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Showing structure for CHEM043843: Haloxyfop-P
50895 -OEChem-10101915193D 35 36 0 1 0 0 0 0 0999 V2000 -3.5637 3.2593 0.6045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 -1.2663 0.1997 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 -2.3982 -1.2052 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -2.7072 0.9326 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 0.2493 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 2.1144 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -2.2788 1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -0.0295 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -0.0804 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -1.0878 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0235 0.7100 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 1.6550 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 1.1269 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.7656 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 1.5995 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 1.2381 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -1.8718 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -0.6801 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 1.1920 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 0.6492 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 1.6140 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -1.0471 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -0.9901 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -1.7361 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -1.5688 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 1.0853 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 0.4536 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 1.9231 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 1.2814 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.4313 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -1.8516 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.9153 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 0.9353 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -2.0102 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 -2.2448 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 22 2 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50895 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 77 41 39 20 36 14 60 40 72 55 81 82 23 7 42 22 27 75 69 8 76 80 62 66 58 37 3 67 79 50 18 51 59 56 61 32 48 53 83 28 6 33 74 68 54 10 73 12 26 47 49 38 31 35 44 34 57 17 43 24 2 29 11 16 45 21 5 46 70 65 9 4 78 15 30 71 13 52 25 19 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.34 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.14 19 0.39 2 -0.34 20 -0.15 21 0.18 22 0.66 23 0.16 24 1.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 33 0.15 34 0.15 35 0.5 4 -0.34 5 -0.36 6 -0.17 7 -0.65 8 -0.57 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 22 anion 6 11 12 13 14 15 16 rings 6 9 18 19 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000C6CF00000001 > <PUBCHEM_MMFF94_ENERGY> 65.4909 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 11530475611355838104 10498660 4 10809340048773524294 10595046 47 18335426794153772524 11545043 162 18201716232486072880 11796584 16 18268711611008126960 11809386 21 18333729092122545539 12236239 1 18041002838526473229 12596602 18 18272366443767561176 12616971 3 17531539680737297604 12633257 1 16486972955002615013 12760667 363 18412261770651324315 12892183 10 17203049578406747060 13583140 156 17489012791182869920 1420 369 18411422812766089486 14211702 104 18408327700245124938 14216079 64 18412545444746534903 14251751 18 18342738520175370466 14347332 77 18410012152427655661 14420673 8 18126576621619764030 14848178 5 18407757023945945590 14866123 147 18411144602623861657 15042514 8 18340495491402848025 15183329 4 17676209065617729694 15188451 53 18412256237963080030 17857418 61 18409166618910859298 1813 80 18041002813188861980 193927 3 18335430087791762514 19784866 240 18040714783627703493 20028762 73 18411699881392009622 20626108 58 18408610253643502092 21033648 29 15769507451862685801 21637258 2 18260540134958294636 23559900 14 18340195375925304993 3004659 81 18113899385589607844 312425 54 17916311541362354042 316301 35 18340764965560010066 397830 11 18130211719400163584 463206 1 18267867357713825623 5104073 3 18202004334571214216 559249 180 18335136458701117389 59682541 52 14924488810915476698 59755656 215 18338234869636023095 59755656 520 18265895749341136221 76465 3 18334575733303593036 7970288 3 18261391186659714811 > <PUBCHEM_SHAPE_MULTIPOLES> 445.5 15.04 2.96 1.22 7.66 0.27 0.21 11.47 -2.57 -3.59 -0.14 1.48 0.12 -0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 946.859 > <PUBCHEM_SHAPE_VOLUME> 251.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043843: Haloxyfop-P
