PC-Compounds ::= { { id { id cid 70619457 }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, element { o, o, o, o, o, o, o, 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, 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, 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 10, 60, 15, 74, 18, 80, 24, 81, 29, 103, 30, 104, 37, 105, 39, 111, 41, 115, 12, 13, 14, 15, 16, 17, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 19, 22, 61, 23, 62, 63, 21, 24, 64, 65, 25, 66, 67, 68, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 27, 28, 29, 31, 82, 32, 83, 84, 85, 34, 35, 86, 33, 87, 33, 88, 89, 90, 91, 92, 93, 94, 95, 37, 38, 96, 97, 98, 99, 100, 101, 102, 40, 106, 107, 108, 109, 110, 112, 113, 114 }, 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, 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, single, double, single, single, single, single, single, single, double, 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 18, above 3, top 19, bottom 22, below 61, 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, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, conformers { { x { { 8807, 10, -3 }, { 144789, 10, -4 }, { 118808, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 140459, 10, -4 }, { 118808, 10, -4 }, { 140459, 10, -4 }, { 175528, 10, -4 }, { 79409, 10, -4 }, { 127469, 10, -4 }, { 70749, 10, -4 }, { 74409, 10, -4 }, { 84409, 10, -4 }, { 136129, 10, -4 }, { 118808, 10, -4 }, { 127469, 10, -4 }, { 127469, 10, -4 }, { 136129, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 127469, 10, -4 }, { 144789, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 131799, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 123138, 10, -4 }, { 131799, 10, -4 }, { 136129, 10, -4 }, { 127469, 10, -4 }, { 144789, 10, -4 }, { 131799, 10, -4 }, { 123138, 10, -4 }, { 184188, 10, -4 }, { 132838, 10, -4 }, { 67649, 10, -4 }, { 6538, 10, -3 }, { 73849, 10, -4 }, { 79779, 10, -4 }, { 71309, 10, -4 }, { 6904, 10, -3 }, { 7904, 10, -3 }, { 87509, 10, -4 }, { 89779, 10, -4 }, { 140114, 10, -4 }, { 132144, 10, -4 }, { 121908, 10, -4 }, { 113439, 10, -4 }, { 115708, 10, -4 }, { 121269, 10, -4 }, { 127469, 10, -4 }, { 133669, 10, -4 }, { 93439, 10, -4 }, { 122099, 10, -4 }, { 140114, 10, -4 }, { 132144, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 121269, 10, -4 }, { 127469, 10, -4 }, { 133669, 10, -4 }, { 141689, 10, -4 }, { 150158, 10, -4 }, { 147889, 10, -4 }, { 150158, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 113439, 10, -4 }, { 4538, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 137168, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 2269, 10, -3 }, { 126238, 10, -4 }, { 117769, 10, -4 }, { 120038, 10, -4 }, { 125599, 10, -4 }, { 131799, 10, -4 }, { 137999, 10, -4 }, { 140114, 10, -4 }, { 132144, 10, -4 }, { 123483, 10, -4 }, { 131454, 10, -4 }, { 141689, 10, -4 }, { 150158, 10, -4 }, { 147889, 10, -4 }, { 3135, 10, -3 }, { 145828, 10, -4 }, { 113439, 10, -4 }, { 127813, 10, -4 }, { 135784, 10, -4 }, { 126238, 10, -4 }, { 117769, 10, -4 }, { 120038, 10, -4 }, { 145828, 10, -4 }, { 187288, 10, -4 }, { 189557, 10, -4 }, { 181088, 10, -4 }, { 170158, 10, -4 } }, y { { 99663, 10, -4 }, { 108719, 10, -4 }, { 212, 10, -2 }, { 58773, 10, -4 }, { 129722, 10, -4 }, { 6715, 10, -3 }, { 149458, 10, -4 }, { 183957, 10, -4 }, { 89663, 10, -4 }, { 94663, 10, -4 }, { 108719, 10, -4 }, { 89663, 10, -4 }, { 103323, 10, -4 }, { 86003, 10, -4 }, { 113719, 10, -4 }, { 113719, 10, -4 }, { 98719, 10, -4 }, { 162, 10, -2 }, { 212, 10, -2 }, { 58773, 10, -4 }, { 63773, 10, -4 }, { 62, 10, -2 }, { 162, 10, -2 }, { 63773, 10, -4 }, { 58773, 10, -4 }, { 114722, 10, -4 }, { 109722, 10, -4 }, { 109722, 10, -4 }, { 124722, 10, -4 }, { 6215, 10, -3 }, { 99722, 10, -4 }, { 99722, 10, -4 }, { 94722, 10, -4 }, { 6715, 10, -3 }, { 5215, 10, -3 }, { 149458, 10, -4 }, { 144458, 10, -4 }, { 144458, 10, -4 }, { 178957, 10, -4 }, { 183957, 10, -4 }, { 94663, 10, -4 }, { 105619, 10, -4 }, { 95032, 10, -4 }, { 86563, 10, -4 }, { 84294, 10, -4 }, { 106423, 10, -4 }, { 108693, 10, -4 }, { 100223, 10, -4 }, { 82903, 10, -4 }, { 80633, 10, -4 }, { 89103, 10, -4 }, { 118468, 10, -4 }, { 118468, 10, -4 }, { 119088, 10, -4 }, { 116819, 10, -4 }, { 108349, 10, -4 }, { 98719, 10, -4 }, { 92519, 10, -4 }, { 98719, 10, -4 }, { 96563, 10, -4 }, { 131, 10, -2 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 54023, 10, -4 }, { 54023, 10, -4 }, { 68522, 10, -4 }, { 68522, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 10831, 10, -4 }, { 131, 10, -2 }, { 21569, 10, -4 }, { 111819, 10, -4 }, { 68522, 10, -4 }, { 68522, 10, -4 }, { 64142, 10, -4 }, { 55673, 10, -4 }, { 53404, 10, -4 }, { 181, 10, -2 }, { 61873, 10, -4 }, { 112822, 10, -4 }, { 112822, 10, -4 }, { 130548, 10, -4 }, { 123646, 10, -4 }, { 5905, 10, -3 }, { 96622, 10, -4 }, { 96622, 10, -4 }, { 88522, 10, -4 }, { 72519, 10, -4 }, { 7025, 10, -3 }, { 6178, 10, -3 }, { 5215, 10, -3 }, { 4595, 10, -3 }, { 5215, 10, -3 }, { 154207, 10, -4 }, { 154207, 10, -4 }, { 139708, 10, -4 }, { 139708, 10, -4 }, { 139088, 10, -4 }, { 141358, 10, -4 }, { 149827, 10, -4 }, { 135922, 10, -4 }, { 6405, 10, -3 }, { 146358, 10, -4 }, { 174207, 10, -4 }, { 174207, 10, -4 }, { 189326, 10, -4 }, { 187057, 10, -4 }, { 178587, 10, -4 }, { 180857, 10, -4 }, { 89294, 10, -4 }, { 97763, 10, -4 }, { 100032, 10, -4 }, { 92763, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 26, 26, 27, 28, 31, 32 }, aid2 { 3, 27, 28, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 154, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C3C000000000000000000000000000000000000003000 00000000000000010000001A00000800000D54A098023200800002008002204200000200002000 0008880000088808362280111080700024C00108980780C0200E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol ;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butanol;2-butanol;ethanol;methanol;2-methyl-1-propanol;2 -methyl-2-propanol;phenylmethanol;1-propanol;2-propanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol ;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol ;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol ;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol ;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H8O.4C4H10O.2C3H8O.C2H6O.CH4O/c8-6-7-4-2-1-3-5- 7;1-4(2,3)5;1-4(2)3-5;1-3-4(2)5;1-2-3-4-5;1-3(2)4;1-2-3-4;1-2-3;1-2/h1-5,8H,6H 2;5H,1-3H3;2*4-5H,3H2,1-2H3;5H,2-4H2,1H3;3-4H,1-2H3;4H,2-3H2,1H3;3H,2H2,1H3;2H ,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JQRONOKWXIXPKH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.53328393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H74O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCO.CCCO.CCC(C)O.CCO.CC(C)CO.CC(C)O.CC(C)(C)O.CO.C1=CC=C (C=C1)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCO.CCCO.CCC(C)O.CCO.CC(C)CO.CC(C)O.CC(C)(C)O.CO.C1=CC=C (C=C1)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 182, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.53328393" } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 9, tautomers -1 } } }