PC-Compound ::= { id { id cid 244839 }, 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 }, element { o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 32, 11, 33, 12, 34, 13, 36, 14, 37, 15, 38, 17, 41, 16, 18, 35, 16, 19, 11, 12, 24, 13, 25, 14, 26, 15, 27, 16, 28, 17, 29, 30, 31, 19, 20, 21, 22, 39, 23, 40, 23, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 13, bottom 17, below 29, 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 }, conformers { { x { { 82619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 52619, 10, -4 }, { 107619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74519, 10, -4 }, { 85719, 10, -4 }, { 61419, 10, -4 }, { 98819, 10, -4 }, { 59519, 10, -4 }, { 91419, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 88819, 10, -4 }, { 80719, 10, -4 }, { 65719, 10, -4 }, { 48709, 10, -4 }, { 103819, 10, -4 }, { 73819, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 118819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 13035, 10, -4 }, { -12946, 10, -4 }, { -4286, 10, -4 }, { 4375, 10, -4 }, { 21695, 10, -4 }, { -21606, 10, -4 }, { -21606, 10, -4 }, { 21082, 10, -4 }, { 4988, 10, -4 }, { 4375, 10, -4 }, { -4286, 10, -4 }, { 4375, 10, -4 }, { -4286, 10, -4 }, { 13035, 10, -4 }, { -12946, 10, -4 }, { 13035, 10, -4 }, { -12946, 10, -4 }, { 18035, 10, -4 }, { 8035, 10, -4 }, { 23035, 10, -4 }, { 3035, 10, -4 }, { 18035, 10, -4 }, { 8035, 10, -4 }, { 9744, 10, -4 }, { -9655, 10, -4 }, { 4375, 10, -4 }, { -4286, 10, -4 }, { 18404, 10, -4 }, { -12946, 10, -4 }, { -10825, 10, -4 }, { -684, 10, -3 }, { 13035, 10, -4 }, { -18315, 10, -4 }, { -9655, 10, -4 }, { 26976, 10, -4 }, { 4375, 10, -4 }, { 21695, 10, -4 }, { -26976, 10, -4 }, { 29235, 10, -4 }, { -3165, 10, -4 }, { -21606, 10, -4 }, { 21135, 10, -4 }, { 4935, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wedge-down, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 18, 18, 19, 20, 21, 22 }, aid2 { 16, 18, 16, 19, 1, 2, 3, 4, 5, 6, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 375, 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 8 }, { 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 8 }, { 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 7 }, { 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 '00000371E0733800000000000000000000000000000160000000300000 00000000005801F000001E0010080000081CA1970231D0B6C99200A0012662640482802DA112A0 0999203074988B78A2C099919460086F9002D9C827F0F0A6000000000000000020000000000000 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 "(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol" }, { 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 "(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C14H20N2O7/c17-5-8(18)9(19)10(20)11(21)12(22)13(23) 14-15-6-3-1-2-4-7(6)16-14/h1-4,8-13,17-23H,5H2,(H,15,16)/t8?,9?,10?,11?,12?,13 -/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VCZJPYKFMQAPIN-KLXKCYDASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -31, 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 { 328127051, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C14H20N2O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3283178, 10, -4 } }, { 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(C(C(CO)O)O)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@@H](C(C(C(C(C(CO)O)O)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 { 17, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 328127051, 10, -6 } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 1, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }