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Showing structure for CDB006268 (Spiromesifen)
9907412 -OEChem-10091909273D 57 59 0 0 0 0 0 0 0999 V2000 2.7367 1.7470 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -1.1177 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 3.3962 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -1.7670 1.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 0.3642 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -0.4827 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 0.1565 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -0.2851 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 0.1327 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 0.1150 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 1.1936 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 2.2524 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 1.3574 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -3.4592 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -3.3141 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -1.9866 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 1.0976 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 1.7779 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 -3.3238 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 -2.4110 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -4.8611 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 1.2540 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 1.9342 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 1.6724 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 0.6471 2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 2.0703 -2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 1.8395 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -1.5482 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -0.1782 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 0.9529 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -0.8032 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -1.1985 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 0.5041 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 1.1291 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 -0.5529 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -3.4667 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -4.0962 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -3.5308 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -2.3143 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -4.0264 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -2.4515 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 -2.5774 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -1.3973 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -5.0198 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -5.0004 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -5.6451 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 1.0458 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 2.2580 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.2009 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.4153 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.8209 2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 1.1715 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 2.4077 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 2.8667 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5315 2.6363 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 0.9063 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 2.1141 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9907412 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 17 15 14 6 18 20 19 11 13 12 3 5 4 10 2 7 9 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 10 -0.06 11 -0.01 12 0.71 13 0.03 15 0.06 16 0.66 17 -0.14 18 -0.14 2 -0.23 22 -0.15 23 -0.15 24 -0.14 25 0.14 26 0.14 27 0.14 3 -0.57 4 -0.57 47 0.15 48 0.15 5 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 4 14 19 20 21 hydrophobe 5 1 5 10 11 12 rings 5 5 6 7 8 9 rings 6 13 17 18 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 00972CD400000001 > <PUBCHEM_MMFF94_ENERGY> 74.8465 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.469 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18412545422717706677 104564 63 18266459982671743991 10930396 42 16110894069794683472 1100329 8 18412820300645671832 11370993 70 18412824655990306377 11421498 54 17630887089068064073 11578080 2 17272844561781588274 116883 192 18052821635126416374 12156800 1 17979878844065705219 12236239 1 17203323360585983793 12293681 25 17630634278819190238 12422481 6 18122377746096674115 12592029 89 18265895765855606993 12788726 201 17831852817736174568 13052359 8 18411136943869361074 13140716 1 18341887533252778040 13149001 5 18272366512128822048 13911987 19 18337119968808668540 14790565 3 18339933593247298952 14866123 147 18409722959232008698 16728300 4 17100283612183919898 16752209 62 18339355374721615490 16945 1 18270688567058686024 17138139 8 17770461431850120791 17357779 13 18053658367574994598 17492 54 18187915171677901647 19591789 44 18267306438984237590 19930381 70 17906452130559950585 20028762 73 18130506422639100295 20344682 1 17895763893695519525 21033648 29 18193813995975011776 21285901 2 17461446824100527141 21344244 181 17986969465477652671 22033318 11 17257701048917114699 229495 10 17096631124982771406 23419403 2 17344333699681052450 23558518 356 18119245314335165944 23559900 14 18343868797798444036 238 59 17900228972003558829 283562 15 17329994006835249120 3027735 51 18343862246903368143 3383291 50 17980481162323129998 35225 105 18126029232453889543 404807 14 13896322079284508652 4340502 62 18272090449090316657 59755656 520 18271524195905877998 6438718 38 18201433713800914159 6669772 16 18198063578103604102 70251023 43 17979928429811504130 81228 2 17899690460208205872 > <PUBCHEM_SHAPE_MULTIPOLES> 532.17 7.3 4.87 1.66 3.55 6.77 -0.04 -3.6 0.43 -4.01 0.82 -0.49 -0.38 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1137.656 > <PUBCHEM_SHAPE_VOLUME> 300.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006268 (Spiromesifen)
