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Showing structure for CHEM026568: 3,5-Dimethoxy-2,7-phenanthrenediol
44572330 -OEChem-09042103543D 34 36 0 0 0 0 0 0 0999 V2000 -0.9943 2.3280 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 1.5259 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 -1.0615 0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 0.3266 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -0.1112 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -0.3122 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -1.6247 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.2302 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 1.1512 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.7013 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -2.5070 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 0.7277 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -1.8544 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.0675 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 0.4855 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.8062 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 1.2990 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 0.1892 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 3.0531 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 2.1901 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -3.7129 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -3.3739 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.7545 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -2.8673 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -1.9354 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 2.2820 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -2.0154 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 2.3987 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 3.5813 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 3.7950 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -0.5482 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 1.4946 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 2.6353 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 2.9884 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44572330 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 0.08 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 3 -0.53 31 0.45 4 -0.53 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 6 7 8 10 11 rings 6 5 8 9 14 17 18 rings 6 6 7 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 10 > <PUBCHEM_CONFORMER_ID> 02A81EAA00000002 > <PUBCHEM_MMFF94_ENERGY> 91.3278 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.569 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17259062892677943911 10498660 4 18337958999159259900 10608611 8 18339077086219722128 10967382 1 18411698794147163123 11132069 177 18342448248989463266 12403259 226 18194117413263631182 12403260 363 18339071575840075882 13132413 78 18195247938765862325 13140716 1 18338509837315683482 13583140 156 16951106422638908497 14223421 5 18122626046334077959 14790565 3 18412553089424571945 15196674 1 18411699919692592107 15442244 35 18194680372118554850 15536298 74 18343021094853508850 16945 1 18195243308902114091 17802600 8 18339919321006605610 19591789 44 18412262839539232731 20510252 161 18200592475783559817 20715895 44 18044923581370033741 20739085 24 18193022368755647993 21267235 1 18411990130580191235 21501502 16 18340483456455753810 21524375 3 18343018861312688154 2334 1 18339922726689090771 23402539 116 18343291566066310007 23463225 33 18409446972858719378 23558518 356 17975422317374635841 23559900 14 18272368672908672426 238 59 17615372919464414317 2748010 2 18412266159564705335 335352 9 18412262796578874182 34934 24 18337103583133315824 350125 39 18338800005400997008 44154327 71 18409452513498556020 474 4 17604715611376340364 5104073 3 18411136969544096875 537710 114 18411422834172633321 58051976 378 18270114595960265830 69090 78 18342452634330758043 7364860 26 18127693716627670646 9709674 26 18342181029015177758 9981440 41 17830452040439541192 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 7.52 3.11 0.69 0.25 0.53 -0.04 1.72 0.04 0.58 -0.55 0.11 0.15 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 865.23 > <PUBCHEM_SHAPE_VOLUME> 209 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026568: 3,5-Dimethoxy-2,7-phenanthrenediol
