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Showing structure for CHEM017354: Halofenozide
114994 -OEChem-09292115033D 42 43 0 0 0 0 0 0 0999 V2000 6.2503 -0.4985 -0.6719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 0.2887 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 0.9676 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 1.0608 -0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 0.7879 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.4761 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 2.9369 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 3.2581 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 2.7095 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 0.0819 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -1.3212 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 0.7630 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.4498 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -1.8642 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -2.0655 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -3.1911 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -3.3924 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 0.9290 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 -0.3122 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -3.9552 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 0.6337 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.6078 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -0.1350 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 2.7049 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 4.0216 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 2.4764 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 2.9594 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 3.2326 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 4.3220 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 2.2480 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 3.7808 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 2.3055 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.6440 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -1.2764 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -1.6336 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -3.6292 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -3.9873 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 1.5328 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -0.7265 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -4.9882 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 1.0101 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -1.2138 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 114994 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 5 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.54 11 0.09 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 -0.57 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.43 6 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 5 donor 4 6 7 8 9 hydrophobe 6 11 14 15 16 17 20 rings 6 13 18 19 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001C13200000001 > <PUBCHEM_MMFF94_ENERGY> 76.9594 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18201714076807771676 107951 10 18338799983614801279 11370993 70 18265329500134575494 11582403 64 16044977986477870336 12173636 292 18192990422266836364 12363563 72 17977100481119279974 12500047 106 18337951191140609860 12553582 1 18190171467726474106 12788726 201 18334846247143878411 13140716 1 18194125350463271827 13257819 101 16372399270018631757 13257819 37 18187919526743033125 133893 2 17252286628158455637 13681431 1 17543346511225959901 14081887 123 18267569360097342514 14251740 79 18342739576842781362 14251757 5 18261959638618566910 15042514 8 18336553832063320795 15463212 79 18187641358764526304 16752209 62 18189314849827007797 167882 2 17613425650233261253 18785283 64 16753257805104282457 20693207 138 18130511920270682420 21452121 199 17833262404232485728 23557571 272 18267571576311581752 23559900 14 18343298189580879752 23598288 3 17895777177991955189 23728640 28 18408326592148791819 3298306 158 17978507533800846806 4015057 19 17703776042529454760 4921388 177 18408891724277531964 5262128 65 17614834549724982395 559249 180 18190457156926029490 59755656 520 18200032811812870617 602551 16 18409445882675459008 81228 2 18338231678063962881 8809292 202 18342739641362236218 9709674 26 18271239538511335976 > <PUBCHEM_SHAPE_MULTIPOLES> 453.5 8.33 4.43 1.36 15.73 1.88 -0.13 -0.36 1.47 -6.15 0.34 -0.13 0.05 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 957.717 > <PUBCHEM_SHAPE_VOLUME> 256.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017354: Halofenozide
