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Showing structure for CHEM015910: 3,4-Methylenedioxyphenyl-2-propanone
78407 -OEChem-10091911083D 23 24 0 0 0 0 0 0 0999 V2000 2.3823 -1.5938 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 0.6101 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -0.2225 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 0.2447 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -0.6431 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.6153 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 0.0621 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -0.8619 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 1.5305 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 1.7245 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -0.7925 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -0.2088 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -0.4644 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 0.9555 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -0.7743 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -1.8607 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.3885 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 2.7140 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -0.9101 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -1.1597 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 -0.6360 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 0.4057 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -1.3507 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78407 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 10 12 13 5 1 7 9 11 3 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 -0.15 11 0.56 12 0.45 13 0.06 16 0.15 17 0.15 18 0.15 2 -0.36 3 -0.57 4 -0.14 5 0.08 6 0.08 7 0.2 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 2 5 6 11 rings 6 4 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001324700000002 > <PUBCHEM_MMFF94_ENERGY> 26.9045 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.527 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18342458144636317583 11471102 20 18410569604290214116 11471102 22 18410298020660011937 11543360 7 15792026558006070518 12032990 46 18338517439481364398 12251169 10 18273214222576735167 13296908 3 18334852775467580079 13581323 91 16200431381798836485 14144814 61 18202565077121869503 14251717 144 18411416232913303583 14252887 29 18343589520721752310 15375462 478 17918277541351877425 15501101 241 18408884061549681796 15775835 57 17346600798289499873 16945 1 18341039792164638836 17844478 74 18259701181479115244 200 152 18130777980751906999 20201158 50 18186239524188402763 20279233 1 17894911841003267643 20281407 28 17894635850647007403 20645477 70 18338507560951355191 20871998 22 18199755747608992950 21501925 9 18410570695407027433 23048698 100 17917994996643278721 23557571 272 16732975414801057668 2748010 2 18125427623658125060 77492 1 17561080341181421245 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 6.48 1.41 0.86 3.92 0.33 -0.1 -1.86 -1.16 -0.88 0.05 0.48 -0.03 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 536.088 > <PUBCHEM_SHAPE_VOLUME> 138.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015910: 3,4-Methylenedioxyphenyl-2-propanone
