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Showing structure for CDB005045 (Indole-3-carboxaldehyde)
10256 -OEChem-09042102203D 18 19 0 0 0 0 0 0 0999 V2000 -3.6008 -0.6195 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 1.8855 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.3272 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 0.8966 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -0.0375 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.3308 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.5164 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 0.9908 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -1.4376 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.2022 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -0.9632 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 2.8775 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 1.9639 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.4882 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 1.9520 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -2.3517 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -0.1642 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -2.0345 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10256 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 -0.15 11 0.6 12 0.27 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.06 2 0.03 4 -0.15 5 -0.09 6 -0.3 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 cation 1 2 donor 5 2 3 4 5 6 rings 6 3 4 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000281000000001 > <PUBCHEM_MMFF94_ENERGY> 16.5531 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.463 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18340771536938996523 10857977 72 18340194241710267914 11206711 2 18335425621067908156 11471102 20 18409724093218529487 12032990 46 18410581694623385998 12897270 3 18409448072444206718 14128692 85 18411987927266866430 14325111 11 18410856559708588704 161256 15 18412542123997973020 16945 1 18410855507446668068 193761 8 17978509728412869286 19973954 147 18267304240208479452 20201158 50 18334293184353027739 20645477 70 18411414021332486327 20871998 184 18058162838980297975 20871998 22 18270972240815916407 21040471 1 18410575115276463168 21501502 16 18337957770571668784 23402655 69 18267849628700322917 23552423 10 18260834739497093782 23559900 14 17478895988077332406 241688 4 18263927639904777016 2748010 2 18339357461848361452 29004967 10 18408888468212189339 5084963 1 18272090483069935114 528886 8 18339637957451280746 > <PUBCHEM_SHAPE_MULTIPOLES> 215.52 4.23 1.74 0.6 1.55 0.22 0 -1.22 0 -0.16 0 -0.03 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 475.402 > <PUBCHEM_SHAPE_VOLUME> 117.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005045 (Indole-3-carboxaldehyde)