PC-Compound ::= { id { id cid 706 }, 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 }, element { p, p, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 7, 8, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 22, 50, 51, 52, 11, 14, 25, 26, 16, 27, 28, 13, 15, 29, 30, 14, 17, 31, 18, 32, 33, 19, 20, 34, 35, 36, 21, 37, 22, 38, 39, 40, 41, 23, 24, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 17, right 14, rtop 10, rbottom 31, parity any, type planar }, planar { left 16, ltop 11, lbottom 20, right 19, rtop 22, rbottom 38, 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 }, conformers { { x { { 132583, 10, -4 }, { 149904, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 127583, 10, -4 }, { 137583, 10, -4 }, { 158564, 10, -4 }, { 154904, 10, -4 }, { 144904, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 71962, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 130683, 10, -4 }, { 163933, 10, -4 }, { 151804, 10, -4 } }, y { { -2685, 10, -4 }, { -2685, 10, -4 }, { -7685, 10, -4 }, { 2315, 10, -4 }, { 5976, 10, -4 }, { -11345, 10, -4 }, { -7685, 10, -4 }, { 5976, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { -7685, 10, -4 }, { -7685, 10, -4 }, { -2685, 10, -4 }, { -7685, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { 7315, 10, -4 }, { -7685, 10, -4 }, { -7685, 10, -4 }, { 7315, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { -7685, 10, -4 }, { 7315, 10, -4 }, { 2065, 10, -4 }, { 2065, 10, -4 }, { -12434, 10, -4 }, { -12434, 10, -4 }, { -12434, 10, -4 }, { -12434, 10, -4 }, { -13885, 10, -4 }, { 2065, 10, -4 }, { 2065, 10, -4 }, { 7315, 10, -4 }, { 13515, 10, -4 }, { 7315, 10, -4 }, { -13885, 10, -4 }, { -13885, 10, -4 }, { 7315, 10, -4 }, { 13515, 10, -4 }, { 7315, 10, -4 }, { 2065, 10, -4 }, { 2065, 10, -4 }, { -2315, 10, -4 }, { -10785, 10, -4 }, { -13054, 10, -4 }, { 7315, 10, -4 }, { 13515, 10, -4 }, { 7315, 10, -4 }, { 11345, 10, -4 }, { -4585, 10, -4 }, { 11345, 10, -4 } }, style { annotation { crossed, crossed }, aid1 { 13, 16 }, aid2 { 14, 19 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 568, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0703803000000000000000000000000000000000000000000 000000000000000000001A00000820000C00A08002020000000110804220420080000000200000 000800000008000402000100001000008000080002000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphono 3,7,11-trimethyldodeca-2,6,10-trienyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphono 3,7,11-trimethyldodeca-2,6,10-trienyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphono 3,7,11-trimethyldodeca-2,6,10-trienyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphono 3,7,11-trimethyldodeca-2,6,10-trienyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphono 3,7,11-trimethyldodeca-2,6,10-trienyl hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21- 24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "VWFJDQUYCIWHTN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 382131026, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C15H28O7P2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 382326144, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 382131026, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } }