PC-Compound ::= { id { id cid 4105489 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 4, 27, 7, 8, 9, 18, 4, 5, 6, 17, 9, 10, 8, 19, 20, 7, 21, 22, 23, 24, 25, 26, 11, 12, 13, 28, 29, 14, 30, 15, 31, 16, 32, 16, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 3, bottom 9, below 10, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 41907, 10, -4 }, { 71298, 10, -4 }, { 73886, 10, -4 }, { 48978, 10, -4 }, { 92206, 10, -4 }, { 70181, 10, -4 }, { 6152, 10, -3 }, { 89618, 10, -4 }, { 53978, 10, -4 }, { 39318, 10, -4 }, { 5139, 10, -3 }, { 32247, 10, -4 }, { 3673, 10, -3 }, { 22588, 10, -4 }, { 27071, 10, -4 }, { 2, 10, 0 }, { 73958, 10, -4 }, { 69694, 10, -4 }, { 98119, 10, -4 }, { 94326, 10, -4 }, { 75998, 10, -4 }, { 67548, 10, -4 }, { 58473, 10, -4 }, { 56091, 10, -4 }, { 87497, 10, -4 }, { 95531, 10, -4 }, { 43511, 10, -4 }, { 45401, 10, -4 }, { 55774, 10, -4 }, { 33852, 10, -4 }, { 41114, 10, -4 }, { 18204, 10, -4 }, { 25466, 10, -4 }, { 14011, 10, -4 } }, y { { 3988, 10, -4 }, { -1743, 10, -4 }, { 7916, 10, -4 }, { -3083, 10, -4 }, { 328, 10, -4 }, { 21402, 10, -4 }, { 16402, 10, -4 }, { -9331, 10, -4 }, { -11743, 10, -4 }, { -5671, 10, -4 }, { -21402, 10, -4 }, { 14, 10, -2 }, { -1533, 10, -3 }, { -1188, 10, -4 }, { -17919, 10, -4 }, { -10848, 10, -4 }, { 1716, 10, -4 }, { -7732, 10, -4 }, { -1536, 10, -4 }, { 6154, 10, -4 }, { 23548, 10, -4 }, { 27016, 10, -4 }, { 21802, 10, -4 }, { 13408, 10, -4 }, { -15158, 10, -4 }, { -11196, 10, -4 }, { 9977, 10, -4 }, { -23007, 10, -4 }, { -25786, 10, -4 }, { 7389, 10, -4 }, { -19714, 10, -4 }, { 3196, 10, -4 }, { -23907, 10, -4 }, { -12452, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 10, 10, 12, 13, 14, 15 }, aid2 { 1, 12, 13, 14, 15, 16, 16 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 287, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07220000000000000000000000000000000000000003C58B1 000000000000010000001E00100800000D4CC19804300083C00200800224424000020000200200 0888800808880A262280911184700024D001989807B0C0E00E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methylene-3-phenyl-quinuclidin-1-ium-3-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methylene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methylene-3-phenyl-quinuclidin-1-ium-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H17NO/c1-11-14(16,12-5-3-2-4-6-12)13-7-9-15(11)1 0-8-13/h2-6,13,16H,1,7-10H2/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ZZNFAHFZYUQEAO-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 216138839, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H18NO+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 21629882, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C=C1C(C2CC[NH+]1CC2)(C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C=C1C(C2CC[NH+]1CC2)(C3=CC=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 247, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 216138839, 10, -6 } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }