PC-Compounds ::= { { id { id cid 28928 }, 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 }, element { cl, si, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 7, 8, 4, 5, 6, 15, 16, 17, 12, 13, 14, 9, 10, 11, 21, 22, 23, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 3769, 10, -3 }, { 2922, 10, -3 }, { 26951, 10, -4 }, { 36951, 10, -4 }, { 4542, 10, -3 }, { 4769, 10, -3 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 } }, y { { -75, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -616, 10, -3 }, { 1116, 10, -3 }, { 616, 10, -3 }, { -1116, 10, -3 }, { 1426, 10, -3 }, { 1653, 10, -3 }, { 806, 10, -3 }, { -926, 10, -3 }, { -1153, 10, -3 }, { -306, 10, -3 }, { 2131, 10, -4 }, { 106, 10, -2 }, { 12869, 10, -4 }, { -1426, 10, -3 }, { -1653, 10, -3 }, { -806, 10, -3 }, { 926, 10, -3 }, { 1153, 10, -3 }, { 306, 10, -3 } } } } } }, 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 "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 81, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value binary '00000371C06000080400000000000000000000000000000000000000 00000000000000000000001810000000200C008020004200000000010000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "tert-butyl-chloro-dimethyl-silane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "tert-butyl-chloro-dimethylsilane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "tert-butyl-chloro-dimethylsilane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "tert-butyl-chloranyl-dimethyl-silane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "tert-butyl-chloro-dimethyl-silane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "InChI=1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "BCNZYOJHNLTNEZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 150063, 10, -3 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value sval "C6H15ClSi" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 150721, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "CC(C)(C)[Si](C)(C)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "CC(C)(C)[Si](C)(C)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 150063, 10, -3 } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }