PC-Compound ::= { id { id cid 445128 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17 }, aid2 { 10, 38, 3, 4, 18, 19, 5, 20, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 12, 36, 13, 37, 16, 41, 15, 16, 39, 40, 17, 42, 43, 44, 45, 46, 47 }, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 36, right 12, rtop 37, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 41, right 16, rtop 14, rbottom 44, parity same, 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 }, conformers { { x { { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 99326, 10, -4 }, { 107297, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 2, 10, 0 }, { 131847, 10, -4 }, { 135832, 10, -4 }, { 129292, 10, -4 }, { 152719, 10, -4 }, { 148733, 10, -4 }, { 143322, 10, -4 }, { 140413, 10, -4 }, { 146613, 10, -4 }, { 152813, 10, -4 } }, y { { 119, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -181, 10, -2 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 181, 10, -2 }, { 7, 10, -2 }, { 88, 10, -2 }, { -2023, 10, -4 }, { -8926, 10, -4 }, { 181, 10, -2 }, { -9177, 10, -4 }, { -2274, 10, -4 }, { 1, 10, 0 }, { -181, 10, -2 }, { -243, 10, -2 }, { -181, 10, -2 } } } } } }, 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 { 182, 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 1 }, { 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 '00000371E0782000000000000000000000000000000000000000000000 000000000000000000001A00000800000800A08002020000000200800020420000000000200000 08080000000808100200010000400004800008800380C0A0000000000000000000000000000000 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 "(10E,12Z)-hexadeca-10,12-dien-1-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 "(10E,12Z)-1-hexadeca-10,12-dienol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(10E,12Z)-hexadeca-10,12-dien-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(10E,12Z)-hexadeca-10,12-dien-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(10E,12Z)-hexadeca-10,12-dien-1-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/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/ h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CIVIWCVVOFNUST-SCFJQAPRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 59, 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 { 238229666, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H30O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2384088, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCC=CC=CCCCCCCCCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC/C=C\C=C\CCCCCCCCCO" }, { 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 { 202, 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 { 238229666, 10, -6 } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }