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Showing structure for CDB006007 (3-Propylquinoline)
146545 -OEChem-12282222163D 26 27 0 0 0 0 0 0 0999 V2000 -0.4227 1.7806 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -0.0620 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 0.1977 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.3089 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -0.5697 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -0.8389 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 0.7726 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 1.4782 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -0.6088 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.5969 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 1.0393 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -1.3015 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 0.0183 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.9268 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 0.7846 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 0.5689 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -1.1496 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.8633 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 2.3354 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -1.5052 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.2270 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -0.7782 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -2.6336 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 2.0651 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.0978 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 0.2579 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 146545 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 18 0.15 19 0.15 2 0.14 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.14 6 -0.15 7 0.31 8 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 9 hydrophobe 6 1 3 5 6 7 8 rings 6 5 7 10 11 12 13 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> 00023C7100000001 > <PUBCHEM_MMFF94_ENERGY> 30.6704 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.329 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18335423499348775720 10465860 250 18413384328672619304 11132069 177 18342181037609672415 11401426 45 18343015580252650997 11543360 7 15502948539656111862 11769659 78 18263080066663273151 12032990 46 18411990169050027302 12119455 92 16917062231476340654 12251169 10 18342175570358962672 124424 183 18260544537273516231 13214271 11 18201715141506051924 13288520 33 18409449163882955470 13690532 89 18335700567963444727 15219456 202 17774447070779032694 15375462 189 18040995133433778738 16945 1 18341344326825990925 17804303 29 18342741827474216112 18186145 218 12396299274693364590 19422 9 18113625620131973486 20279233 1 17847066570861155382 20510252 161 18130227030230683776 20645464 45 17704355467723819367 20871998 184 18201719535294558102 21267235 1 18409176518789540026 21501502 16 18267872872387952133 21501925 9 18340764948300753020 2297311 6 18272381841378304172 232386 152 18409735096618884302 23402539 116 18272923921716395199 23463225 33 18408325492684143038 23552423 10 17974294519049848917 23559900 14 18200042725029536854 2748010 2 18196374942853846269 42 15 18408884014932697898 43471831 8 18262234400778366834 5104073 3 18339932631273851985 53655031 270 18334575715828220874 7364860 26 18126007310814729580 8809292 202 18188496894648764347 90316 7 18261388893405556748 > <PUBCHEM_SHAPE_MULTIPOLES> 262.55 7.32 1.55 0.73 6.78 0.21 0 -2.09 1.57 -0.84 -0.02 0.26 -0.03 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 561.309 > <PUBCHEM_SHAPE_VOLUME> 145.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006007 (3-Propylquinoline)
