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Showing structure for CDB000737 (Denbinobin (5-hydroxy-3,7-dimethoxy-1,4-phenanthrenequinone))
10423984 -OEChem-10071914103D 33 35 0 0 0 0 0 0 0999 V2000 0.9985 2.3792 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 1.9615 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -0.0525 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 2.1225 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -2.7159 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -0.0848 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.1914 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.2865 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -1.4540 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 1.1183 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5252 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -2.6120 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 1.0007 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -1.2587 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -1.6130 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.8152 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 -0.0580 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 1.1316 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -0.3963 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 2.5011 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 1.2183 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -3.4472 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -3.5959 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -2.1875 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 2.0946 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -0.5215 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 3.0573 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 1.8053 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 2.7696 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 3.4129 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 1.0321 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 1.7349 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 1.8327 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10423984 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 0.47 14 -0.15 15 0.47 16 0.09 17 0.08 18 -0.15 19 -0.14 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 3 -0.36 4 -0.57 5 -0.57 7 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 11 12 rings 6 6 8 10 14 17 18 rings 6 7 9 13 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 6 > <PUBCHEM_CONFORMER_ID> 009F0EB000000001 > <PUBCHEM_MMFF94_ENERGY> 92.045 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.648 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18270661166084651778 10411042 1 17618504723934322574 10493431 412 18270130011241729505 10498660 4 18411704244729823580 10608611 8 18411980286388229985 10616163 171 18411703200783894639 10967382 1 18195247715554124235 11132069 177 18410292484637071392 11578080 2 17097198442364441790 12236239 1 17968094249101897576 12390115 104 18199487535327651488 12403259 226 18054224607657863843 12403259 415 18201717405291693600 12403814 3 17675920997412409533 12500047 106 18409443653192059861 13140716 1 18411979148179601475 138480 1 17113819588175057331 14790565 3 18409737278768842676 15042514 8 18050010183921209963 15196674 1 18411139126039522226 16087824 20 18411698804272622463 16752209 62 18339352067243096882 16945 1 18196660592385924155 19591789 44 18339926042498801850 200 152 17917990611524055799 20510252 161 18272093837281391330 20739085 24 17546198227930233465 21236236 1 18412263965004929838 21267235 1 18339089301202092714 21279426 13 18341056212262591550 21421861 104 17679012700157187602 22182313 1 18270982162158832231 23227448 37 18410573968414668069 2334 1 18340206400905204931 23402539 116 18342452669027801478 23558518 356 18116154561221331025 23559900 14 18272090432079298006 23566358 2 18342461396317217455 238 59 17178238956771151301 2748010 2 18412830196176338615 335352 9 18194683661757418798 34934 24 18336824191194690225 350125 39 18338521957707903353 4214541 1 18410857676716570800 5104073 3 18410855456334556754 559249 180 18408600345512698042 7364860 26 18054229834464608678 9709674 26 18343026570742054974 9981440 41 18334856121353346378 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 8.55 3.07 0.67 6.25 0.48 0.05 -3.86 0.75 -2.29 0.24 -0.23 -0.14 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.723 > <PUBCHEM_SHAPE_VOLUME> 211.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000737 (Denbinobin (5-hydroxy-3,7-dimethoxy-1,4-phenanthrenequinone))
