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Showing structure for CHEM044731: ferrate(4-), hexakis(cyano-C)-, methylated 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]benzenamine copper(2+) salts
88001 -OEChem-10101915573D 37 40 0 0 0 0 0 0 0999 V2000 -1.5703 -3.7952 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 2.0355 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -2.0742 -0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 0.4707 0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -0.3203 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 -1.3921 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 1.3107 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -0.5616 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 0.2387 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 1.0704 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 -1.1519 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -2.7054 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -1.8719 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -2.9415 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 2.6240 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 0.4801 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 0.5633 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 2.8600 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 1.7904 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 1.3656 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -0.1465 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 1.4578 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -0.0543 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 0.7478 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -2.0989 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -3.9585 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 1.2883 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 3.4768 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 -0.3353 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 3.8792 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 1.9770 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 1.9235 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -0.7586 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -3.5259 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 2.0825 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -0.6022 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 0.8207 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 34 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88001 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.53 10 0.4 11 0.4 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 37 0.15 4 -0.6 5 0.09 6 0.09 7 0.09 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 17 20 21 22 23 24 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 13 14 rings 6 7 9 15 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 12 > <PUBCHEM_CONFORMER_ID> 000157C100000001 > <PUBCHEM_MMFF94_ENERGY> 93.7565 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197194019483136096 10411042 1 17689434214493971075 10493431 412 18410294684024603121 10498660 4 18411135814361417136 10670039 82 18335419071548782212 10967382 1 18194958548718169979 1100329 8 18338799039038877121 11135609 187 18264474115197678965 11578080 2 17170379729296798333 12107183 9 18190165816567377746 12173636 292 18410288094985309863 12236239 1 17603864538021307424 12293681 160 18059856112794215705 12390115 104 18342187635022564545 12403259 415 18272933868808171592 12422481 6 16951404321586579020 12788726 201 17609232486610836490 13140716 1 17903078081456473963 13540713 5 18265314145885656435 13544592 145 18271815609879971116 138480 1 17474104302637094427 14767858 380 18339625807848455709 14790565 3 18196375814579635817 14840074 17 17240777185046402396 15042514 8 18192436496472233443 15196674 1 18410290285429361890 16087824 20 18411133651069407271 17980427 23 17385736810931640197 18608769 82 18411140277444296123 19591789 44 18338517559814275689 21033648 29 18342451573700852336 21236236 1 18412544349033560523 21279426 13 18342181016757529806 21796203 349 17042360158448524339 22182313 1 18266765548077891339 23227448 37 18339360880716533012 23366157 5 17826513258290765123 23402539 116 18340763827752132484 23557571 272 18271813479486657780 23559900 14 18343868827641688348 25147074 1 18261937575266637466 283562 15 18411415155172047995 293599 30 18410013217184035897 3004659 81 18336550405306782726 3298306 158 18202005404666832654 335352 9 18338515227979590326 350125 39 18119245069822574018 3759504 43 18113623399481095763 394222 165 18042962069320232059 469060 322 18189920741048032689 474 4 17676778595249850604 5104073 3 18189338961958102705 5283173 99 18341332288301847976 59755656 215 18340492158486575502 59755656 520 18334572430563315982 7288768 16 17967816020498438603 7808743 9 18408881875864969784 8863177 126 12318012990645904317 9709674 26 18199751508855858772 9981440 41 18333452032188138403 > <PUBCHEM_SHAPE_MULTIPOLES> 471.32 11.54 3.48 0.82 10.53 2.23 0.09 -8.36 2.16 -3.16 -0.24 0.82 -0.09 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.366 > <PUBCHEM_SHAPE_VOLUME> 243.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044731: ferrate(4-), hexakis(cyano-C)-, methylated 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]benzenamine copper(2+) salts
