PC-Compound ::= { id { id cid 11027681 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 40, 41 }, aid2 { 2, 3, 4, 5, 12, 14, 15, 13, 16, 17, 7, 9, 11, 6, 8, 10, 15, 18, 16, 26, 17, 27, 10, 28, 29, 14, 19, 13, 25, 24, 23, 22, 21, 20, 34, 46, 35, 47, 36, 48, 37, 49, 38, 50, 39, 51, 40, 52, 41, 53, 33, 45, 32, 44, 31, 43, 30, 42, 31, 65, 64, 36, 63, 37, 62, 38, 61, 39, 60, 59, 58, 57, 56, 41, 55, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, double, single, double, double, double, double, double, double, 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, single, double, single, double, single, double, single, double, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 75725, 10, -4 }, { 67635, 10, -4 }, { 73239, 10, -4 }, { 72629, 10, -4 }, { 83815, 10, -4 }, { 80725, 10, -4 }, { 58193, 10, -4 }, { 82395, 10, -4 }, { 82564, 10, -4 }, { 88513, 10, -4 }, { 62688, 10, -4 }, { 54356, 10, -4 }, { 58279, 10, -4 }, { 59608, 10, -4 }, { 70725, 10, -4 }, { 59874, 10, -4 }, { 82877, 10, -4 }, { 86072, 10, -4 }, { 52894, 10, -4 }, { 99601, 10, -4 }, { 43767, 10, -4 }, { 65378, 10, -4 }, { 52014, 10, -4 }, { 43287, 10, -4 }, { 43459, 10, -4 }, { 38947, 10, -4 }, { 98219, 10, -4 }, { 90956, 10, -4 }, { 98056, 10, -4 }, { 104968, 10, -4 }, { 102222, 10, -4 }, { 117024, 10, -4 }, { 2, 10, 0 }, { 80933, 10, -4 }, { 43426, 10, -4 }, { 11776, 10, -3 }, { 22563, 10, -4 }, { 70517, 10, -4 }, { 43858, 10, -4 }, { 29551, 10, -4 }, { 30956, 10, -4 }, { 988, 10, -2 }, { 89905, 10, -4 }, { 9737, 10, -3 }, { 38869, 10, -4 }, { 92271, 10, -4 }, { 51996, 10, -4 }, { 99193, 10, -4 }, { 45094, 10, -4 }, { 59179, 10, -4 }, { 53218, 10, -4 }, { 42084, 10, -4 }, { 44965, 10, -4 }, { 26129, 10, -4 }, { 23849, 10, -4 }, { 38842, 10, -4 }, { 67396, 10, -4 }, { 1771, 10, -3 }, { 123135, 10, -4 }, { 37853, 10, -4 }, { 84054, 10, -4 }, { 14399, 10, -4 }, { 122165, 10, -4 }, { 106677, 10, -4 }, { 110867, 10, -4 } }, y { { 1681, 10, -4 }, { 7559, 10, -4 }, { -13089, 10, -4 }, { -7765, 10, -4 }, { 7559, 10, -4 }, { 1707, 10, -3 }, { -4688, 10, -4 }, { -2372, 10, -4 }, { -9518, 10, -4 }, { -137, 10, -3 }, { -7756, 10, -4 }, { 63, 10, -3 }, { -13825, 10, -4 }, { 1695, 10, -4 }, { 1707, 10, -3 }, { -19352, 10, -4 }, { -15872, 10, -4 }, { 26009, 10, -4 }, { -11116, 10, -4 }, { -27895, 10, -4 }, { -3507, 10, -3 }, { 26009, 10, -4 }, { 8735, 10, -4 }, { -18143, 10, -4 }, { 11796, 10, -4 }, { 6976, 10, -4 }, { 10814, 10, -4 }, { -15845, 10, -4 }, { 3031, 10, -4 }, { -2472, 10, -4 }, { -12294, 10, -4 }, { 2412, 10, -4 }, { -5169, 10, -4 }, { 3507, 10, -3 }, { -4345, 10, -4 }, { -18173, 10, -4 }, { -27527, 10, -4 }, { 3507, 10, -3 }, { 5694, 10, -4 }, { -724, 10, -3 }, { 7834, 10, -4 }, { 9186, 10, -4 }, { -21955, 10, -4 }, { 16956, 10, -4 }, { 13176, 10, -4 }, { 25937, 10, -4 }, { -17251, 10, -4 }, { -34082, 10, -4 }, { -41126, 10, -4 }, { 25937, 10, -4 }, { 14817, 10, -4 }, { -24225, 10, -4 }, { 1781, 10, -3 }, { 11725, 10, -4 }, { -9675, 10, -4 }, { 9339, 10, -4 }, { 40427, 10, -4 }, { -31385, 10, -4 }, { -21263, 10, -4 }, { -7061, 10, -4 }, { 40427, 10, -4 }, { -2509, 10, -4 }, { 5878, 10, -4 }, { -16606, 10, -4 }, { -564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 33, 34, 35, 40 }, aid2 { 15, 18, 16, 26, 17, 27, 10, 28, 29, 14, 19, 13, 25, 24, 23, 22, 21, 20, 34, 35, 36, 37, 38, 39, 40, 41, 33, 32, 31, 30, 31, 36, 37, 38, 39, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 852, 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 '00000371E07C0000000000000000000000000000000183060C183060C1 830000183060015400001800000000000E00801800300080000000800220420000020000200000 0888000000880820228011108020002080000888070080C00F8000000000100000000000000020 0001000008000000'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/C41H24/c1-2-14-26-25(13-1)37-27-15-3-5-17-29(27)39- 33-21-9-7-19-31(33)38(26)32-20-8-10-22-34(32)40(41(37,38)39,30-18-6-4-16-28(30 )37)36-24-12-11-23-35(36)39/h1-24H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UCZDRLAIZMPLNB-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 { 91, 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 { 516187801, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C41H24" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 51662926, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC=C 1C8(C1=CC=CC=C41)C1=CC=CC=C71" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC=C 1C8(C1=CC=CC=C41)C1=CC=CC=C71" }, { 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 { 516187801, 10, -6 } } }, count { heavy-atom 41, 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 } }