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Showing structure for CHEM020523: 4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
83119 -OEChem-10091914563D 57 60 0 0 0 0 0 0 0999 V2000 4.6591 0.4421 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 0.4089 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -4.9491 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -4.9810 -0.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 3.5616 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 2.7368 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 2.6867 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 4.5355 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 4.5290 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 1.8487 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 1.8365 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.8542 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 2.8407 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 1.0779 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 1.0575 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 2.0834 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 2.0617 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.1953 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 1.1701 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -0.9005 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -0.9333 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -1.6390 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -1.6635 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -1.4681 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 -1.5087 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -2.9912 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -3.0155 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -2.8203 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -2.8607 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 -3.5818 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 -3.6139 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.1536 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 5.2299 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 4.0099 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 5.2695 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 3.9981 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 5.0861 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 1.7406 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 1.7384 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 3.5290 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 3.5094 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 0.4112 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 0.3877 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 2.1782 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 2.1518 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -1.2084 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 -1.2267 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 -0.8762 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 -0.9233 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -3.5753 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -3.5931 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2946 -3.2689 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 -3.3155 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -5.5013 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -5.3780 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -5.4155 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -5.5271 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 30 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 31 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 31 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83119 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 2 37 41 35 36 56 46 10 43 57 30 13 4 16 38 33 5 19 54 7 25 49 31 14 42 58 53 27 22 55 47 29 17 44 40 52 12 51 45 59 28 18 24 15 48 11 23 9 3 8 39 32 50 20 6 34 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.17 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 0.1 31 0.1 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.29 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 56 0.4 57 0.4 6 -0.14 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 5 8 9 hydrophobe 6 20 22 24 26 28 30 rings 6 21 23 25 27 29 31 rings 6 6 10 12 14 16 18 rings 6 7 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000144AF00000001 > <PUBCHEM_MMFF94_ENERGY> 149.4489 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.821 > <PUBCHEM_SHAPE_FINGERPRINT> 10254770 206 18119516640325807931 10305334 12 17981610369031692531 10622 236 18412259571321977375 10928967 22 18266765565114725058 11136131 41 18046336698951266200 117089 54 18410864273470515086 11963148 33 17900540082972861338 12107183 9 18270697411098008137 12174731 88 18192991517467672466 12969540 37 18267865175654239513 12977781 61 18194651895990127149 1361 2 17474668833281041835 14866123 147 18268714918529116857 15250474 111 18410581698991862142 15320291 9 18410572872814054594 15320467 1 17906172106802975982 15803439 3 16813456161040031973 16628084 112 18408610267113576363 19246450 95 17983878696196948049 19301676 85 18337103463703387671 19315092 285 17846215621770121808 19319366 153 17835524095488450708 20156587 191 17830162869325976351 20764821 26 18336562550488040530 20775530 9 18410020939408490673 21049683 118 15188284495413635273 21133410 52 18195241355593633308 21703447 108 17913771897399949337 23559900 14 18268984470655170345 24893989 43 17124243465033525447 25222932 49 18127695044167912356 3146121 3 18408884015761256370 32027 91 18340475742937401641 3246872 21 18409730642833406306 325973 47 18121785190337964811 3383291 50 17835235645627347105 4017518 198 17401203370179761588 4435113 14 17127348082607610550 463206 1 18409739451652458033 484985 159 18120932802622719205 5309563 4 18341615978901376350 56633871 153 18338525140410655745 5951187 136 10841735483790637812 6201320 77 17389135470857945203 7970288 3 18410853265399880032 > <PUBCHEM_SHAPE_MULTIPOLES> 616.26 13.5 7.76 1.22 0.44 2.89 0 19.23 -0.02 -0.18 0.01 0 -0.76 -2.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1360.771 > <PUBCHEM_SHAPE_VOLUME> 332.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020523: 4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
