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Showing structure for CHEM060384: 3-(Dimethylamino)-1-{3-[3-(trifluoromethyl)phenyl]-5-isoxazolyl}-2-propen-1-one
5704221 -OEChem-09192608223D 35 36 0 0 0 0 0 0 0999 V2000 -5.3989 2.0919 -0.0508 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 2.8787 0.4387 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 2.2247 -1.5900 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -2.6832 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 -2.0385 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -2.7121 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 1.8060 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -1.1054 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -1.4573 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 0.5240 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 0.1825 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -2.0518 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -0.6018 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 -0.4224 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -1.4212 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 -1.7102 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 1.9006 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -1.1752 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 0.2380 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 0.5759 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 2.9588 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 1.9982 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.9327 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -3.0609 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.4530 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5422 -0.1754 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 -2.4464 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 0.9800 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 -0.1750 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.8257 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 3.1090 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 3.8828 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 1.2276 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 1.9615 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 2.9661 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 9 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5704221 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 13 24 28 5 30 19 18 21 12 17 33 25 20 7 9 16 10 4 32 3 15 23 8 26 22 2 27 29 31 6 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.34 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.05 16 -0.15 17 1.16 18 0.64 19 -0.14 2 -0.34 20 -0.05 21 0.37 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 4 -0.02 5 -0.57 6 -0.41 7 -0.84 8 0.05 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 1 6 acceptor 1 7 cation 5 4 6 9 13 15 rings 6 8 10 11 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00570A1D00000001 > <PUBCHEM_MMFF94_ENERGY> 44.0836 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187370938822574289 10411042 1 17545603808715010963 11405975 8 18262237707750074082 11595378 159 16950553355442554788 12107183 9 18262786364790683106 12390115 104 18341347642239978592 12403259 118 18040720324219866052 12403259 415 18411429396877373974 12596602 18 16806444893506907504 12769317 202 18201432593420734440 12892183 10 17967817166949030866 12925494 130 18411417293944994361 12969540 114 16916786327262279090 12978246 48 18264212581068321068 13402501 40 18411980291010849080 13785724 45 17977659815649586250 14251764 38 18270684147452838648 14739800 52 18261098678238354192 14848178 96 18341608183741572832 15196674 1 18410577266617468934 17844677 252 18411428293070759362 17868525 174 18191577559232464018 20281389 69 18338516452182315808 20645477 56 18270403918259301802 21033648 144 18261665987478131325 21033648 29 18271517702131922792 21279426 13 18342747299958792780 21307412 95 9583252608375254387 21315764 268 18334855004560907412 21452121 103 18410291411528542394 22956985 138 16455747061615034067 23227448 37 18127693944714091966 23559900 14 18196373606956279210 245318 6 17679600079763789108 2838139 119 18270675493737055556 2916195 48 18411418453495603322 3459 39 18198887258504602976 34797466 226 17988934357338830703 4371632 12 16913940872521202073 445580 44 15791723092659460205 465052 167 11241965971982540552 5104073 3 18187650171657837506 633830 44 18339919325228454246 7808743 9 18339639066017079914 90127 26 18336558148268115482 9981440 41 18260271871122275787 > <PUBCHEM_SHAPE_MULTIPOLES> 409.23 14.26 3.52 0.8 14.33 1.18 -0.07 11.77 1.44 -0.42 -0.22 -0.44 0.13 1.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.887 > <PUBCHEM_SHAPE_VOLUME> 230.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060384: 3-(Dimethylamino)-1-{3-[3-(trifluoromethyl)phenyl]-5-isoxazolyl}-2-propen-1-one
