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Showing structure for CHEM045478: 1,1'-binaphthyl-8,8'-dicarboxylic acid
94908 -OEChem-10101916263D 40 43 0 0 0 0 0 0 0999 V2000 -0.1407 -3.0551 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 3.0550 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 -1.6584 1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 1.6583 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 0.2639 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.2638 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -0.2077 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 0.2078 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 0.3909 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -0.3909 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 -1.2603 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 1.2603 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 1.3105 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -1.3105 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 1.4435 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -1.4434 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 1.8993 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -1.8992 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -0.0809 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 0.0808 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -1.7163 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 1.7162 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 -1.1277 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 1.1276 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -1.9747 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 1.9746 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 1.6840 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -1.6839 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 1.9187 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -1.9187 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 2.7144 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -2.7143 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 0.3645 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -0.3645 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -2.5308 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 2.5306 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -1.4829 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 1.4828 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -3.5340 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 3.5340 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 39 1 0 0 0 0 2 26 1 0 0 0 0 2 40 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 11 25 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 94908 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.65 11 0.09 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.63 26 0.63 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 40 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 25 anion 3 2 4 26 anion 6 5 7 9 13 15 17 rings 6 6 8 10 14 16 18 rings 6 7 9 11 19 21 23 rings 6 8 10 12 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 000172BC00000001 > <PUBCHEM_MMFF94_ENERGY> 119.7473 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.916 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17823966849389527418 10948715 1 18341315756408177704 11578080 2 18117569430744071508 11582403 64 17114028752808319468 12633257 1 18266741466053214848 12716301 132 18040710355331765873 12788726 201 16878244007865056229 13583140 156 17899097699356652088 13726171 33 17242769478730974709 13965767 371 15408964394816770299 14223421 5 18129104428916564392 16752209 62 17095233736040502367 16945 1 18122343755028627535 17357779 13 17987813899345079246 18219364 16 18131059485081426900 19049666 15 18266740186152960188 19930381 70 17988648445587180127 20600515 1 17968385653067213301 20905425 154 17969222244235992635 21330990 113 18114466673792502473 22112679 90 16225765203107094181 23419403 2 18343029852049115700 23558518 356 18055073160173451720 23559900 14 18187932712398373526 238 59 17981282890280856653 2748010 2 18410855451538227287 3052486 1 17530686502753032423 35225 105 17174565728397314767 3524813 1 18408042918296128755 4340502 62 17970620784725122861 474 4 17203324559065696314 5265222 85 18113911464093367854 57527295 17 17982161228151302223 5845 1 11181532667706851126 70251023 43 17557978442722678519 77492 1 15769773546059985815 > <PUBCHEM_SHAPE_MULTIPOLES> 511.59 6.08 2.7 2.08 0 0 -0.48 0 1.28 0 0.16 0 0 2.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1179.48 > <PUBCHEM_SHAPE_VOLUME> 261.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045478: 1,1'-binaphthyl-8,8'-dicarboxylic acid
