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Showing structure for #
633844 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 -0.7609 2.7173 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -2.7188 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 -2.6636 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 2.6673 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 0.0032 2.7443 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -0.0013 -2.7445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 -0.0006 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.0017 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 1.2079 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 -1.2081 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.0025 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.0001 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -1.2071 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 1.2089 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 0.0005 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.0019 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 0.0015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 -0.0032 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 0.0010 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 0.0024 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 633844 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 18 rings 6 9 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0009ABF400000001 > <PUBCHEM_MMFF94_ENERGY> 54.3786 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17967247585776418793 10319926 262 18270663313246721610 10498660 4 18339084787297044325 11582403 64 16694080104853052488 11640471 11 17531545242524442620 11725454 13 17199909381154790217 11796584 16 18270687442278603150 12236239 1 17676487245890060297 12403259 415 17775280586244092112 12500047 106 18342734100791257230 12553582 1 18264776643734685731 12788726 201 17969799659702557795 13009979 54 17895183368893711098 13134695 92 15213287609236082366 13140716 1 18266744769901092409 13538477 17 18187359904861770832 13583140 156 17845632808125998258 14178342 30 18410283684444410275 15219456 202 17489583480645798544 15842332 3 17676206870530543995 16752209 62 18408039636988925127 16945 1 18410573990227088231 18186145 218 17845943939476983915 18915476 22 16558747927682097636 19049666 15 17703236096177868082 19422 9 17748828526823711299 200 152 16732977647893809479 20510252 161 18343304794702381017 20600515 1 18341327816756128740 20871999 31 18339378438521298581 21065201 7 18413672396176339190 21639500 275 15482659213192271946 22112679 90 18040436589816310940 22182313 1 17917994979537353663 22943178 12 17775850116092756823 23175994 123 16988571199160910392 23402539 116 18412258432828570572 23419403 2 17686857960229010493 23526113 38 17202487689136161670 23557571 272 18202002131300170977 23559900 14 18200316511851179094 23598291 2 17603874415876402422 2748010 2 18131353007662877503 474 4 16733838643462170644 495365 180 17488167202205532255 5265222 85 18270972353624614430 573450 72 18260541217010556466 602551 16 18340766030965256378 6049 1 17703801326700862361 7615 1 17676481761327729677 77492 1 17676205770918624391 81228 2 18341905103510019465 88987 49 18410009914285535629 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 8.52 2.54 1.76 2.34 0 0 0 0 -4.46 0 3.42 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.297 > <PUBCHEM_SHAPE_VOLUME> 230.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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InChI
Structure for EE001134 (PCB-193)
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3D Structure for EE001134 (PCB-193)
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633844 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 -0.7609 2.7173 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -2.7188 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 -2.6636 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 2.6673 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 0.0032 2.7443 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -0.0013 -2.7445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 -0.0006 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.0017 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 1.2079 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 -1.2081 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.0025 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.0001 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -1.2071 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 1.2089 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 0.0005 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.0019 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 0.0015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 -0.0032 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 0.0010 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 0.0024 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 633844 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 18 rings 6 9 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0009ABF400000001 > <PUBCHEM_MMFF94_ENERGY> 54.3786 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17967247585776418793 10319926 262 18270663313246721610 10498660 4 18339084787297044325 11582403 64 16694080104853052488 11640471 11 17531545242524442620 11725454 13 17199909381154790217 11796584 16 18270687442278603150 12236239 1 17676487245890060297 12403259 415 17775280586244092112 12500047 106 18342734100791257230 12553582 1 18264776643734685731 12788726 201 17969799659702557795 13009979 54 17895183368893711098 13134695 92 15213287609236082366 13140716 1 18266744769901092409 13538477 17 18187359904861770832 13583140 156 17845632808125998258 14178342 30 18410283684444410275 15219456 202 17489583480645798544 15842332 3 17676206870530543995 16752209 62 18408039636988925127 16945 1 18410573990227088231 18186145 218 17845943939476983915 18915476 22 16558747927682097636 19049666 15 17703236096177868082 19422 9 17748828526823711299 200 152 16732977647893809479 20510252 161 18343304794702381017 20600515 1 18341327816756128740 20871999 31 18339378438521298581 21065201 7 18413672396176339190 21639500 275 15482659213192271946 22112679 90 18040436589816310940 22182313 1 17917994979537353663 22943178 12 17775850116092756823 23175994 123 16988571199160910392 23402539 116 18412258432828570572 23419403 2 17686857960229010493 23526113 38 17202487689136161670 23557571 272 18202002131300170977 23559900 14 18200316511851179094 23598291 2 17603874415876402422 2748010 2 18131353007662877503 474 4 16733838643462170644 495365 180 17488167202205532255 5265222 85 18270972353624614430 573450 72 18260541217010556466 602551 16 18340766030965256378 6049 1 17703801326700862361 7615 1 17676481761327729677 77492 1 17676205770918624391 81228 2 18341905103510019465 88987 49 18410009914285535629 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 8.52 2.54 1.76 2.34 0 0 0 0 -4.46 0 3.42 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.297 > <PUBCHEM_SHAPE_VOLUME> 230.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$