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Showing structure for CHEM028229: 6alpha-Hydroxymedicarpin
44257485 -OEChem-03242303253D 35 38 0 1 0 0 0 0 0999 V2000 0.4736 -0.2208 -1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 1.2725 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 2.9136 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -1.6299 0.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -1.9074 1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 1.8190 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5132 0.7885 -1.3195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3274 1.0244 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 2.3242 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 0.1089 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -0.1045 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 0.3756 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 1.2821 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -0.8291 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -1.0080 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -0.3124 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 0.3767 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -0.7604 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -1.5008 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -1.2462 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -2.7657 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 1.2675 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 2.9509 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 2.9735 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 2.1666 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.3645 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -1.0490 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -1.8626 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -0.1086 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 0.5617 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -2.2270 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 -1.6078 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -3.3473 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 -2.4719 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -3.4167 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257485 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.45 4 -0.36 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 5 1 6 7 8 11 rings 6 10 12 14 16 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 02A350CD00000001 > <PUBCHEM_MMFF94_ENERGY> 78.5934 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.14 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 9655582889866167075 10948715 1 9799691501956436081 11578080 2 18339626919555089901 11796584 16 17676758873098079587 12251169 10 17561646559230388743 12363563 72 18114180834786088698 12553582 1 18343589563539485598 12633257 1 16343702153302795851 12714826 92 17822282449184038687 12824470 246 18114456756443919506 12892183 10 18060697312219446520 13103583 49 18129676217833884979 13140716 1 18271529688905747073 13533116 47 18120659291296012771 13544653 18 18410847785021610351 14178342 30 18128836148295522147 14341114 328 16271928263287446139 15061688 2 11384114128686163183 15209289 33 18340771446919244034 15375462 189 18129665351666534113 15422964 175 18408600374680338858 15475509 35 17836374018636293075 15534591 1 10519690194510044828 16945 1 18194394722053811525 17134986 127 9295298226384249937 17349148 13 17346312756824667703 17780758 139 17557693682534271234 1813 80 18336557057403886212 18186145 218 8934726646888172272 193927 3 18113625590062304723 19862831 5 12396289374788316195 20361792 2 18186803582011394733 20645477 70 17898275346131299431 20671657 53 16877655768980581628 20871999 31 14417852527396224999 21475661 188 13110969725351528139 21756936 100 15050587500838773200 22620623 9 17096071503386256023 231179 274 10519720989435957227 23227448 37 9294700122181793075 23382010 3 11891333157678739068 23559900 14 18261662676369698780 24859131 72 18060136496685624223 27216 239 11887370535020837703 2838139 119 9871459894809857738 3082319 5 13623523554385603642 3737641 26 18126291844241120094 394222 165 17624432156775242473 4072396 5 17560533871629574235 427121 178 14907358462899461191 463206 1 17240749705729728219 495365 180 13685203936928444829 5104073 3 17985533474139369346 5262128 65 15574718027551497183 53917941 68 8718528494545138838 5486654 36 18198908002911896746 6442390 28 10951764244117544413 6786 2 16674429435684239788 7097593 13 17703502272639325926 7970288 3 18334299755442774027 90316 7 17989494013221225593 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 7.88 2.53 1.46 0.63 0.28 -0.12 -7.69 2.77 1.05 -0.09 -0.53 0.16 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 910.156 > <PUBCHEM_SHAPE_VOLUME> 210.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028229: 6alpha-Hydroxymedicarpin
