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Showing structure for CDB005859 (Methylacenaphthalene)
42772 -OEChem-12282221583D 23 25 0 0 0 0 0 0 0999 V2000 -0.1845 0.0094 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -0.3942 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 0.8142 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -0.8413 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.7478 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -2.2194 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -0.2099 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 0.7941 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 2.9199 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -2.1101 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 3.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -2.9511 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -0.8001 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 0.2797 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.8089 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 0.2797 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 1.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42772 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 0.03 22 0.15 23 0.15 3 0.03 4 -0.17 6 -0.18 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 5 1 2 3 4 6 rings 6 1 2 5 7 9 12 rings 6 1 3 5 8 10 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000A71400000001 > <PUBCHEM_MMFF94_ENERGY> 48.2183 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18338798914078084837 12423570 1 8934181318974446724 12524768 44 18119813499795503937 13140716 1 18050568739779312953 13380535 76 18410288103549013202 16945 1 18338516442663797188 193761 8 18194401087279304643 20510252 161 18199752612246073624 20588541 1 18411705421323924805 20645476 183 17822871886665030518 20645477 70 18124024642927126741 20871998 184 18055640774228676278 21040471 1 18410574019579884708 21501502 16 18267019458064772345 2334 1 18338516331005164520 23402539 116 18127400370556097687 23419403 2 11762085170839168565 23463225 33 18262231128197117450 23552423 10 18121219779493986829 23559900 14 18271534178365110700 241688 4 16537640258965488659 2748010 2 18265899059789373005 2897 32 18337955588712386749 5255222 1 18411412929751130521 528886 8 18411132571423426609 53812653 166 18342737412031759592 54173680 148 18121218946434180042 66348 1 18338515373332933075 7364860 26 18054225436475743022 81228 2 17906165509726999442 > <PUBCHEM_SHAPE_MULTIPOLES> 267.53 3.59 2.78 0.62 0.95 1.21 0 -1.41 0 -0.14 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 614.624 > <PUBCHEM_SHAPE_VOLUME> 133.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005859 (Methylacenaphthalene)
