PC-Compound ::= { id { id cid 30521 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { cl, o, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 14, 46, 4, 6, 11, 27, 7, 8, 28, 6, 9, 10, 29, 30, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 13, 40, 14, 41, 42, 43, 44, 45, 15, 16, 18, 20, 17, 19, 21, 47, 22, 48, 23, 49, 24, 50, 25, 52, 26, 51, 25, 53, 26, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 40, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 84539, 10, -4 }, { 47457, 10, -4 }, { 46117, 10, -4 }, { 27798, 10, -4 }, { 30386, 10, -4 }, { 48705, 10, -4 }, { 1802, 10, -3 }, { 10477, 10, -4 }, { 2668, 10, -3 }, { 5477, 10, -4 }, { 46117, 10, -4 }, { 37457, 10, -4 }, { 54778, 10, -4 }, { 37457, 10, -4 }, { 37457, 10, -4 }, { 27457, 10, -4 }, { 22457, 10, -4 }, { 28797, 10, -4 }, { 22457, 10, -4 }, { 46117, 10, -4 }, { 12457, 10, -4 }, { 28797, 10, -4 }, { 12457, 10, -4 }, { 46117, 10, -4 }, { 7457, 10, -4 }, { 37457, 10, -4 }, { 51487, 10, -4 }, { 28203, 10, -4 }, { 30458, 10, -4 }, { 54618, 10, -4 }, { 50826, 10, -4 }, { 14972, 10, -4 }, { 12591, 10, -4 }, { 5108, 10, -4 }, { 13577, 10, -4 }, { 32497, 10, -4 }, { 24048, 10, -4 }, { 2771, 10, -4 }, { 0, 10, 0 }, { 51487, 10, -4 }, { 35336, 10, -4 }, { 31351, 10, -4 }, { 51678, 10, -4 }, { 60147, 10, -4 }, { 57878, 10, -4 }, { 50557, 10, -4 }, { 25557, 10, -4 }, { 23427, 10, -4 }, { 25557, 10, -4 }, { 51487, 10, -4 }, { 23427, 10, -4 }, { 9357, 10, -4 }, { 9357, 10, -4 }, { 51487, 10, -4 }, { 1257, 10, -4 }, { 37457, 10, -4 } }, y { { 45725, 10, -4 }, { 362, 10, -2 }, { 612, 10, -2 }, { 68788, 10, -4 }, { 78447, 10, -4 }, { 70859, 10, -4 }, { 86934, 10, -4 }, { 58788, 10, -4 }, { 91934, 10, -4 }, { 67448, 10, -4 }, { 512, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 2754, 10, -3 }, { 212, 10, -2 }, { 4486, 10, -3 }, { 212, 10, -2 }, { 2754, 10, -3 }, { 112, 10, -2 }, { 4486, 10, -3 }, { 112, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 581, 10, -2 }, { 62602, 10, -4 }, { 72248, 10, -4 }, { 68995, 10, -4 }, { 76685, 10, -4 }, { 92333, 10, -4 }, { 8394, 10, -3 }, { 55688, 10, -4 }, { 53419, 10, -4 }, { 94079, 10, -4 }, { 97547, 10, -4 }, { 73026, 10, -4 }, { 64543, 10, -4 }, { 543, 10, -2 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 40831, 10, -4 }, { 431, 10, -2 }, { 51569, 10, -4 }, { 30831, 10, -4 }, { 2217, 10, -3 }, { 243, 10, -2 }, { 5023, 10, -3 }, { 243, 10, -2 }, { 81, 10, -2 }, { 2217, 10, -3 }, { 5023, 10, -3 }, { 81, 10, -2 }, { 362, 10, -2 }, { 0, 10, 0 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 13, 18, 20, 17, 19, 21, 22, 23, 24, 25, 26, 25, 26 } } } } } }, charge 0, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 398, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07A20000400000000000000000000000000000000003C78C1 020000000000014000001E00100800000D6CC19804320083C00200800220420000020000200000 08888008088808262280911084700026D00188980790C0E00E8000000000000000100000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(3-azoniabicyclo[2.2.2]octan-3-yl)-1,1-diphenyl-butan-1-ol ;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(3-azoniabicyclo[2.2.2]octan-3-yl)-1,1-diphenyl-1-butanol; chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(3-azoniabicyclo[2.2.2]octan-3-yl)-1,1-diphenylbutan-1-ol; chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(3-azoniabicyclo[2.2.2]octan-3-yl)-1,1-diphenyl-butan-1-ol ;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(3-azoniabicyclo[2.2.2]octan-3-yl)-1,1-diphenyl-butan-1-ol ;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H29NO.ClH/c1-18(24-17-19-12-14-22(24)15-13-19)16 -23(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21;/h2-11,18-19,22,25H,12-17H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZRAQGWSMJBXNRL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 371201592, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H30ClNO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3719434, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)[NH+]3CC4CCC3CC4.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)[NH+]3CC4CCC3CC4.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 247, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 371201592, 10, -6 } } }, count { heavy-atom 26, 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 2, tautomers 1 } }