PC-Compound ::= { id { id cid 200589 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 16, 32, 18, 31, 17, 33, 31, 32, 33, 10, 29, 30, 40, 11, 27, 28, 41, 12, 25, 26, 42, 13, 24, 14, 23, 15, 22, 16, 31, 17, 32, 18, 33, 21, 20, 19, 34, 37, 35, 38, 36, 39, 34, 43, 35, 44, 36, 45, 58, 59, 60, 55, 56, 57, 52, 53, 54, 49, 50, 51, 46, 47, 48, 61, 62, 63, 64, 65, 66, 67, 68, 69, 73, 74, 75, 70, 71, 72 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, 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, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 5166, 10, -3 }, { 38, 10, -1 }, { 53989, 10, -4 }, { 53731, 10, -4 }, { 46443, 10, -4 }, { 81975, 10, -4 }, { 29176, 10, -4 }, { 5516, 10, -3 }, { 77075, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 6666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 6166, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 66729, 10, -4 }, { 73081, 10, -4 }, { 2, 10, 0 }, { 82353, 10, -4 }, { 6414, 10, -3 }, { 20574, 10, -4 }, { 37894, 10, -4 }, { 91974, 10, -4 }, { 76875, 10, -4 }, { 46327, 10, -4 }, { 37841, 10, -4 }, { 4666, 10, -3 }, { 6166, 10, -3 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 77145, 10, -4 }, { 73161, 10, -4 }, { 29176, 10, -4 }, { 61629, 10, -4 }, { 81683, 10, -4 }, { 51776, 10, -4 }, { 75775, 10, -4 }, { 3451, 10, -3 }, { 14643, 10, -4 }, { 88553, 10, -4 }, { 64116, 10, -4 }, { 52526, 10, -4 }, { 46255, 10, -4 }, { 40127, 10, -4 }, { 82208, 10, -4 }, { 73713, 10, -4 }, { 71542, 10, -4 }, { 92046, 10, -4 }, { 98174, 10, -4 }, { 91903, 10, -4 }, { 34856, 10, -4 }, { 43299, 10, -4 }, { 40931, 10, -4 }, { 17413, 10, -4 }, { 15241, 10, -4 }, { 23736, 10, -4 }, { 34679, 10, -4 }, { 32508, 10, -4 }, { 41002, 10, -4 }, { 14643, 10, -4 }, { 80224, 10, -4 }, { 78542, 10, -4 }, { 35376, 10, -4 }, { 29248, 10, -4 }, { 22977, 10, -4 }, { 78521, 10, -4 }, { 87016, 10, -4 }, { 84845, 10, -4 }, { 56296, 10, -4 }, { 58467, 10, -4 }, { 66962, 10, -4 } }, y { { 3024, 10, -4 }, { 3024, 10, -4 }, { -25636, 10, -4 }, { 18024, 10, -4 }, { -1901, 10, -4 }, { -9905, 10, -4 }, { 33339, 10, -4 }, { -8098, 10, -4 }, { -27322, 10, -4 }, { 28439, 10, -4 }, { -16815, 10, -4 }, { -17322, 10, -4 }, { 18024, 10, -4 }, { -16976, 10, -4 }, { -11976, 10, -4 }, { 13024, 10, -4 }, { -25636, 10, -4 }, { -1976, 10, -4 }, { 3371, 10, -4 }, { -34736, 10, -4 }, { 18093, 10, -4 }, { -12184, 10, -4 }, { -25796, 10, -4 }, { 33717, 10, -4 }, { -32422, 10, -4 }, { -32221, 10, -4 }, { -7982, 10, -4 }, { 504, 10, -4 }, { 43338, 10, -4 }, { 28239, 10, -4 }, { 13024, 10, -4 }, { -8316, 10, -4 }, { -16976, 10, -4 }, { -1768, 10, -4 }, { -34816, 10, -4 }, { 28509, 10, -4 }, { 1337, 10, -3 }, { -43338, 10, -4 }, { 12993, 10, -4 }, { 36501, 10, -4 }, { -817, 10, -3 }, { -2416, 10, -3 }, { -15305, 10, -4 }, { -25772, 10, -4 }, { 39917, 10, -4 }, { 4341, 10, -3 }, { 49538, 10, -4 }, { 43266, 10, -4 }, { 3666, 10, -4 }, { 5837, 10, -4 }, { -2658, 10, -4 }, { -14182, 10, -4 }, { -791, 10, -3 }, { -1783, 10, -4 }, { -37626, 10, -4 }, { -35259, 10, -4 }, { -26816, 10, -4 }, { -27088, 10, -4 }, { -35584, 10, -4 }, { -37755, 10, -4 }, { 33572, 10, -4 }, { 25077, 10, -4 }, { 22906, 10, -4 }, { 1353, 10, -4 }, { -40198, 10, -4 }, { 31588, 10, -4 }, { 13298, 10, -4 }, { 1957, 10, -3 }, { 13442, 10, -4 }, { 766, 10, -3 }, { 9831, 10, -4 }, { 18326, 10, -4 }, { -40176, 10, -4 }, { -48671, 10, -4 }, { -465, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 13, 24, 14, 23, 15, 22, 16, 17, 18, 21, 20, 19, 34, 35, 36, 34, 35, 36 } } } } } }, 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 { 781, 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 6 }, { 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 3 }, { 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 '00000371F07C38000000000000000000000000000000000000003060C0 000000000000015000001A00000000000D04809800320E80000400880220D20800020800242000 0888010408C80C273684351A823B60A5E01108A90788C8F08EC000030000180000800006000030 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/C33H36O6/c1-16(2)22-13-10-19(7)28-25(22)31(34)38-29 -20(8)11-14-23(17(3)4)26(29)33(36)39-30-21(9)12-15-24(18(5)6)27(30)32(35)37-28 /h10-18H,1-9H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KXGZHYZDRUARHJ-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 { 87, 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 { 528251189, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C33H36O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 52863534, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C2C(=C(C=C1)C(C)C)C(=O)OC3=C(C=CC(=C3C(=O)OC4=C(C=CC(=C4 C(=O)O2)C(C)C)C)C(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C2C(=C(C=C1)C(C)C)C(=O)OC3=C(C=CC(=C3C(=O)OC4=C(C=CC(=C4 C(=O)O2)C(C)C)C)C(C)C)C" }, { 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 { 789, 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 { 528251189, 10, -6 } } }, count { heavy-atom 39, 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 } }