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Showing structure for CDB005931 (Quaterphenyl)
14422 -OEChem-10091910143D 42 45 0 0 0 0 0 0 0999 V2000 -0.7114 1.7692 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 1.7692 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 0.6043 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 0.6043 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 0.6032 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.6032 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 2.9364 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 2.9364 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 -0.6048 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.6048 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 1.7715 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 1.7715 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.9376 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 2.9376 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -1.5009 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -1.5009 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -0.8744 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -0.8744 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -2.6665 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -2.6665 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 -2.0398 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -2.0398 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -2.9359 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -2.9359 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -0.3132 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.3131 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 3.8596 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 3.8595 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 1.7894 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 1.7894 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 3.8443 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 3.8443 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -1.3062 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -1.3062 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -0.1866 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -0.1866 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 -3.3643 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 -3.3643 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 -2.2498 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 -2.2498 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -3.8435 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 -3.8433 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14422 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 11 2 3 4 10 9 7 8 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 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 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 0.15 40 0.15 41 0.15 42 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 6 1 3 5 7 11 13 rings 6 10 16 18 20 22 24 rings 6 2 4 6 8 12 14 rings 6 9 15 17 19 21 23 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> 0000385600000001 > <PUBCHEM_MMFF94_ENERGY> 90.0376 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18339649915373534142 10622 236 18410564081099863191 11069576 57 18265329701839763740 11135926 11 18119814869716427109 11315621 136 18335428993176359182 12107183 9 18267596697680849841 12174731 88 17756981212466023018 12422481 6 17774179928461869571 13540713 5 18338531784277215009 13544653 18 18338239400700166501 13583140 156 16629378299745306816 13690498 29 18115323163011534196 13911987 19 17468495049621471861 14347329 18 10014994584049296638 14429380 30 18335421249277088330 1454969 45 18335979861893483924 14848178 5 18410845568818777922 14848178 96 9079119938243984758 14866123 147 18340491054843296355 15042514 8 18341057320369681841 15250474 111 18409449146318172266 15728490 83 18263370204980222659 17492 89 18411423920604037542 17909252 39 18267307710341556328 19141452 34 18124317103739486496 19301679 30 18270413780031929147 19315092 285 17130416003358372547 19319366 153 17835240430062497348 20626108 58 18410004412938838376 20775530 9 18409457993750263992 21585483 132 16982073300897158199 21703447 108 18270394022412370848 22393880 68 17676752237241354847 22907989 373 11386657389972167065 23559900 14 18410566284455061305 23572383 38 18338500997956288418 23622692 118 18411415103120470924 25222932 49 17766284554115960839 3004659 81 18261106417489911087 312423 11 18337402603020054981 312425 83 17022899090409721205 314194 84 18053386775840186563 3383291 50 18269557144546165491 345986 75 17702678790349551161 4280585 95 18189042119372069954 44062 13 18262235521827523981 4461854 278 18130795611462042294 46194498 28 17098331202061400213 463206 1 17970633974316552978 5104073 3 18272654540824693809 5223283 242 17386547121311080349 5486654 36 18261969443997333337 56633871 153 18195816154365090787 5924683 9 18200868483525313209 6058803 2 18338815462572395360 6431902 208 18410854369386440306 7970288 3 18410851062087906338 88748 71 18408328804256986963 9709674 26 18334867146412438760 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 12.84 4.58 1.2 0 0.43 0 -14.08 0 0 0 0 -0.49 -1.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1107.171 > <PUBCHEM_SHAPE_VOLUME> 239.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005931 (Quaterphenyl)
