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Showing structure for CHEM008244: Thifluzamide
86389 -OEChem-10091909263D 32 33 0 0 0 0 0 0 0999 V2000 -1.0382 -2.4781 -1.6130 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 1.3089 2.7077 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -2.0568 0.2487 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 2.3852 -0.6553 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 2.4593 0.5167 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 2.0096 -1.6088 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 1.1782 -1.2122 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8310 1.0770 -0.1234 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 -0.6615 -1.2661 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.1083 0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.9268 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -0.7171 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -0.4230 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -0.4278 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 0.2996 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -0.5634 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 0.0114 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -1.6768 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.2795 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 0.3058 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -0.2575 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 1.7441 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 -1.1266 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 0.4587 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -2.7529 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7433 0.3647 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -1.4799 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -1.6879 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 1.1333 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 -3.1960 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 -3.5433 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 -2.3580 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 7 26 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86389 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 8 2 3 7 12 9 6 11 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.11 10 -0.36 11 -0.57 12 -0.55 13 -0.57 14 -0.05 15 0.05 16 0.12 17 0.71 18 0.2 19 0.11 2 -0.11 20 0.11 21 0.08 22 1.2 23 -0.15 24 -0.15 25 0.18 26 1.3 27 0.37 28 0.15 29 0.15 3 -0.08 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 acceptor 1 2 hydrophobe 5 3 13 14 15 18 rings 6 16 19 20 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0001517500000001 > <PUBCHEM_MMFF94_ENERGY> 79.3525 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16128385895136793138 11578080 2 18056169553559953872 12166972 35 18342736295282207912 12236239 1 18342737403515833795 12403260 363 18272091535131363416 12616971 3 18200890482221105939 12788726 201 17561094587376952481 13533116 47 18411700976481186066 13583140 156 18190476041116125187 13878862 14 18262219097688247516 14117953 113 18271526377892157278 14739800 52 17560230445080360856 15183329 4 18411702063065850181 17349148 13 17632304457812759880 1813 80 18194414299427551582 18222031 100 15769780168915549449 18335252 114 18334565825230974413 20157964 124 18408042909605941327 20511986 3 18271231824781766370 20612939 158 18335145293322283674 20642791 105 17914614951871023688 20715895 44 18198346148291193089 21033648 29 16877952658368142336 21033650 10 16055782896123732938 2132832 1 18200595796289431384 23402539 116 17131829829277120123 23557571 272 15913059672957803546 23559900 14 18411699898465721466 23569914 2 17392707740691777965 2838139 119 18188484675962660189 29717793 49 18130792222235985742 3004659 81 18272933804367973902 34797466 226 15195286468784156912 3633792 109 18341332193327056394 4073 2 17749397026249627266 439807 62 18272083964122716831 474 4 18190752019157260304 5104073 3 18410017670996849786 59755656 215 16660641804542451131 633830 44 16660646309846788002 67856867 119 18271803566786418082 6913067 236 15769772429358062376 9981440 41 17546723111762402248 > <PUBCHEM_SHAPE_MULTIPOLES> 485.46 14.32 2.54 1.59 8.24 0.28 0.38 -0.08 -2.96 -3.25 -0.24 0.26 -0.73 -2.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1004.154 > <PUBCHEM_SHAPE_VOLUME> 284.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008244: Thifluzamide
