 N.2 1 UNL1 -0.0590 34 N 0.9952 0.8737 -0.0490 N.pl3 1 UNL1 -0.2097 35 N 4.3149 -0.5432 0.5253 N.ar 1 UNL1 -0.3327 36 N 3.5516 -1.7260 0.2429 N.ar 1 UNL1 -0.3250 37 H 6.0698 1.2830 1.1244 H 1 UNL1 0.1875 38 H 5.5203 -2.3329 -1.1769 H 1 UNL1 0.1704 39 H 7.8987 -2.2709 -1.8287 H 1 UNL1 0.1543 40 H 1.4556 -3.3686 0.4413 H 1 UNL1 0.1624 41 H 0.2562 -2.0822 0.7606 H 1 UNL1 0.2211 42 H 0.7210 -2.4435 -0.8889 H 1 UNL1 0.1976 43 H 9.5700 1.2835 1.1057 H 1 UNL1 0.1582 44 H 9.0425 2.2663 -0.2728 H 1 UNL1 0.1616 45 H 8.1590 2.3384 1.2556 H 1 UNL1 0.1600 46 H 10.4420 -0.5039 -0.2928 H 1 UNL1 0.1574 47 H 10.0265 -1.2734 -1.8276 H 1 UNL1 0.1519 48 H 10.0098 0.4884 -1.6955 H 1 UNL1 0.1595 49 H -4.8206 2.8113 0.0665 H 1 UNL1 0.1627 50 H -0.5452 3.0819 -0.1510 H 1 UNL1 0.1450 51 H -6.0036 0.9929 -1.2416 H 1 UNL1 0.1757 52 H -2.7851 4.1391 -0.2005 H 1 UNL1 0.1607 53 H -4.2999 -0.9133 2.2360 H 1 UNL1 0.1700 54 H -6.3664 -2.2569 2.5080 H 1 UNL1 0.1566 55 H -8.2574 -1.9858 0.9137 H 1 UNL1 0.1697 @BOND 1 20 22 2 2 39 3 1 3 47 10 1 4 48 10 1 5 29 21 1 6 51 4 1 7 22 21 1 8 22 17 1 9 38 2 1 10 3 2 ar 11 3 15 ar 12 10 15 1 13 10 46 1 14 42 8 1 15 2 13 ar 16 15 14 ar 17 4 17 ar 18 4 16 ar 19 44 9 1 20 17 7 ar 21 52 32 1 22 50 31 1 23 12 34 1 24 34 24 1 25 34 33 1 26 32 31 2 27 32 30 1 28 31 27 1 29 13 1 ar 30 13 35 1 31 49 30 1 32 14 1 ar 33 14 9 1 34 30 26 2 35 8 23 1 36 8 40 1 37 8 41 1 38 24 23 ar 39 24 25 ar 40 27 33 2 41 27 28 1 42 23 36 ar 43 36 35 ar 44 36 11 1 45 25 18 2 46 25 35 ar 47 26 28 1 48 26 16 1 49 28 19 2 50 1 37 1 51 16 5 ar 52 9 43 1 53 9 45 1 54 7 55 1 55 7 6 ar 56 5 6 ar 57 5 53 1 58 6 54 1