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Showing structure for T3D3848: Fluroxypyr
50465 -OEChem-10191916283D 20 20 0 0 0 0 0 0 0999 V2000 0.2739 -2.8782 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 0.9420 0.0059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 2.7043 -0.0044 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.4801 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 1.2079 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -1.0158 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 1.1112 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -1.9039 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8913 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -0.2009 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -1.2303 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 0.4477 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 1.4021 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 0.6335 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 0.1518 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 1.2400 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 1.2248 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -1.6516 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -2.8770 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 0.9216 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 15 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50465 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 12 11 9 20 3 18 15 17 14 7 10 13 2 5 6 4 8 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 0.39 11 0.18 12 0.18 13 0.5 14 0.34 15 0.66 18 0.4 19 0.4 2 -0.18 20 0.5 3 -0.19 4 -0.36 5 -0.65 6 -0.57 7 -0.62 8 -0.9 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 3 5 6 15 anion 6 7 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000C52100000001 > <PUBCHEM_MMFF94_ENERGY> 41.7284 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.502 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410857629134281490 10608611 8 18335417963626755997 10967382 1 18410573985504963462 10980938 120 18410011018028723138 11471102 20 18410288078037626949 12346645 6 18412262822358915422 13140716 1 18121772001062513528 13380535 76 18338517546750200994 13380536 305 18410859875613089478 13922767 16 18411416223943489417 14251717 144 18410571769085710375 14325111 11 18410574007095766533 14415576 193 18408888408393974533 14911166 2 18340497746128277172 15196674 1 18410855451849710403 15442244 35 17980764835768104065 15501101 241 18187647972665950701 15536298 74 18343865493961122022 16945 1 18338517555645791864 18186145 218 18271816717538441081 193761 8 17906453577916449998 200 152 18201993335976989925 20606313 2 18410573963824346724 20645477 70 18341047411563424023 20871998 22 17983016652630121030 21501502 16 18048874397109564222 21524375 3 18262798587359959610 221490 88 18336554897046320675 23402539 116 18272644679848592588 23402655 69 18341609296364825909 25 1 18409165523773112374 2748010 2 18337684108293768590 3060560 45 18341613698342372662 3071541 37 18334864904977554366 4990 188 17988373623683154908 5104073 3 18410293593028830427 53812653 166 18341327894412998296 58051976 378 18341611572570937767 7364860 26 18340769226120198671 8272917 22 18341337686848684407 > <PUBCHEM_SHAPE_MULTIPOLES> 277.59 7.36 2.46 0.58 6.84 0.87 0 -2.04 0.03 -1.35 0 -0.05 0.02 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 563.336 > <PUBCHEM_SHAPE_VOLUME> 163.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3848: Fluroxypyr