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Showing structure for CHEM045489: 1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone
122937 -OEChem-10101916273D 78 82 0 0 0 0 0 0 0999 V2000 -2.6714 2.5547 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 2.5547 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -0.0515 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -0.0515 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 1.2419 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 1.2419 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 0.0284 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 0.0284 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -1.1398 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.1399 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 -1.6864 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -1.6866 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 -1.6855 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -1.6855 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 2.5150 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 2.5149 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 3.7880 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 3.7880 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -1.1786 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 -1.1786 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -1.1299 2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -1.1302 -2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -1.1271 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.1270 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 -2.7667 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -2.7669 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -2.7657 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -2.7657 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -3.3063 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 -3.3063 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 5.0014 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 5.0015 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -0.0216 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -0.0219 -3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 -0.0180 -3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -0.0179 3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -4.4601 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -4.4603 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 6.2084 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 0.8390 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 0.8390 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -2.1390 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -2.1390 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 -1.9333 3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -0.7636 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -1.9336 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.7639 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -1.9295 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -0.7611 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -1.9293 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -0.7609 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -3.1874 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -3.1901 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 -3.1854 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -3.1878 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 5.0311 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 5.0311 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 0.8231 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 0.3477 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 -0.3827 3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 0.3475 -3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 0.8228 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6323 -0.3831 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 0.8257 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 0.3527 -3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6336 -0.3788 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 0.8257 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.3529 3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -0.3788 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 -5.0945 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 -5.0940 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4467 -4.0992 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -4.4375 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -5.4021 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -4.4384 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 7.1496 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 7.1497 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 41 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 23 1 0 0 0 0 13 27 2 0 0 0 0 14 24 1 0 0 0 0 14 28 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 31 2 0 0 0 0 18 32 2 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 33 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 34 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 35 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 36 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 31 57 1 0 0 0 0 32 40 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122937 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.57 10 0.1 11 -0.14 12 -0.14 13 -0.14 14 -0.14 15 0.4 16 0.4 17 0.09 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.6 30 -0.14 31 -0.15 32 -0.15 37 0.14 38 0.14 39 -0.15 4 -0.6 40 -0.15 41 0.4 42 0.4 43 0.15 44 0.15 5 0.09 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.09 7 0.1 77 0.15 78 0.15 8 0.1 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 33 hydrophobe 1 34 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 1 4 cation 1 4 donor 6 10 12 14 26 28 30 rings 6 17 18 31 32 39 40 rings 6 5 6 15 16 17 18 rings 6 5 6 7 8 19 20 rings 6 9 11 13 25 27 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 6 > <PUBCHEM_CONFORMER_ID> 0001E03900000001 > <PUBCHEM_MMFF94_ENERGY> 157.4567 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.164 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410856559645369635 10462674 125 16555612175932672559 11049842 53 16195983849070174063 11377469 6 17844834609548895803 11434127 23 10882273945247682298 11488393 25 18047737476359325201 11763715 3 18264793032970684972 11991303 11 17825389575156590861 12107183 9 18198646418461263377 12160290 23 17900817154478737701 12422481 6 17418104182648869751 12788726 201 18044962106920158432 13782708 43 17896031208898745803 15131766 46 16157983605858870932 15200665 1 17978232655957245536 15484559 13 17619356841198069348 1813 80 18272093820006667295 19304671 126 17323459429507019639 19311894 1 18338232657690857787 2260408 40 17774442805581082634 24771750 20 17611468923321236212 3383291 50 17906451030732598049 5223283 242 18337941364756772781 613672 6 18266714987580289094 6673363 416 18412273823062936396 6695519 79 16898793073082745763 6700243 42 17770537199051548790 > <PUBCHEM_SHAPE_MULTIPOLES> 801.48 13.87 8.18 2.5 0 14.45 0 -24.92 0 0 0 0 -1.36 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1756.849 > <PUBCHEM_SHAPE_VOLUME> 434.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045489: 1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone
