PC-Compound ::= { id { id cid 138681 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21 }, aid2 { 2, 3, 22, 23, 4, 24, 25, 5, 26, 27, 6, 28, 29, 7, 30, 31, 8, 32, 33, 9, 36, 37, 10, 34, 35, 14, 16, 15, 17, 12, 13, 38, 39, 19, 21, 18, 20, 18, 40, 19, 41, 20, 42, 21, 43, 44, 45, 46, 47 }, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 62412, 10, -4 }, { 52753, 10, -4 }, { 65, 10, -1 }, { 47753, 10, -4 }, { 7366, 10, -3 }, { 37753, 10, -4 }, { 6866, 10, -3 }, { 2866, 10, -3 }, { 5866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3866, 10, -3 }, { 53694, 10, -4 }, { 3732, 10, -3 }, { 5366, 10, -3 }, { 2, 10, 0 }, { 43627, 10, -4 }, { 3732, 10, -3 }, { 4366, 10, -3 }, { 2, 10, 0 }, { 68588, 10, -4 }, { 62952, 10, -4 }, { 46764, 10, -4 }, { 52753, 10, -4 }, { 588, 10, -2 }, { 63395, 10, -4 }, { 53579, 10, -4 }, { 46676, 10, -4 }, { 7903, 10, -3 }, { 7676, 10, -3 }, { 32964, 10, -4 }, { 39402, 10, -4 }, { 30839, 10, -4 }, { 2256, 10, -3 }, { 67584, 10, -4 }, { 74486, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 56815, 10, -4 }, { 4269, 10, -3 }, { 5676, 10, -3 }, { 14631, 10, -4 }, { 40506, 10, -4 }, { 4269, 10, -3 }, { 4056, 10, -3 }, { 14631, 10, -4 } }, y { { 765, 10, -3 }, { 10238, 10, -4 }, { -201, 10, -3 }, { 18898, 10, -4 }, { -701, 10, -3 }, { 18898, 10, -4 }, { -1567, 10, -3 }, { 2433, 10, -3 }, { -1567, 10, -3 }, { 1433, 10, -3 }, { -1567, 10, -3 }, { -567, 10, -3 }, { -1567, 10, -3 }, { -6913, 10, -4 }, { 933, 10, -3 }, { -2433, 10, -3 }, { 933, 10, -3 }, { -6913, 10, -4 }, { -67, 10, -3 }, { -2433, 10, -3 }, { -67, 10, -3 }, { 819, 10, -3 }, { 13826, 10, -4 }, { 8633, 10, -4 }, { 4038, 10, -4 }, { -201, 10, -3 }, { -7998, 10, -4 }, { 21019, 10, -4 }, { 25004, 10, -4 }, { -1011, 10, -3 }, { -164, 10, -3 }, { 1496, 10, -3 }, { 24875, 10, -4 }, { 30135, 10, -4 }, { 25437, 10, -4 }, { -21776, 10, -4 }, { -1779, 10, -3 }, { -1567, 10, -3 }, { -2187, 10, -3 }, { -1555, 10, -4 }, { 1243, 10, -3 }, { -297, 10, -2 }, { 1243, 10, -3 }, { -1555, 10, -4 }, { -377, 10, -3 }, { -297, 10, -2 }, { -377, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17 }, aid2 { 14, 16, 15, 17, 19, 21, 18, 20, 18, 19, 20, 21 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 238, 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 0 }, { 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 0 }, { 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 0 }, { 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 '00000371E0780000000000000000000000000000000000000000306000 000000000000014000001800000000000C00801800300080000000800220420000020000200000 0888000000880820228011108020002080000888070080C00E4000000000000000800000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H26/c1-2-4-6-8-19-11-15-21(16-12-19)17-20-13-9-1 8(10-14-20)7-5-3-1/h9-16H,1-8,17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DMCPGMNUZQZGNM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 74, 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 { 278203451, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H26" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 27843114, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCCCC2=CC=C(CC3=CC=C(CCC1)C=C3)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCCCC2=CC=C(CC3=CC=C(CCC1)C=C3)C=C2" }, { 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 { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 278203451, 10, -6 } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }