PC-Compound ::= { id { id cid 4102194 }, 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, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 11, 14, 11, 15, 9, 17, 22, 26, 25, 26, 32, 73, 40, 82, 24, 27, 25, 29, 64, 12, 13, 18, 21, 46, 19, 20, 45, 15, 17, 47, 22, 48, 17, 23, 24, 25, 49, 21, 50, 51, 20, 55, 56, 54, 57, 52, 53, 23, 58, 59, 60, 26, 61, 28, 62, 63, 30, 31, 32, 65, 66, 33, 67, 34, 68, 69, 70, 35, 71, 35, 72, 36, 37, 74, 38, 75, 39, 76, 77, 40, 41, 42, 43, 78, 44, 79, 44, 80, 81 }, order { single, single, single, single, single, single, single, single, 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, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 17, below 47, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 22, below 48, parity any, type tetrahedral }, tetrahedral { center 16, above 17, top 23, bottom 24, below 25, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 14, bottom 16, below 49, parity any, type tetrahedral }, tetrahedral { center 22, above 4, top 15, bottom 23, below 58, parity any, type tetrahedral }, tetrahedral { center 24, above 9, top 16, bottom 26, below 61, parity any, type tetrahedral }, planar { left 36, ltop 35, lbottom 74, right 37, rtop 38, rbottom 75, parity any, type planar } }, 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, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 121051, 10, -4 }, { 134989, 10, -4 }, { 100836, 10, -4 }, { 118593, 10, -4 }, { 101638, 10, -4 }, { 106528, 10, -4 }, { 127619, 10, -4 }, { 4, 10, 0 }, { 95, 10, -1 }, { 118959, 10, -4 }, { 130938, 10, -4 }, { 140073, 10, -4 }, { 129893, 10, -4 }, { 118959, 10, -4 }, { 127619, 10, -4 }, { 110298, 10, -4 }, { 110298, 10, -4 }, { 145951, 10, -4 }, { 124015, 10, -4 }, { 13396, 10, -3 }, { 150018, 10, -4 }, { 127619, 10, -4 }, { 118959, 10, -4 }, { 100836, 10, -4 }, { 110298, 10, -4 }, { 108673, 10, -4 }, { 85, 10, -1 }, { 8, 10, 0 }, { 118959, 10, -4 }, { 85, 10, -1 }, { 7, 10, 0 }, { 127619, 10, -4 }, { 8, 10, 0 }, { 65, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 136016, 10, -4 }, { 141043, 10, -4 }, { 113947, 10, -4 }, { 133286, 10, -4 }, { 109642, 10, -4 }, { 141644, 10, -4 }, { 151091, 10, -4 }, { 156034, 10, -4 }, { 150451, 10, -4 }, { 134392, 10, -4 }, { 118442, 10, -4 }, { 122306, 10, -4 }, { 139976, 10, -4 }, { 132988, 10, -4 }, { 122944, 10, -4 }, { 114973, 10, -4 }, { 9891, 10, -3 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 124328, 10, -4 }, { 116838, 10, -4 }, { 112853, 10, -4 }, { 912, 10, -2 }, { 669, 10, -2 }, { 129739, 10, -4 }, { 133725, 10, -4 }, { 831, 10, -2 }, { 588, 10, -2 }, { 132988, 10, -4 }, { 681, 10, -2 }, { 519, 10, -2 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 369, 10, -2 } }, y { { -32799, 10, -4 }, { -24752, 10, -4 }, { -21128, 10, -4 }, { -12348, 10, -4 }, { 6919, 10, -4 }, { -20987, 10, -4 }, { 31919, 10, -4 }, { 47541, 10, -4 }, { -13081, 10, -4 }, { 6919, 10, -4 }, { -3383, 10, -3 }, { -37897, 10, -4 }, { -43775, 10, -4 }, { -23081, 10, -4 }, { -18081, 10, -4 }, { -8081, 10, -4 }, { -18081, 10, -4 }, { -45987, 10, -4 }, { -51865, 10, -4 }, { -5291, 10, -3 }, { -36852, 10, -4 }, { -8081, 10, -4 }, { -3081, 10, -4 }, { -5034, 10, -4 }, { 1919, 10, -4 }, { -11219, 10, -4 }, { -13081, 10, -4 }, { -4421, 10, -4 }, { 16919, 10, -4 }, { 424, 10, -3 }, { -4421, 10, -4 }, { 21919, 10, -4 }, { 129, 10, -2 }, { 424, 10, -3 }, { 129, 10, -2 }, { 2156, 10, -3 }, { 2156, 10, -3 }, { 3022, 10, -3 }, { 3022, 10, -3 }, { 38881, 10, -4 }, { 2156, 10, -3 }, { 38881, 10, -4 }, { 2156, 10, -3 }, { 3022, 10, -3 }, { -42805, 10, -4 }, { -31773, 10, -4 }, { -26732, 10, -4 }, { -15566, 10, -4 }, { -24246, 10, -4 }, { -50447, 10, -4 }, { -49454, 10, -4 }, { -38352, 10, -4 }, { -30667, 10, -4 }, { -59095, 10, -4 }, { -49147, 10, -4 }, { -57825, 10, -4 }, { -5141, 10, -3 }, { -4981, 10, -4 }, { 1669, 10, -4 }, { 1669, 10, -4 }, { 86, 10, -3 }, { -15201, 10, -4 }, { -19187, 10, -4 }, { 3819, 10, -4 }, { 22745, 10, -4 }, { 15842, 10, -4 }, { 424, 10, -3 }, { -979, 10, -3 }, { 16093, 10, -4 }, { 22996, 10, -4 }, { 18269, 10, -4 }, { 424, 10, -3 }, { 35019, 10, -4 }, { 2693, 10, -3 }, { 16191, 10, -4 }, { 32341, 10, -4 }, { 36326, 10, -4 }, { 16191, 10, -4 }, { 4425, 10, -3 }, { 16191, 10, -4 }, { 3022, 10, -3 }, { 5291, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 16, 17, 22, 24, 28, 28, 30, 31, 33, 34, 36, 39, 39, 40, 41, 42, 43 }, aid2 { 1, 2, 25, 3, 23, 26, 30, 31, 33, 34, 35, 35, 37, 40, 41, 42, 43, 44, 44 } } } } } }, 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 "2011.04.04" }, value fval { 112, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371F07F3C000000000000000000000018300001624000003460C1 000000120058014000001E00140800000F3CE19806300E82D00600880221D21800820000202000 2888818E0C881B363E82D133A7700867F6119E9807FFFCFFCF4000000000080000C20002100010 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C34H38N2O8/c37-17-16-35-32(40)33-18-26-27-28(43-34( 42-27,23-12-13-23)24-14-15-24)30(33)44-36(29(33)31(39)41-26)19-21-10-8-20(9-11 -21)4-3-6-22-5-1-2-7-25(22)38/h1-5,7-11,23-24,26-30,37-38H,6,12-19H2,(H,35,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "ITUHOIMONSKAGJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 602262816, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C34H38N2O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 60267412, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CC1C2(OC3C4CC5(C(C3O2)ON(C5C(=O)O4)CC6=CC=C(C=C6)C=CCC7=CC =CC=C7O)C(=O)NCCO)C8CC8" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CC1C2(OC3C4CC5(C(C3O2)ON(C5C(=O)O4)CC6=CC=C(C=C6)C=CCC7=CC =CC=C7O)C(=O)NCCO)C8CC8" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 602262816, 10, -6 } } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } }