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Showing structure for CDB005614 (3-Allylquinoline)
13811728 -OEChem-12282221273D 24 25 0 0 0 0 0 0 0999 V2000 0.4481 1.8202 0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.5320 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.3665 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 0.7697 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -0.7140 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 0.1992 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 1.6020 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -1.6055 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 0.9498 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -1.3967 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -0.1173 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.1051 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.2367 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.7051 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 1.1143 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -0.5828 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 2.4899 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -2.6112 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 1.9423 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -2.2286 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 0.0548 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 0.6577 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 -1.3876 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 -2.0270 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13811728 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.62 10 -0.15 11 -0.15 12 -0.29 13 -0.3 14 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 4 0.31 5 -0.15 6 0.28 7 0.16 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 13 hydrophobe 6 1 2 3 4 5 7 rings 6 2 4 8 9 10 11 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> 1 > <PUBCHEM_CONFORMER_ID> 00D2C01000000001 > <PUBCHEM_MMFF94_ENERGY> 32.5005 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.329 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18272649047687732351 11132069 177 18200860846867836454 11471102 20 18412818084131109325 11471102 22 18411989078355064147 11543360 7 16081098081621640014 11769659 78 17822286838577467307 12032990 46 18410014303757975358 12251169 10 18273217529960093815 12932764 1 17489011713050879764 13296908 3 18334853892422840519 13705890 14 17240201015067273582 14252887 29 18202291285673203662 15219456 202 18408317778981005597 15309172 13 18060698381761547335 15375462 189 18201715171634171819 15501101 241 18410572911504891141 16945 1 18270949215738666708 17844478 74 18334010571167616869 19026448 5 15936404503316653052 200 152 18059282250130462239 20201158 50 18334294262416069451 20279233 1 18259700091111225383 20281407 28 18186524284936245019 20645477 70 18271230626380656207 20871998 22 18199477583835789599 21256008 23 18272091616746213249 21501925 9 18409728482569610795 23402539 116 14418127392296921966 23463225 33 18412261722731366524 23557571 272 17023173925356487941 23559900 14 18116423748697709770 25610 137 18409450280089201252 2748010 2 18126273156484162476 276578 36 15051740771896946663 5104073 3 18268703927316799680 8809292 202 18186806906622199555 > <PUBCHEM_SHAPE_MULTIPOLES> 262.55 6.72 1.68 0.77 4.25 0.14 0 -2.44 -1.54 -0.43 -0.05 0.31 -0.05 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 565.834 > <PUBCHEM_SHAPE_VOLUME> 143.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005614 (3-Allylquinoline)
