PC-Compound ::= { id { id cid 92094 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 16, 26, 75, 4, 7, 14, 6, 30, 31, 8, 9, 18, 32, 8, 33, 34, 11, 35, 36, 37, 38, 10, 39, 40, 13, 41, 42, 15, 43, 44, 13, 17, 20, 45, 46, 47, 48, 49, 50, 16, 23, 22, 19, 51, 52, 53, 54, 55, 21, 56, 57, 58, 59, 60, 24, 61, 62, 25, 27, 26, 63, 28, 29, 64, 26, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { 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, double, 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, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 7, bottom 4, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 8, top 9, bottom 18, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 13, top 17, bottom 20, below 45, parity clockwise, 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, 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 { { 12866, 10, -3 }, { 163962, 10, -4 }, { 12, 10, 0 }, { 11, 10, 0 }, { 9, 10, 0 }, { 105, 10, -1 }, { 12, 10, 0 }, { 95, 10, -1 }, { 8, 10, 0 }, { 75, 10, -1 }, { 12866, 10, -3 }, { 6, 10, 0 }, { 65, 10, -1 }, { 115, 10, -1 }, { 137321, 10, -4 }, { 137321, 10, -4 }, { 5, 10, 0 }, { 95, 10, -1 }, { 45, 10, -1 }, { 65, 10, -1 }, { 35, 10, -1 }, { 14626, 10, -3 }, { 14626, 10, -3 }, { 3, 10, 0 }, { 155321, 10, -4 }, { 155321, 10, -4 }, { 146144, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 104174, 10, -4 }, { 111077, 10, -4 }, { 962, 10, -2 }, { 110826, 10, -4 }, { 103923, 10, -4 }, { 117879, 10, -4 }, { 113894, 10, -4 }, { 89174, 10, -4 }, { 96077, 10, -4 }, { 74174, 10, -4 }, { 81077, 10, -4 }, { 80826, 10, -4 }, { 73923, 10, -4 }, { 132646, 10, -4 }, { 124675, 10, -4 }, { 569, 10, -2 }, { 59174, 10, -4 }, { 66077, 10, -4 }, { 109631, 10, -4 }, { 1119, 10, -2 }, { 120369, 10, -4 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 100369, 10, -4 }, { 981, 10, -2 }, { 89631, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 70369, 10, -4 }, { 681, 10, -2 }, { 59631, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 146188, 10, -4 }, { 362, 10, -2 }, { 160678, 10, -4 }, { 139945, 10, -4 }, { 146073, 10, -4 }, { 152344, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 169343, 10, -4 } }, y { { -27638, 10, -4 }, { -7396, 10, -4 }, { -22638, 10, -4 }, { -22638, 10, -4 }, { -5317, 10, -4 }, { -13978, 10, -4 }, { -12638, 10, -4 }, { -13978, 10, -4 }, { -5317, 10, -4 }, { 3343, 10, -4 }, { -7638, 10, -4 }, { 12003, 10, -4 }, { 3343, 10, -4 }, { -31298, 10, -4 }, { -12638, 10, -4 }, { -22638, 10, -4 }, { 12003, 10, -4 }, { 3343, 10, -4 }, { 20663, 10, -4 }, { 20663, 10, -4 }, { 20663, 10, -4 }, { -27984, 10, -4 }, { -7291, 10, -4 }, { 29324, 10, -4 }, { -22846, 10, -4 }, { -1243, 10, -3 }, { -37984, 10, -4 }, { 29324, 10, -4 }, { 37984, 10, -4 }, { -24758, 10, -4 }, { -28744, 10, -4 }, { -5317, 10, -4 }, { -11857, 10, -4 }, { -7872, 10, -4 }, { -6812, 10, -4 }, { -13714, 10, -4 }, { -16098, 10, -4 }, { -20084, 10, -4 }, { -7438, 10, -4 }, { -11423, 10, -4 }, { 5463, 10, -4 }, { 9449, 10, -4 }, { -2888, 10, -4 }, { -2888, 10, -4 }, { 17372, 10, -4 }, { 1222, 10, -4 }, { -2763, 10, -4 }, { -28198, 10, -4 }, { -36668, 10, -4 }, { -34398, 10, -4 }, { 9883, 10, -4 }, { 5897, 10, -4 }, { 243, 10, -4 }, { 8712, 10, -4 }, { 6443, 10, -4 }, { 22784, 10, -4 }, { 26769, 10, -4 }, { 17563, 10, -4 }, { 26033, 10, -4 }, { 23763, 10, -4 }, { 18543, 10, -4 }, { 14558, 10, -4 }, { -1092, 10, -4 }, { 29324, 10, -4 }, { -25967, 10, -4 }, { -37912, 10, -4 }, { -44183, 10, -4 }, { -38056, 10, -4 }, { 35524, 10, -4 }, { 29324, 10, -4 }, { 23124, 10, -4 }, { 34884, 10, -4 }, { 43353, 10, -4 }, { 41084, 10, -4 }, { -10476, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 5, 12, 15, 15, 16, 22, 23, 25 }, aid2 { 14, 18, 20, 16, 23, 22, 25, 26, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 448, 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 2 }, { 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 1 }, { 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 12 }, { 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 '00000371F0783000000000000000000000000000000000000000344000 000000000000910000001A00000800000D44809800320680000600800220420000020800202000 0088000608880C262286311A827820A4C01108B807C0C0F00E0100030000080000020006000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroma n-6-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-d ihydro-2H-1-benzopyran-6-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-d ihydrochromen-6-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-d ihydrochromen-6-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroma n-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16- 27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27 -/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GZIFEOYASATJEH-VHFRWLAGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 1, 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 { 402349781, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C27H46O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 40265294, 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(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(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(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(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 { 295, 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 { 402349781, 10, -6 } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }