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Showing structure for CHEM045768: Acridone
2015 -OEChem-09292107583D 24 26 0 0 0 0 0 0 0999 V2000 0.0000 2.5172 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5326 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.5344 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.5344 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -0.8698 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.8697 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2931 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 1.2111 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 1.2111 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.5858 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -1.5857 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 0.4828 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 0.4828 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -0.9115 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -0.9116 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5442 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 2.2963 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 2.2964 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -2.6730 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -2.6730 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 1.0025 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 1.0026 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 -1.4747 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.4748 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2015 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.4 17 0.15 18 0.15 19 0.15 2 -0.6 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.09 4 0.09 5 0.1 6 0.1 7 0.4 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 cation 1 2 donor 6 2 3 4 5 6 7 rings 6 3 5 8 10 12 14 rings 6 4 6 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000007DF00000001 > <PUBCHEM_MMFF94_ENERGY> 51.268 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.492 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410570686616886112 10618630 7 18409730647101239748 10967382 1 18410574002389511494 11132069 177 18411694387605689056 11471102 20 18410569591431588502 11806522 49 18338231699618076439 12032990 46 18410579482709784903 12382932 28 18412826867302228392 13140716 1 18410575041718733138 13221675 6 18410573985151620034 13296908 3 18410575088963509355 13380535 76 18410855460128629511 14144814 61 18410856559676777955 14325111 11 18410573989457058880 15196674 1 18410855464423168071 15375462 189 18186802439592142931 15442244 35 18194682562377620586 15536298 74 18343019999758115714 16945 1 18410575084663176356 18186145 218 17894628141012074934 18522853 276 18413388748035607305 193761 8 17690279309343081135 200 152 18059847394601142663 20201158 50 18409730655459312555 20510252 161 18272651195039823657 20645477 70 18412540977358061703 21029758 11 18342450457162108137 21267235 1 18410865360028227299 21501502 16 18410857654861737794 221490 88 18263651838453354658 2334 1 18410293644046249542 23402539 116 18343291561602362254 23402655 69 18412821361386361069 23463225 33 18409449180619511620 23559900 14 18341046303751836262 2748010 2 18411417314875511262 3312278 4 18410577283691635345 335352 9 18050568443426550007 34934 24 18411128143306895498 5104073 3 18410573985151471618 528886 8 18411414012056229674 537710 114 18410017653795679428 53812653 166 18270959145602867408 69090 78 18343015593148310271 7364860 26 18197497543788358344 8809292 202 18261116291630605499 9709674 26 18411423920657148886 > <PUBCHEM_SHAPE_MULTIPOLES> 297.84 6.46 2 0.6 0 0.36 0 -0.96 0.01 0 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 669.894 > <PUBCHEM_SHAPE_VOLUME> 155 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045768: Acridone
