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Showing structure for FDB000838 (Vanillin)
1183 -OEChem-09042100303D 19 19 0 0 0 0 0 0 0999 V2000 2.2627 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 1.7917 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -0.3030 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 -0.2634 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -0.1985 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.9281 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.1309 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.1959 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.8606 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.8912 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -2.4077 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 1.7848 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 2.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.9940 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 -2.7702 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.7701 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -2.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 2.7496 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1183 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 0.42 11 0.28 12 0.15 13 0.15 14 0.15 15 0.06 19 0.45 2 -0.53 3 -0.57 4 0.08 5 0.09 6 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000049F00000006 > <PUBCHEM_MMFF94_ENERGY> 35.4415 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12795757797509687692 13380535 76 18191300692006413042 14128692 85 18338806598012019294 161256 15 18409448076781462996 16945 1 18338516477134454757 193761 8 18266458715587748388 20201158 50 18335136513982005779 20645476 183 17391364283478971652 20645477 70 18410568509860024463 20871998 184 17841141161049831630 20871998 22 18270123387927521950 21040471 1 17546164563643828836 21501502 16 18339367361648037585 23235685 24 18192424401422048641 23402655 69 18341036511468904165 23552423 10 18334862692510136644 241688 4 18264489473055951104 2748010 2 18337665321906193605 29004967 10 18262521527825939729 528862 383 18336539520878388266 528886 8 18195241350212216041 63268167 104 18340491161690159257 7364860 26 18343019999710642946 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 3.98 2.24 0.59 2.19 0.05 0 -1.59 0 -1.51 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 436.088 > <PUBCHEM_SHAPE_VOLUME> 118.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000838 (Vanillin)