PC-Compound ::= { id { id cid 304768 }, 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 { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 10, 33, 9, 34, 12, 36, 11, 35, 14, 16, 32, 13, 15, 31, 14, 18, 13, 17, 10, 11, 27, 12, 28, 13, 29, 14, 30, 17, 20, 18, 19, 22, 21, 23, 38, 24, 37, 25, 40, 26, 39, 25, 41, 26, 42, 44, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 12, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 9, bottom 13, below 29, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 30, parity any, type tetrahedral } }, 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 { { 62619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 98455, 10, -4 }, { 46783, 10, -4 }, { 98455, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 107917, 10, -4 }, { 3732, 10, -3 }, { 107917, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 116577, 10, -4 }, { 2866, 10, -3 }, { 116577, 10, -4 }, { 2, 10, 0 }, { 125238, 10, -4 }, { 2, 10, 0 }, { 125238, 10, -4 }, { 74519, 10, -4 }, { 70719, 10, -4 }, { 85719, 10, -4 }, { 68819, 10, -4 }, { 96529, 10, -4 }, { 48709, 10, -4 }, { 65719, 10, -4 }, { 88819, 10, -4 }, { 80719, 10, -4 }, { 73819, 10, -4 }, { 116577, 10, -4 }, { 2866, 10, -3 }, { 116577, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 130607, 10, -4 }, { 130607, 10, -4 }, { 14631, 10, -4 } }, y { { -8616, 10, -4 }, { 8705, 10, -4 }, { 17365, 10, -4 }, { -17276, 10, -4 }, { 16752, 10, -4 }, { -568, 10, -4 }, { 657, 10, -4 }, { -16663, 10, -4 }, { 45, 10, -4 }, { 45, 10, -4 }, { -8616, 10, -4 }, { 8705, 10, -4 }, { -8616, 10, -4 }, { 8705, 10, -4 }, { -3616, 10, -4 }, { 13705, 10, -4 }, { -13616, 10, -4 }, { 3705, 10, -4 }, { 18705, 10, -4 }, { 1384, 10, -4 }, { -1295, 10, -4 }, { -18616, 10, -4 }, { 13705, 10, -4 }, { -3616, 10, -4 }, { 3705, 10, -4 }, { -13616, 10, -4 }, { 5414, 10, -4 }, { -5325, 10, -4 }, { -13985, 10, -4 }, { 8705, 10, -4 }, { 5325, 10, -4 }, { 22645, 10, -4 }, { -13985, 10, -4 }, { 8705, 10, -4 }, { -22645, 10, -4 }, { 17365, 10, -4 }, { 7584, 10, -4 }, { 24905, 10, -4 }, { -24816, 10, -4 }, { -7495, 10, -4 }, { 16805, 10, -4 }, { -516, 10, -4 }, { -16716, 10, -4 }, { 605, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 14, 16, 13, 15, 14, 18, 13, 17, 2, 1, 4, 3, 17, 20, 18, 19, 22, 21, 23, 24, 25, 26, 25, 26 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 442, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB800000000000000000000000000000162C00000306000 00000000005801FE00001E0010080000081CA1970231D0B6C99200A0012662640482802DA112A0 0999203074988B78A2C099919460086F9002D9C827F01002000000000000000020000000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,4-bis(1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,4-bis(1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,4-bis(1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,4-bis(1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,4-bis(1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H18N4O4/c23-13(15(25)17-19-9-5-1-2-6-10(9)20-17) 14(24)16(26)18-21-11-7-3-4-8-12(11)22-18/h1-8,13-16,23-26H,(H,19,20)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UGRBLAMMQLLLQF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 354132805, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H18N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35435992, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)NC(=N2)C(C(C(C(C3=NC4=CC=CC=C4N3)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)NC(=N2)C(C(C(C(C3=NC4=CC=CC=C4N3)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 138, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 354132805, 10, -6 } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }