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Showing structure for T3D3928: Tebuthiuron
5383 -OEChem-10191916313D 31 31 0 0 0 0 0 0 0999 V2000 -0.8753 -1.2932 -0.0077 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -0.7786 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 1.2612 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.9432 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 0.9920 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 1.1774 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 0.0994 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 0.1604 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 1.5301 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -0.6617 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -0.6229 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.3017 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -2.4453 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -0.2152 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 2.0412 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 1.5149 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 2.0897 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 2.0929 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -0.2209 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -0.6217 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 -1.7203 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.6770 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -0.5932 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -0.1525 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -2.7657 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -2.8342 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -2.8453 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.6276 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 2.0075 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 1.6967 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 3.0596 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5383 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 5 6 15 4 13 3 8 12 2 10 7 11 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.08 12 0.44 13 0.3 14 0.69 15 0.3 2 -0.57 28 0.37 3 -0.34 4 -0.42 5 -0.34 6 -0.73 7 0.18 8 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 6 donor 4 7 9 10 11 hydrophobe 5 1 3 5 8 12 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> 0000150700000001 > <PUBCHEM_MMFF94_ENERGY> 40.4858 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18334007264665557533 10608611 8 18335700511844176197 10980938 120 18342173375593770666 11132069 177 18343574153354861762 11471102 20 18410570695501992580 11543360 7 15769495447070241088 11615757 297 17989490722885574689 12932764 1 17632287978387125163 13296908 3 18187933845968935475 13380535 76 18408601495925662330 13583140 156 16805870909555473825 13760787 5 18342175578969983333 14144814 61 18409450275920574705 14251717 144 18412537730256900934 14289901 80 18343861095935684155 14325111 11 18410856542718487169 14415576 193 18409451379795943012 14897335 6 18339357569438717620 15196674 1 18410855473018364416 15219456 202 18334580152450114969 15309172 13 18272938206640841535 15375358 24 18259701198948991691 15375462 189 18130788958192709675 15442244 35 18052258384266561616 15536298 74 18342458145037309124 16945 1 18410856572656735651 17834072 33 18272082816912079429 18186145 218 17603587387459511275 19026448 4 17313100860649934955 19026448 5 17346884454930261571 19050596 39 18411139099831797273 19422 9 17846499222834842599 200 152 18201712934146082143 20279233 1 18040719147604801931 20281475 54 18201432554465432591 204376 136 18337392772235241392 20645477 70 18270394993174803871 22854114 111 18409446986144482900 23402539 116 18272079470747446950 23402655 69 18271524217101360269 23532345 1 18408882927836356607 23557571 272 16950565446102281287 23559900 14 18266455417374677090 25610 137 18411142445732835009 449060 62 18413392046702456752 4990 188 17846789511527478628 5104073 3 18408324380076838473 57096353 35 18272083941681944741 58051976 378 18270957938590294318 581208 293 18413383237634874834 633830 44 18410857637755786911 7364860 26 18341332180885577942 9709674 26 18410860914805855663 > <PUBCHEM_SHAPE_MULTIPOLES> 286.75 8.37 2 0.82 0.92 0.14 0 -2.14 0.05 1.49 0 -0.86 0.14 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 562.638 > <PUBCHEM_SHAPE_VOLUME> 176.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3928: Tebuthiuron
