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Showing structure for FDB017357 (1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one)
5375218 -OEChem-09042108583D 37 37 0 0 0 0 0 0 0999 V2000 3.1615 -1.1949 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -1.1061 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -0.6039 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 0.7253 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 0.0325 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 1.7881 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 1.3372 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -1.6829 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -2.2565 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -0.3844 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 2.5054 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 0.2841 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -0.1904 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.6507 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 0.0959 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -0.4848 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 -1.3470 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 1.0345 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 0.6313 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 2.1214 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 2.6572 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.9056 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -2.1610 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -2.4434 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -2.9709 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -2.8303 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -1.8769 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -1.2531 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 2.9748 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.2442 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 3.2664 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 1.1373 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.6672 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 0.6870 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 0.0568 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.7263 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.9190 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5375218 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 16 10 19 4 7 8 20 18 13 14 12 15 11 9 6 21 1 2 3 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 -0.15 11 0.14 12 -0.14 13 0.49 14 0.06 2 0.14 28 0.15 32 0.15 5 -0.14 6 0.14 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 15 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 2 > <PUBCHEM_CONFORMER_ID> 005204F200000005 > <PUBCHEM_MMFF94_ENERGY> 32.0896 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18410858771981132854 10680689 15 18201726184500076446 11680986 33 18124308561365851161 12932764 1 18060133271613590850 13024252 1 17894349995157121643 14911166 2 18412255143332170517 15669948 3 18341606014693287454 16945 1 18271512161792532107 18186145 218 17240759593113291682 187816 3 18410851054008752365 200 152 18335419093097399966 20279233 1 17346599668987472598 20300324 65 18343021099053628092 20510252 161 18342179908144342513 20645476 183 18040150708619671379 20645477 70 17417540103588268798 20871998 184 18272938215093307975 20871999 31 18409721876989135037 21029758 27 18335426798353443249 21267235 1 18337682987185692730 21339142 51 18409731798052365149 21524375 3 17980757147660820489 2297311 6 18271822223913394164 23402539 116 18272363153184587949 23557571 272 18272943713005154044 23559900 14 18413385424406179456 2748010 2 18051118500436846033 3312278 4 18334580169783185906 4028521 119 18409444756750754700 4175511 318 18409445873463214573 474 4 17313957449603085700 559249 180 18266175020798702454 81228 2 18271255910536798272 9709674 26 18340494382921360686 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 7.84 2.17 0.95 11.31 0.36 -0.13 0.01 -1.38 -1.76 0.33 -0.25 -0.34 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 603.246 > <PUBCHEM_SHAPE_VOLUME> 179.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017357 (1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one)
