PC-Compound ::= { id { id cid 4011 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 16, 21, 41, 4, 6, 7, 8, 5, 9, 10, 22, 5, 23, 24, 25, 26, 9, 12, 10, 13, 11, 27, 28, 14, 15, 16, 29, 30, 18, 31, 17, 32, 19, 34, 20, 33, 35, 36, 20, 37, 19, 38, 40, 39, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 66979, 10, -4 }, { 58013, 10, -4 }, { 60601, 10, -4 }, { 48235, 10, -4 }, { 56895, 10, -4 }, { 40693, 10, -4 }, { 76333, 10, -4 }, { 55425, 10, -4 }, { 35693, 10, -4 }, { 78921, 10, -4 }, { 62496, 10, -4 }, { 35624, 10, -4 }, { 83584, 10, -4 }, { 25278, 10, -4 }, { 88939, 10, -4 }, { 59908, 10, -4 }, { 93666, 10, -4 }, { 25208, 10, -4 }, { 2, 10, 0 }, { 96361, 10, -4 }, { 64391, 10, -4 }, { 6525, 10, -3 }, { 45188, 10, -4 }, { 42806, 10, -4 }, { 62712, 10, -4 }, { 54263, 10, -4 }, { 49806, 10, -4 }, { 51869, 10, -4 }, { 68115, 10, -4 }, { 66052, 10, -4 }, { 38786, 10, -4 }, { 8191, 10, -3 }, { 90475, 10, -4 }, { 2224, 10, -3 }, { 54289, 10, -4 }, { 56352, 10, -4 }, { 98033, 10, -4 }, { 22129, 10, -4 }, { 102344, 10, -4 }, { 138, 10, -2 }, { 72968, 10, -4 }, { 58402, 10, -4 }, { 62786, 10, -4 }, { 70379, 10, -4 } }, y { { -23474, 10, -4 }, { 9987, 10, -4 }, { 19646, 10, -4 }, { 28133, 10, -4 }, { 33133, 10, -4 }, { -13, 10, -4 }, { 2399, 10, -4 }, { 328, 10, -4 }, { 8647, 10, -4 }, { 12058, 10, -4 }, { -6743, 10, -4 }, { -9113, 10, -4 }, { -5079, 10, -4 }, { 8808, 10, -4 }, { 14909, 10, -4 }, { -16402, 10, -4 }, { -2461, 10, -4 }, { -9193, 10, -4 }, { -172, 10, -4 }, { 76, 10, -2 }, { -33133, 10, -4 }, { 23749, 10, -4 }, { 33532, 10, -4 }, { 25138, 10, -4 }, { 35278, 10, -4 }, { 38746, 10, -4 }, { 2948, 10, -4 }, { -4751, 10, -4 }, { -9363, 10, -4 }, { -1664, 10, -4 }, { -14446, 10, -4 }, { -11049, 10, -4 }, { 20916, 10, -4 }, { 14213, 10, -4 }, { -13782, 10, -4 }, { -21481, 10, -4 }, { -6862, 10, -4 }, { -14574, 10, -4 }, { 9228, 10, -4 }, { -148, 10, -4 }, { -21869, 10, -4 }, { -31528, 10, -4 }, { -39122, 10, -4 }, { -34738, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 10, 12, 13, 14, 15, 17, 18 }, aid2 { 9, 12, 10, 13, 14, 15, 18, 17, 19, 20, 20, 19 } } } } } }, 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 { 339, 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 1 }, { 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 4 }, { 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 '00000371E07A00000000000000000000000000000000000000003060C1 830000000000C14000001C00100000000F00C11804320082C00000800220420000020000200000 0888800800880820228091108420002090000888071080C00F8000000000100000800004000020 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/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16) 20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "QSLMDECMDJKHMQ-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 { 46, 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 { 27718305, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H23N" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 27740332, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24" }, { 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 { 12, 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 { 27718305, 10, -5 } } }, 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 } }