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Showing structure for CHEM002949: 4-Hydroxyphenanthrene
82105 -OEChem-10201916033D 25 27 0 0 0 0 0 0 0999 V2000 1.1180 -2.5800 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 1.1208 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 2.2709 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 2.1801 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -1.4776 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 1.2463 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 0.8789 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -1.1408 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 0.1228 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -0.3420 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 3.2599 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 3.1013 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -2.4492 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 2.2296 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 1.7930 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -2.0079 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 0.2363 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 -2.4780 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -0.3702 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -3.1854 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 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 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82105 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 -0.15 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 0.45 6 -0.15 7 -0.15 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 6 2 3 4 5 6 7 rings 6 2 4 8 10 12 13 rings 6 3 5 9 11 14 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> 000140B900000001 > <PUBCHEM_MMFF94_ENERGY> 55.4401 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.346 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15672667596390491877 10608611 8 18410288112223590693 10967382 1 18338517542170098247 11132069 177 18410848871817264928 11471102 20 18410288138293698205 12032990 46 18410862070088209046 12382932 28 18412825763532498155 12730499 353 16961531743419615197 13140716 1 18411136973780736040 13221675 6 18411138030332114935 13380535 76 18408884052980930483 14144814 61 18411419505467055307 14251717 144 18339355387458454151 15196674 1 18410855468718102884 15442244 35 18122907529742610650 15536298 74 18271807951605291368 16945 1 18338798892735344516 193761 8 18050567335319764420 19591789 44 16173147339720647405 200 152 18131059468397293631 20201158 50 18408884040275136227 20588541 1 18408887338741376297 20645477 70 18413385432658725039 21267235 1 18410865364375864175 21501502 16 18338799996515468464 22721475 48 18410859853900882561 2334 1 18266740375157907776 23388829 49 18412260679033221077 23402539 116 18341600525635315190 23463225 33 18408603669094399668 23552423 10 18334860549437630421 23559900 14 18268705018523497474 2748010 2 18266457787816465436 3312278 4 18410858754473728865 335352 9 18194682557771163869 34934 24 18410846642787182413 5104073 3 18410855460138725289 528886 8 18411414042289740834 53812653 166 18342735268995975248 7364860 26 18198060489446792880 8809292 202 18260553337324162155 9709674 26 18411704261714968695 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 5.34 2.43 0.61 0.54 0.05 0 -0.97 0 -0.17 0 0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 687.099 > <PUBCHEM_SHAPE_VOLUME> 158.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM002949: 4-Hydroxyphenanthrene
