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Showing structure for FDB017358 (1-Isopropyl-4-methylbenzene)
7463 -OEChem-09032121083D 24 24 0 0 0 0 0 0 0999 V2000 2.1661 -0.3563 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -0.2034 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 0.2415 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 0.2407 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 1.0698 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -1.3334 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.0827 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 1.2129 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -1.1904 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -1.4270 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 1.3286 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.0285 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -0.1886 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -0.1898 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 0.0277 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 1.3278 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 1.9637 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 2.2100 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -2.0785 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -0.6000 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 1.1515 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 0.2754 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7463 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 0.14 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 5 -0.15 6 -0.15 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 1 3 4 hydrophobe 6 2 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001D2700000001 > <PUBCHEM_MMFF94_ENERGY> 23.3026 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411975896910463681 12932764 1 17917992754438371470 14325111 11 18410856521095931649 14993402 34 18187372033907352893 15310529 11 16588022424434049565 15775835 57 17603876632190277420 16945 1 18410573989673252261 19026448 4 16343703231629295317 19026448 5 16298386859890500977 193761 8 17689999359427783751 20201158 50 17775570823254864166 20645464 45 17917419952130588642 20645476 183 17749682881845014110 20653085 51 16199883773283954411 21040471 1 18338797806076801222 21293036 1 18409737278504423197 23235685 24 18410012122062132645 23402655 69 18123451814823588757 23552423 10 17826236477586227581 2748010 2 18123185972693741941 29004967 10 16415761929289279970 369184 2 18201145603173057674 5084963 1 18262802835261878978 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 4.84 1.23 0.93 0.52 0.11 0 -0.46 0 0.37 0 -0.9 -0.08 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 416.506 > <PUBCHEM_SHAPE_VOLUME> 116.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017358 (1-Isopropyl-4-methylbenzene)