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Showing structure for CHEM064669: 3,3'-Dimethyl(1,1'-binaphthalene)-4,4'-diamine
83166 -OEChem-09222616103D 44 47 0 0 0 0 0 0 0999 V2000 4.8370 0.9487 0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 -0.9485 0.6939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 0.1135 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -0.1134 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -0.5990 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 0.5990 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -0.3267 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 0.3266 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 1.0810 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -1.0807 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.3491 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -1.3488 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 0.6504 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 -0.6503 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -1.5761 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 1.5758 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -1.0394 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 1.0392 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 2.3919 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -2.3915 2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -2.2744 -2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 2.2740 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -2.0066 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 2.0063 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 1.6280 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -1.6276 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -1.8229 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.8225 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -0.8788 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 0.8787 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 3.2048 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 2.8409 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.9555 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -3.2043 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -2.8405 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -1.9548 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -3.0276 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 3.0269 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -2.5512 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 2.5507 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 1.6537 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 0.4775 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -0.4772 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -1.6532 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 8 14 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83166 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.9 10 -0.15 11 -0.14 12 -0.14 13 0.1 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.9 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.4 42 0.4 43 0.4 44 0.4 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 6 5 7 15 17 21 23 rings 6 6 8 16 18 22 24 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> 1 > <PUBCHEM_CONFORMER_ID> 000144DE00000001 > <PUBCHEM_MMFF94_ENERGY> 115.5908 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.65 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17841448217205275976 10319926 262 17896576506420075592 10369192 42 17982179125755589544 10498660 4 17676487194730560325 10871710 139 16607432412849216652 11049842 53 17242451607900677794 11421498 54 14877866494077736395 11578080 2 18339100210371577780 11582403 64 17258429835313551440 11725454 13 18122592103144357712 12173636 292 17532642439528739085 12553582 1 17345483578802083534 12788726 201 16443646669799271289 13583140 156 18190996054835454704 13911987 19 17988074629852069208 14739800 52 17168995654912162356 15324884 4 18410856602589462596 15842332 3 15647051568594858185 15961568 22 17678466483133153180 16752209 62 17385443207183588891 17818456 19 16951951878408761928 1813 80 17752792357037654587 18219364 16 18130782399703620024 18915476 22 18131625681945611052 20511986 3 15769771338436259579 20600515 1 17895471557136679721 20645477 70 18060135414717849454 21033650 10 17386871425469485756 21756936 100 17610036234518002096 22112679 90 16153708717191801414 22182313 1 18410575084663079004 23419403 2 18343032076789440191 23526113 38 18198338455614258826 23557571 272 18260550034673568453 23559900 14 18042126475396812870 23598288 3 16298394539471498025 23598291 2 16056608612186716540 238 59 17916281905961339564 469060 322 18053081098258670095 474 4 17131269189979142152 48014 12 15034783326296115457 57527293 21 18119814856984304970 57527295 17 17982726372817102815 5895379 119 17458632147015035708 6049 1 18410302392894521064 77492 1 15769776857463946538 81228 2 18041010522628699633 8272917 22 17417828239473510619 9658208 31 18044376029127315957 9849439 229 17172625979971559277 > <PUBCHEM_SHAPE_MULTIPOLES> 483.95 8.3 2.57 2.46 0 0 -0.06 0 -0.06 0 0.19 0 0 4.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1096.572 > <PUBCHEM_SHAPE_VOLUME> 252 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064669: 3,3'-Dimethyl(1,1'-binaphthalene)-4,4'-diamine
