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Showing structure for CHEM020053: Flosequinan
4474062 -OEChem-10131908463D 26 27 0 1 0 0 0 0 0999 V2000 3.5579 -0.2501 -0.3585 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.6092 0.1922 0.2106 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 -2.2482 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 1.0766 -0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.6461 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.6408 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -0.7177 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 0.0351 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.0802 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 1.2829 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 0.9174 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -1.7451 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 3.0439 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -0.1078 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -1.4358 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -1.2502 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 2.1446 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 1.9367 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -2.7885 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 3.2285 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 3.3261 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 3.7228 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -2.2288 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 -1.3503 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.2471 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -0.7606 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4474062 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 0.25 10 -0.05 11 -0.15 12 -0.15 13 0.37 14 0.19 15 -0.15 16 0.19 17 0.15 18 0.15 19 0.15 2 -0.19 23 0.15 3 -0.57 4 -0.5 5 -0.57 6 0.1 7 0.09 8 0.07 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 1 5 cation 6 5 6 7 8 9 10 rings 6 6 7 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 004444CE00000001 > <PUBCHEM_MMFF94_ENERGY> 47.3431 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.395 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410568522148677743 10130415 120 18335420187849856315 10967382 1 18411421717216976614 11132069 177 18341890792536661594 11471102 20 18411134745009148863 12032990 46 18411708698405246166 12382932 28 18341335508952164139 13132413 78 18340490070330856548 13140716 1 18340203097832592552 13221675 6 18411141346057527463 13380535 76 18411421700253937431 13862211 1 18411414012452212735 15196674 1 18411139159903375495 15375462 189 18186516605234215266 15536298 74 18200595933496184640 16945 1 18339928108245988124 193761 8 17834961871183353079 200 152 18059568135859406679 20201158 50 18410295809026362327 20510252 161 18272089340682909824 20588541 1 18411423903524213303 21029758 11 18342734135414941037 21267235 1 18409740538295365018 21501502 16 18194687192510380887 2334 1 18195809802071458500 23402539 116 18272079496338045703 23402655 69 18342730777188067149 23419403 2 15974335609980743446 23463225 33 18408322202823596750 23559900 14 18343306964183059412 2748010 2 18268145546718171468 335352 9 18266742372454948396 34934 24 18411132554275335775 4072396 5 18338221683400868843 5104073 3 18410857685063900219 528886 8 18412824711244560883 53655031 270 18409729534541348682 537710 114 18409173224760490780 53812653 166 18343020012221024562 57005193 9 18412819166811157351 7097593 13 17682384855069934290 7364860 26 17982452903527997857 81228 2 18194418709324723312 8809292 202 18260834846961284987 90316 7 18262790766435841744 > <PUBCHEM_SHAPE_MULTIPOLES> 309.13 6.67 2.4 0.71 1.03 1.09 0.08 -1.07 0.79 -0.09 0.03 0.37 -0.12 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.565 > <PUBCHEM_SHAPE_VOLUME> 177.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020053: Flosequinan
