PC-Compounds ::= { { id { id cid 22835161 }, 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 }, element { 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 84, 85, 85, 85, 86, 86, 86, 89, 89, 89, 90, 90, 90 }, aid2 { 87, 89, 88, 90, 87, 88, 6, 13, 14, 15, 16, 8, 13, 17, 14, 18, 10, 17, 21, 18, 22, 12, 15, 23, 16, 24, 37, 38, 33, 34, 41, 42, 20, 21, 28, 22, 29, 43, 44, 25, 45, 26, 46, 26, 35, 36, 28, 29, 30, 47, 48, 39, 40, 32, 35, 39, 36, 40, 37, 49, 38, 50, 51, 52, 55, 56, 53, 54, 43, 55, 44, 56, 57, 58, 49, 51, 50, 52, 53, 57, 54, 58, 59, 60, 61, 62, 61, 62, 65, 66, 63, 64, 63, 65, 64, 66, 67, 68, 67, 68, 69, 91, 70, 92, 71, 93, 72, 94, 71, 73, 72, 74, 95, 96, 75, 76, 77, 78, 79, 97, 80, 98, 81, 99, 82, 100, 83, 101, 83, 102, 84, 103, 84, 104, 85, 86, 87, 105, 106, 88, 107, 108, 109, 110, 111, 112, 113, 114 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, double, single, double, double, single, single, double, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 65, above 55, top 69, bottom 59, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 66, above 56, top 60, bottom 70, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 67, above 61, top 71, bottom 63, below 93, parity counterclockwise, type tetrahedral }, tetrahedral { center 68, above 62, top 72, bottom 64, below 94, parity counterclockwise, 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 }, conformers { { x { { 159229, 10, -4 }, { 60706, 10, -4 }, { 158323, 10, -4 }, { 45638, 10, -4 }, { 63595, 10, -4 }, { 58194, 10, -4 }, { 67157, 10, -4 }, { 56728, 10, -4 }, { 68024, 10, -4 }, { 5755, 10, -3 }, { 132532, 10, -4 }, { 107648, 10, -4 }, { 73853, 10, -4 }, { 53907, 10, -4 }, { 62935, 10, -4 }, { 495, 10, -2 }, { 70795, 10, -4 }, { 52054, 10, -4 }, { 81169, 10, -4 }, { 71563, 10, -4 }, { 77682, 10, -4 }, { 62629, 10, -4 }, { 149081, 10, -4 }, { 174477, 10, -4 }, { 140473, 10, -4 }, { 132074, 10, -4 }, { 92914, 10, -4 }, { 91428, 10, -4 }, { 77212, 10, -4 }, { 10234, 10, -3 }, { 123013, 10, -4 }, { 107689, 10, -4 }, { 73178, 10, -4 }, { 41454, 10, -4 }, { 135948, 10, -4 }, { 117304, 10, -4 }, { 84097, 10, -4 }, { 43874, 10, -4 }, { 111122, 10, -4 }, { 97613, 10, -4 }, { 8108, 10, -3 }, { 41679, 10, -4 }, { 845, 10, -2 }, { 40288, 10, -4 }, { 145292, 10, -4 }, { 74409, 10, -4 }, { 98061, 10, -4 }, { 78895, 10, -4 }, { 94117, 10, -4 }, { 31435, 10, -4 }, { 135909, 10, -4 }, { 97606, 10, -4 }, { 111259, 10, -4 }, { 87604, 10, -4 }, { 87508, 10, -4 }, { 37244, 10, -4 }, { 94348, 10, -4 }, { 44638, 10, -4 }, { 100328, 10, -4 }, { 2, 10, 0 }, { 122938, 10, -4 }, { 88399, 10, -4 }, { 105106, 10, -4 }, { 2158, 10, -3 }, { 107694, 10, -4 }, { 26864, 10, -4 }, { 117823, 10, -4 }, { 6548, 10, -3 }, { 122011, 10, -4 }, { 40297, 10, -4 }, { 125595, 10, -4 }, { 53174, 10, -4 }, { 127457, 10, -4 }, { 45365, 10, -4 }, { 137444, 10, -4 }, { 122917, 10, -4 }, { 55365, 10, -4 }, { 40434, 10, -4 }, { 14289, 10, -3 }, { 128364, 10, -4 }, { 60433, 10, -4 }, { 45502, 10, -4 }, { 13835, 10, -3 }, { 55501, 10, -4 }, { 143796, 10, -4 }, { 60569, 10, -4 }, { 153783, 10, -4 }, { 55638, 10, -4 }, { 169215, 10, -4 }, { 55774, 10, -4 }, { 116184, 10, -4 }, { 1919, 10, -3 }, { 125032, 10, -4 }, { 59711, 10, -4 }, { 131583, 10, -4 }, { 5809, 10, -3 }, { 140258, 10, -4 }, { 116726, 10, -4 }, { 58422, 10, -4 }, { 34234, 10, -4 }, { 149081, 10, -4 }, { 125549, 10, -4 }, { 66633, 10, -4 }, { 42444, 10, -4 }, { 145191, 10, -4 }, { 138089, 10, -4 }, { 65287, 10, -4 }, { 6535, 10, -3 }, { 168891, 10, -4 }, { 175407, 10, -4 }, { 16954, 10, -3 }, { 61168, 10, -4 }, { 52717, 10, -4 }, { 50381, 10, -4 } }, y { { 55853, 10, -4 }, { 54487, 10, -4 }, { 38557, 10, -4 }, { 45945, 10, -4 }, { 26933, 10, -4 }, { 35655, 10, -4 }, { 19144, 10, -4 }, { 18168, 10, -4 }, { -16, 10, -3 }, { -123, 10, -4 }, { 45066, 10, -4 }, { 42795, 10, -4 }, { 27124, 10, -4 }, { 23453, 10, -4 }, { 44753, 10, -4 }, { 40742, 10, -4 }, { 9384, 10, -4 }, { 8794, 10, -4 }, { -19354, 10, -4 }, { -23102, 10, -4 }, { -9539, 10, -4 }, { -17953, 10, -4 }, { 18321, 10, -4 }, { 2822, 10, -4 }, { -46042, 10, -4 }, { -58215, 10, -4 }, { -31438, 10, -4 }, { -21163, 10, -4 }, { -31853, 10, -4 }, { -35787, 10, -4 }, { -38673, 10, -4 }, { -47746, 10, -4 }, { 45322, 10, -4 }, { 34682, 10, -4 }, { -31962, 10, -4 }, { -58983, 10, -4 }, { 25236, 10, -4 }, { 26094, 10, -4 }, { -30249, 10, -4 }, { -45008, 10, -4 }, { 7734, 10, -4 }, { 8734, 10, -4 }, { -1663, 10, -4 }, { -1653, 10, -4 }, { -129, 10, -2 }, { 39894, 10, -4 }, { -13132, 10, -4 }, { -42078, 10, -4 }, { 46264, 10, -4 }, { 37676, 10, -4 }, { -1739, 10, -3 }, { -63186, 10, -4 }, { -19868, 10, -4 }, { -47694, 10, -4 }, { 15394, 10, -4 }, { 18114, 10, -4 }, { -34, 10, -2 }, { -10959, 10, -4 }, { 26246, 10, -4 }, { 10594, 10, -4 }, { -10748, 10, -4 }, { -58156, 10, -4 }, { 6761, 10, -4 }, { 331, 10, -4 }, { 1642, 10, -3 }, { 18386, 10, -4 }, { -1186, 10, -4 }, { -30077, 10, -4 }, { 14443, 10, -4 }, { 2684, 10, -4 }, { 5107, 10, -4 }, { -13476, 10, -4 }, { 2283, 10, -3 }, { 11305, 10, -4 }, { 22307, 10, -4 }, { 3174, 10, -3 }, { 11226, 10, -4 }, { 20004, 10, -4 }, { 30693, 10, -4 }, { 40127, 10, -4 }, { 19847, 10, -4 }, { 28625, 10, -4 }, { 39603, 10, -4 }, { 28546, 10, -4 }, { 4799, 10, -3 }, { 37167, 10, -4 }, { 47467, 10, -4 }, { 45866, 10, -4 }, { 5533, 10, -3 }, { 63186, 10, -4 }, { 16851, 10, -4 }, { 22042, 10, -4 }, { -569, 10, -3 }, { -36319, 10, -4 }, { 3503, 10, -4 }, { -9698, 10, -4 }, { 16782, 10, -4 }, { 32064, 10, -4 }, { 5833, 10, -4 }, { 20053, 10, -4 }, { 30369, 10, -4 }, { 45651, 10, -4 }, { 19798, 10, -4 }, { 34019, 10, -4 }, { 54031, 10, -4 }, { 50413, 10, -4 }, { 33144, 10, -4 }, { 41114, 10, -4 }, { 49138, 10, -4 }, { 55005, 10, -4 }, { 61522, 10, -4 }, { 66244, 10, -4 }, { 6858, 10, -3 }, { 60128, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 57, 58, 59, 60, 65, 66, 67, 68, 73, 73, 74, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, aid2 { 6, 13, 14, 15, 16, 8, 13, 17, 14, 18, 10, 17, 21, 18, 22, 12, 15, 23, 16, 24, 37, 38, 33, 34, 41, 42, 20, 21, 28, 22, 29, 43, 44, 25, 45, 26, 46, 26, 35, 36, 28, 29, 30, 47, 48, 39, 40, 32, 35, 39, 36, 40, 37, 49, 38, 50, 51, 52, 55, 56, 53, 54, 43, 55, 44, 56, 57, 58, 49, 51, 50, 52, 53, 57, 54, 58, 59, 60, 61, 62, 61, 62, 63, 64, 63, 64, 91, 92, 93, 94, 75, 76, 77, 78, 79, 80, 81, 82, 83, 83, 84, 84 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 444, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371E07C38000000000000000000000000000001830408103060 C1830408000040015400001A00000000000D008098023208C0000400880220D208000200002000 0008880100008808203280151080200024C00108880788C8E08EC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C86H24O4/c1-89-23(87)11-15-3-7-17(8-4-15)19-13-21 -27-31-25(19)33-45-51-35(27)43-37-29(21)39-49-41(31)57-47(33)66-79-64(45)81-70 (51)77-59(43)76-60-44-36-28-22-14-20(18-9-5-16(6-10-18)12-24(88)90-2)26-32(28) 42-50-40-30(22)38(44)54-62-56(40)73-69(50)85-75-58(42)48-34(26)46-52(36)71(78( 60)77)82(81)65(46)80(79)67(48)83(66)86(75)74(57)84(85)68(49)72(73)55(39)61(62) 53(37)63(54)76/h3-10,13-14,21-22,25-26H,11-12H2,1-2H3/t21-,22-,25-,26+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LQOMOKHCXHKXKB-LIOHBJMPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 196, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1120.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C86H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1121.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CC1=CC=C(C=C1)C2=CC3C4=C5C6=C7C3=C8C9=C1C3=C%10C%11 =C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11C%17C(=CC%15C% 11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%16=C1C9=C4C2 C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C=C1)CC(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CC1=CC=C(C=C1)C2=C[C@H]3C4=C5C6=C7C3=C8C9=C1C3=C%10 C%11=C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11[C@H]%17C( =C[C@H]%15C%11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C% 16=C1C9=C4[C@H]2C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C =C1)CC(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1120.16745924" } }, count { heavy-atom 90, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }