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Showing structure for CHEM018106: Fluxofenim
91747 -OEChem-10091913123D 31 32 0 0 0 0 0 0 0999 V2000 -0.3330 4.7300 0.0226 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -0.0803 0.0660 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 -1.8998 -1.0656 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -1.9494 1.1122 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 -1.0379 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -1.0935 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.3435 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 -1.8763 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 -1.8631 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 0.2869 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 0.0753 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -2.4219 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 0.4704 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -0.9438 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.1237 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 1.0827 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -1.2123 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 2.4504 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 2.4094 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 3.0932 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -2.6760 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 0.8941 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 0.7363 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 0.9149 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.1449 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -3.0208 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.0398 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 0.6274 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 0.5544 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 2.9705 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 2.8972 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 3 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91747 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 3 9 4 8 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.28 11 0.28 12 0.28 13 0.09 14 0.3 15 -0.15 16 -0.15 17 1.08 18 -0.15 19 -0.15 2 -0.34 20 0.18 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.56 6 -0.56 7 -0.22 8 -0.51 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 5 6 9 10 11 rings 6 13 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001666300000001 > <PUBCHEM_MMFF94_ENERGY> 50.6397 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.414 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18122909724512947391 116883 192 18197505030290707070 12035759 4 18045815401268973940 12054548 360 18335698347164750516 12553582 1 18410858737293911639 12788726 201 18264493888767543402 128993 33 17767144351108110065 13132413 78 18341615970432786844 13134695 92 18338785810154068095 14250199 8 18196363947859108775 17138139 8 17188645834302359341 17357779 13 18270388391524862855 18981168 100 17901659690050079247 20600515 1 18272381896785981270 20671657 1 18122913298062796871 21041028 32 18336841813899342249 21524375 3 17190948674984246980 23419403 2 17272536513631473960 23558518 356 17901116222179576002 3071541 158 18337110188898544534 3084891 72 18192419776138078659 350125 39 17977391860401247611 4175511 71 18411707603278146007 6438718 38 17772748269680055661 68521 5 18339364059319113094 6992083 37 18131624599825368999 7364860 26 18123188179995734756 74978 22 18267302208837057271 81228 2 18193564371989776402 9981440 41 17258204702044455617 > <PUBCHEM_SHAPE_MULTIPOLES> 369.05 5.72 4.46 1.16 3.75 5.13 0 -4.29 -0.15 -2.18 -0.02 -0.01 0.26 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 768.041 > <PUBCHEM_SHAPE_VOLUME> 212.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018106: Fluxofenim
