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Showing structure for CHEM008109: Fenazaflor
26597 -OEChem-10091909223D 31 33 0 0 0 0 0 0 0999 V2000 -2.3497 -4.1578 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 -2.6648 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 4.2696 0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 3.4888 1.0828 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 3.4691 -1.0917 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -0.7731 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 1.5416 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 0.7121 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 1.7135 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 -0.3031 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.3552 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 1.8952 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -0.3911 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 3.2427 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -1.7867 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.9762 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.0713 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -1.0727 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -1.2743 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -1.2757 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -1.3765 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -2.2399 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 0.1211 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -0.9927 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -0.9951 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -1.3530 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -1.3553 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 -1.5346 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 26597 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 16 13 12 2 14 15 11 9 5 3 6 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.18 10 -0.15 11 0.23 12 0.01 13 -0.15 14 -0.15 15 0.73 16 1.2 17 0.18 18 0.18 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.34 6 -0.23 7 -0.57 8 0.29 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 8 9 10 11 12 rings 6 10 11 13 14 17 18 rings 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000067E500000001 > <PUBCHEM_MMFF94_ENERGY> 59.4279 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.402 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18124853704991616418 10369192 42 17344329298331727968 10411042 1 18410856602832705251 10616163 171 18338518521871658310 1100329 8 18410859846023384057 11056379 131 18267593412040871886 11265709 11 18409731789483698483 11578080 2 17532907554558665020 12107183 9 17325197439225556810 12173636 292 17905886981356609108 12236239 1 17749391430355704294 12363563 72 18411143566550753982 12523318 42 18194661706401521322 12553582 1 18409449197768388411 12788726 201 18334018263607343330 13140716 1 18411981364382894961 138480 1 15456212230328081477 14081887 123 18340193086744146410 14178342 30 18192138318647166610 14251757 5 18337402560460889206 14790565 3 17907589033962937961 14844126 61 18335973169379876322 14863182 85 16532580959717124183 14866123 147 18268997492842647865 15042514 8 18338237063889843275 15230672 131 17400088474813386726 15961568 22 18337386158614022136 16752209 62 18192140504125721320 17492 89 17907296907815583679 17804303 29 18413108372539213627 1813 80 18341901830497383647 20510252 161 18126844889519077592 20600515 1 18200890542461579663 20832881 197 18260828246029275747 21033648 29 17203315698332647378 21065201 7 18198059171672509226 21267235 1 18409737295896035771 21650355 55 18411133619585363771 21796203 349 17902832791299800651 2297311 6 18341622494762637110 23184049 29 18410571829125360818 23366157 5 17828481706479660623 23402539 116 18342167843876639543 23557571 272 18128821850602633964 23559900 14 18196083572388789963 238078 22 18409740568607692302 23845131 108 17406006050308762633 283562 15 18125436411166792505 3004659 81 18186521025035507846 3091708 16 9207304323904057841 314173 41 18265618856144788919 3178227 256 18335717014237143033 335352 9 18410573986159163071 3421961 26 18195808702886923963 43471831 8 17257932018944783995 4409770 3 18189887618165449341 602551 16 18340485574201951410 7364860 26 18052541268214286157 7970288 3 18409727391274651034 81228 2 18268160776687813074 8863177 126 17680442331741435427 9709674 26 17976820105986610483 9981440 41 17544473059557392025 > <PUBCHEM_SHAPE_MULTIPOLES> 454.13 9.44 4.78 0.92 5.82 4.15 0 -10.17 0 -3.57 0 1.08 -0.11 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 990.111 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008109: Fenazaflor
