PC-Compounds ::= { { id { id cid 11360285 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27 }, aid2 { 6, 7, 8, 17, 5, 9, 10, 18, 12, 13, 14, 19, 11, 15, 16, 20, 6, 7, 29, 10, 30, 9, 31, 9, 10, 32, 33, 34, 12, 13, 35, 16, 36, 15, 37, 15, 16, 38, 39, 40, 21, 41, 22, 42, 23, 43, 24, 44, 25, 45, 27, 46, 26, 47, 28, 48, 26, 28 }, 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, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, triple, triple } }, stereo { planar { left 17, ltop 1, lbottom 41, right 21, rtop 25, rbottom 45, parity same, type planar }, planar { left 18, ltop 2, lbottom 42, right 22, rtop 27, rbottom 46, parity same, type planar }, planar { left 19, ltop 3, lbottom 43, right 23, rtop 26, rbottom 47, parity same, type planar }, planar { left 20, ltop 4, lbottom 44, right 24, rtop 28, rbottom 48, 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, 48 }, conformers { { x { { 76039, 10, -4 }, { 5367, 10, -3 }, { 47732, 10, -4 }, { 3423, 10, -3 }, { 80158, 10, -4 }, { 70153, 10, -4 }, { 85781, 10, -4 }, { 78299, 10, -4 }, { 8804, 10, -3 }, { 62409, 10, -4 }, { 2713, 10, -3 }, { 38323, 10, -4 }, { 2, 10, 0 }, { 3423, 10, -3 }, { 27159, 10, -4 }, { 41301, 10, -4 }, { 79415, 10, -4 }, { 44904, 10, -4 }, { 56599, 10, -4 }, { 29236, 10, -4 }, { 79904, 10, -4 }, { 37087, 10, -4 }, { 65115, 10, -4 }, { 26931, 10, -4 }, { 77453, 10, -4 }, { 72334, 10, -4 }, { 31088, 10, -4 }, { 27572, 10, -4 }, { 837, 10, -2 }, { 719, 10, -2 }, { 89061, 10, -4 }, { 79244, 10, -4 }, { 93301, 10, -4 }, { 63195, 10, -4 }, { 25531, 10, -4 }, { 41714, 10, -4 }, { 138, 10, -2 }, { 33204, 10, -4 }, { 22784, 10, -4 }, { 47288, 10, -4 }, { 85565, 10, -4 }, { 42917, 10, -4 }, { 57334, 10, -4 }, { 23237, 10, -4 }, { 86065, 10, -4 }, { 3328, 10, -3 }, { 67833, 10, -4 }, { 20759, 10, -4 } }, y { { -1484, 10, -3 }, { -2738, 10, -3 }, { 25261, 10, -4 }, { 17692, 10, -4 }, { -2088, 10, -3 }, { -21485, 10, -4 }, { -12581, 10, -4 }, { -24582, 10, -4 }, { -22322, 10, -4 }, { -25826, 10, -4 }, { 10533, 10, -4 }, { 13557, 10, -4 }, { 17662, 10, -4 }, { 31834, 10, -4 }, { 24763, 10, -4 }, { 24763, 10, -4 }, { -663, 10, -3 }, { -25976, 10, -4 }, { 25692, 10, -4 }, { 10353, 10, -4 }, { 2234, 10, -4 }, { -21768, 10, -4 }, { 23185, 10, -4 }, { 178, 10, -3 }, { 10766, 10, -4 }, { 18018, 10, -4 }, { -15225, 10, -4 }, { -7074, 10, -4 }, { -25968, 10, -4 }, { -27434, 10, -4 }, { -732, 10, -3 }, { -30709, 10, -4 }, { -25602, 10, -4 }, { -31976, 10, -4 }, { 4542, 10, -4 }, { 8367, 10, -4 }, { 17675, 10, -4 }, { 37948, 10, -4 }, { 29156, 10, -4 }, { 26374, 10, -4 }, { -5848, 10, -4 }, { -31848, 10, -4 }, { 31848, 10, -4 }, { 1192, 10, -3 }, { 2929, 10, -4 }, { -26661, 10, -4 }, { 28758, 10, -4 }, { 2369, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 967, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E078000000000000000000000000000060C0000000000000 00000000000000000000001800000000000F00800000000000000000C010204200000000002000 000808000000080000020000000000000080000800030080C00F80000000000000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2Z,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14 .010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2Z,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14 .010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2Z,6Z,16Z,20Z)-undecacyclo[22 .4.0.01,26.08,11.08,13.09,14.010,15.012,15.022,25.022,27.023,28 ]octacosa-2,6,16,20-tetraen-4,18-diyne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2Z,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14 .010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2Z,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14 .010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2Z,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14 .010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H20/c1-2-6-10-26-19-22-20(26)24-21(26)23(19)28 (22,24)12-8-4-3-7-11-27-16-13-17(27)15-18(27)14(16)25(13,15)9-5-1/h5-24H/b9-5- ,10-6-,11-7-,12-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PZSQQFMZFDHUHE-XIMJPLDWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.156500638" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H20" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC23C4C5C2C6C3C4C56C=CC#CC=CC78C9C2C7C3C8C9C23C=CC#C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C\1=C\C23C4C5C2C6C5(C4C36)/C=C\C#C/C=C\C78C9C2C7C3C2(C9C83 )/C=C\C#C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.156500638" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }