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Showing structure for CDB005681 (Methoxybenzaldehyde)
69088 -OEChem-10191921563D 21 22 0 0 0 0 0 0 0999 V2000 3.1957 1.2888 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 1.4525 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 0.8339 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -1.1455 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -0.7276 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 1.6357 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 0.7543 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -2.8603 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.3462 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 1.0418 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 2.4680 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -2.2242 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 -1.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 2.7198 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -3.2248 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -3.3166 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -3.2255 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -0.8106 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 1.6594 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69088 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.14 11 -0.15 12 -0.15 13 0.37 14 0.15 15 0.15 16 0.15 2 -0.55 20 0.15 21 0.15 3 0.03 4 0.12 5 -0.17 6 -0.15 7 -0.14 8 -0.15 9 0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 6 2 3 4 5 7 9 rings 6 3 4 6 8 11 12 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> 2 > <PUBCHEM_CONFORMER_ID> 00010DE000000001 > <PUBCHEM_MMFF94_ENERGY> 31.7243 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.322 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410575101953821831 12524768 44 18263365780967825255 12897270 3 18410575071915372661 13380535 21 18338531737358751961 13380535 76 18408600366217238771 14325111 11 18410856568303895488 14614273 12 18261101968099185821 14648413 74 18121220883231984235 15775835 57 18343306984861557441 16945 1 18194683670273162151 17990270 104 18122905330693078667 193761 8 18050568434905394628 19973954 147 18195247719870106049 20201158 50 18265330616768140683 20645476 183 17823432667675804630 20645477 70 18339918196279309135 20871998 184 17838908375045699254 21040471 1 18338797947990018086 21501502 16 18339358557238997641 2334 1 18410855490345978626 23402655 69 18341316813803790781 23463225 33 18334288735014445720 23552423 10 18337111138176117663 23559900 14 16684282142523319358 241688 4 17042043464539018954 2748010 2 18410015446224498934 5084963 1 18059016201747837728 528886 8 18339074990333665113 53812653 166 18343579672314224664 54173680 148 17904764732362073242 63268167 104 18267306430578529593 7364860 26 18198059179687339926 > <PUBCHEM_SHAPE_MULTIPOLES> 236.1 3.99 2.34 0.6 0.47 1.1 0 -1.22 0 -0.86 0 0.03 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.178 > <PUBCHEM_SHAPE_VOLUME> 129.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005681 (Methoxybenzaldehyde)
