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Showing structure for CDB005566 (2-Vinylquinoline)
69875 -OEChem-12282221193D 21 22 0 0 0 0 0 0 0999 V2000 0.9049 0.7685 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.8008 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 0.5159 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -1.8603 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -1.0277 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 1.5682 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -0.2823 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -1.6032 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 0.0433 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 1.3428 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 0.0480 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 1.2876 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -2.8922 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -2.0411 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 2.5954 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -2.4251 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -0.1359 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 2.1844 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -0.7911 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 1.4140 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 2.1842 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 11 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 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69875 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.62 10 -0.15 11 -0.18 12 -0.3 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 3 0.31 4 -0.15 5 -0.15 6 -0.15 7 0.34 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 12 hydrophobe 6 1 2 3 4 7 8 rings 6 2 3 5 6 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000110F300000001 > <PUBCHEM_MMFF94_ENERGY> 33.9917 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.329 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18337952285888103156 11132069 177 18411694404928151896 11543360 7 15625932196667587752 12346645 44 18411419505504069480 13024252 1 12179835117856083775 13380535 21 18340780234089528379 13380535 76 18410009931523667362 14325111 11 18410856542649947876 14614273 12 18260541182803935493 14897335 6 18410849928231416127 15536298 74 18270679771292549070 15775835 57 18341617001087625465 16945 1 18410855481745598467 17846911 113 18412256263980940168 18186145 218 18272660012997916092 193761 8 17834395614163155492 20510252 161 18343307001972848752 20871998 184 18200318864976701815 21501502 16 18339920394648391139 23235685 24 18409442591992025420 23402539 116 18341038726722625278 23402655 69 18269259194011850837 23463225 33 18262513698269338138 23552423 10 18191587454230393619 23559900 14 18272936047026509804 2748010 2 18337958865798956863 369184 2 16660360363909167027 528886 8 18411131446305583819 53812653 166 18343298180236616704 6333449 129 18412823620306958940 7364860 26 18197778795785465718 > <PUBCHEM_SHAPE_MULTIPOLES> 241.97 5.29 1.84 0.61 2.19 0.24 0 -1.93 0.01 -0.06 0 -0.01 0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 528.069 > <PUBCHEM_SHAPE_VOLUME> 131.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005566 (2-Vinylquinoline)
