PC-Compound ::= { id { id cid 6850744 }, 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 }, element { o, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 5, 29, 3, 5, 6, 9, 4, 10, 11, 7, 8, 12, 7, 13, 8, 14, 15, 16, 17, 18, 19, 20, 21, 22, 26, 27, 28, 23, 24, 25 }, 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 } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 6, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 7, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 2, bottom 7, below 13, 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 }, conformers { { x { { 25989, 10, -4 }, { 45897, 10, -4 }, { 4112, 10, -3 }, { 48486, 10, -4 }, { 28577, 10, -4 }, { 64217, 10, -4 }, { 23577, 10, -4 }, { 66805, 10, -4 }, { 43309, 10, -4 }, { 42165, 10, -4 }, { 31984, 10, -4 }, { 50686, 10, -4 }, { 2015, 10, -3 }, { 62096, 10, -4 }, { 7013, 10, -3 }, { 2087, 10, -3 }, { 181, 10, -2 }, { 72718, 10, -4 }, { 68926, 10, -4 }, { 3732, 10, -3 }, { 41705, 10, -4 }, { 49298, 10, -4 }, { 34506, 10, -4 }, { 2632, 10, -3 }, { 29462, 10, -4 }, { 48331, 10, -4 }, { 42813, 10, -4 }, { 35999, 10, -4 }, { 2, 10, 0 } }, y { { -23743, 10, -4 }, { -4083, 10, -4 }, { 15402, 10, -4 }, { 5576, 10, -4 }, { -14083, 10, -4 }, { -11672, 10, -4 }, { -5423, 10, -4 }, { -2012, 10, -4 }, { -13743, 10, -4 }, { 25347, 10, -4 }, { 19469, 10, -4 }, { 13786, 10, -4 }, { -15193, 10, -4 }, { -17498, 10, -4 }, { -13536, 10, -4 }, { 155, 10, -4 }, { -8328, 10, -4 }, { -3877, 10, -4 }, { 3814, 10, -4 }, { -12138, 10, -4 }, { -19731, 10, -4 }, { -15347, 10, -4 }, { 25133, 10, -4 }, { 21991, 10, -4 }, { 13805, 10, -4 }, { 24699, 10, -4 }, { 31513, 10, -4 }, { 25995, 10, -4 }, { -25347, 10, -4 } }, style { annotation { wedge-up, wedge-down, wavy }, aid1 { 2, 4, 5 }, aid2 { 9, 12, 13 } } } } } }, 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 { 185, 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 0 }, { 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 '00000371E0702000000000000000000000000000000183000000300000 000000000000000000001A00000800000F14A08002020000000200000000000000000000000000 00000000000000100200000000400004000000000180C0F00F8000000000000000800002000010 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1S,4S)-1,7,7-trimethylnorbornan-2-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 "(1S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1S,4S)-1,7,7-trimethylnorbornan-2-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/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2 ,1-3H3/t7-,8?,10+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DTGKSKDOIYIVQL-HKJUDDBKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 27, 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 { 154135765, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C10H18O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 15424932, 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(C2CCC1(C(C2)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@]12CC[C@H](C1(C)C)CC2O" }, { 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 { 154135765, 10, -6 } } }, count { heavy-atom 11, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }