PC-Compounds ::= { { id { id cid 16152566 }, 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, 116, 117, 118 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 72, 72, 73, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 80, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90 }, aid2 { 79, 83, 80, 84, 81, 85, 82, 86, 87, 88, 89, 90, 10, 11, 12, 35, 9, 13, 17, 36, 14, 18, 37, 19, 20, 38, 15, 21, 16, 22, 15, 23, 16, 24, 16, 27, 31, 28, 32, 25, 33, 26, 34, 25, 29, 26, 30, 27, 29, 28, 30, 39, 40, 43, 44, 41, 42, 32, 45, 46, 34, 47, 48, 71, 91, 92, 72, 93, 94, 73, 95, 96, 74, 97, 98, 41, 51, 42, 52, 49, 50, 49, 53, 50, 54, 53, 55, 54, 55, 51, 58, 52, 59, 56, 57, 60, 61, 62, 63, 64, 60, 62, 61, 63, 59, 65, 66, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 75, 73, 76, 77, 78, 79, 99, 80, 100, 81, 101, 82, 102, 82, 81, 87, 103, 104, 88, 105, 106, 89, 107, 108, 90, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, 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, double, single, double, double, single, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, double, double, double, single, single, double, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, double, single, single, double, single, single, single, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 10, top 11, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 13, bottom 17, below 36, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 19, bottom 20, below 38, 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, 116, 117, 118 }, conformers { { x { { 87467, 10, -4 }, { 140671, 10, -4 }, { 897, 10, -2 }, { 3142, 10, -3 }, { 142938, 10, -4 }, { 32554, 10, -4 }, { 163049, 10, -4 }, { 149462, 10, -4 }, { 140802, 10, -4 }, { 1635, 10, -2 }, { 167062, 10, -4 }, { 149623, 10, -4 }, { 158122, 10, -4 }, { 140802, 10, -4 }, { 158122, 10, -4 }, { 149462, 10, -4 }, { 149623, 10, -4 }, { 131702, 10, -4 }, { 181039, 10, -4 }, { 155745, 10, -4 }, { 176122, 10, -4 }, { 140642, 10, -4 }, { 167062, 10, -4 }, { 131702, 10, -4 }, { 183484, 10, -4 }, { 145591, 10, -4 }, { 159503, 10, -4 }, { 125834, 10, -4 }, { 176122, 10, -4 }, { 131621, 10, -4 }, { 140642, 10, -4 }, { 131621, 10, -4 }, { 175066, 10, -4 }, { 155287, 10, -4 }, { 39842, 10, -4 }, { 15152, 10, -3 }, { 126689, 10, -4 }, { 2, 10, 0 }, { 189119, 10, -4 }, { 135639, 10, -4 }, { 181482, 10, -4 }, { 121487, 10, -4 }, { 166207, 10, -4 }, { 116687, 10, -4 }, { 148094, 10, -4 }, { 121312, 10, -4 }, { 196995, 10, -4 }, { 146632, 10, -4 }, { 177963, 10, -4 }, { 113889, 10, -4 }, { 196236, 10, -4 }, { 137375, 10, -4 }, { 160594, 10, -4 }, { 114678, 10, -4 }, { 11824, 10, -3 }, { 163274, 10, -4 }, { 109625, 10, -4 }, { 166191, 10, -4 }, { 156784, 10, -4 }, { 173153, 10, -4 }, { 116006, 10, -4 }, { 155931, 10, -4 }, { 104909, 10, -4 }, { 108592, 10, -4 }, { 100226, 10, -4 }, { 98206, 10, -4 }, { 144338, 10, -4 }, { 101947, 10, -4 }, { 90098, 10, -4 }, { 97979, 10, -4 }, { 45428, 10, -4 }, { 138862, 10, -4 }, { 125657, 10, -4 }, { 25124, 10, -4 }, { 6564, 10, -3 }, { 139107, 10, -4 }, { 111782, 10, -4 }, { 25305, 10, -4 }, { 65279, 10, -4 }, { 125414, 10, -4 }, { 111659, 10, -4 }, { 45787, 10, -4 }, { 109586, 10, -4 }, { 149227, 10, -4 }, { 67393, 10, -4 }, { 2397, 10, -3 }, { 128878, 10, -4 }, { 150016, 10, -4 }, { 47519, 10, -4 }, { 24364, 10, -4 }, { 375, 10, -2 }, { 33782, 10, -4 }, { 154158, 10, -4 }, { 157466, 10, -4 }, { 125238, 10, -4 }, { 120511, 10, -4 }, { 13802, 10, -4 }, { 22943, 10, -4 }, { 71045, 10, -4 }, { 144511, 10, -4 }, { 106448, 10, -4 }, { 19972, 10, -4 }, { 108238, 10, -4 }, { 10738, 10, -3 }, { 155007, 10, -4 }, { 143166, 10, -4 }, { 69057, 10, -4 }, { 69291, 10, -4 }, { 18316, 10, -4 }, { 3009, 10, -3 }, { 129717, 10, -4 }, { 124796, 10, -4 }, { 154656, 10, -4 }, { 143878, 10, -4 }, { 47003, 10, -4 }, { 5135, 10, -3 }, { 19946, 10, -4 }, { 30446, 10, -4 } }, y { { -9669, 10, -3 }, { 1324, 10, -4 }, { 30752, 10, -4 }, { -64331, 10, -4 }, { -63354, 10, -4 }, { 376, 10, -4 }, { 94845, 10, -4 }, { 65406, 10, -4 }, { 70406, 10, -4 }, { 105147, 10, -4 }, { 85753, 10, -4 }, { 95821, 10, -4 }, { 70406, 10, -4 }, { 80406, 10, -4 }, { 80406, 10, -4 }, { 85406, 10, -4 }, { 54991, 10, -4 }, { 65338, 10, -4 }, { 98251, 10, -4 }, { 111943, 10, -4 }, { 80614, 10, -4 }, { 101099, 10, -4 }, { 65059, 10, -4 }, { 85474, 10, -4 }, { 88066, 10, -4 }, { 110145, 10, -4 }, { 53919, 10, -4 }, { 77454, 10, -4 }, { 70198, 10, -4 }, { 9589, 10, -3 }, { 49713, 10, -4 }, { 54922, 10, -4 }, { 106623, 10, -4 }, { 12209, 10, -3 }, { 17261, 10, -4 }, { 50298, 10, -4 }, { 64635, 10, -4 }, { -125007, 10, -4 }, { 68471, 10, -4 }, { 113217, 10, -4 }, { 61388, 10, -4 }, { 9854, 10, -3 }, { 45872, 10, -4 }, { 72693, 10, -4 }, { 42352, 10, -4 }, { 54684, 10, -4 }, { 86594, 10, -4 }, { 127405, 10, -4 }, { 51696, 10, -4 }, { 9133, 10, -3 }, { 76151, 10, -4 }, { 123225, 10, -4 }, { 40363, 10, -4 }, { 62579, 10, -4 }, { 44732, 10, -4 }, { 31362, 10, -4 }, { 81971, 10, -4 }, { 124324, 10, -4 }, { 128231, 10, -4 }, { 34239, 10, -4 }, { 110977, 10, -4 }, { 28607, 10, -4 }, { 65688, 10, -4 }, { 482, 10, -2 }, { 41005, 10, -4 }, { 72758, 10, -4 }, { 31552, 10, -4 }, { 58571, 10, -4 }, { 55649, 10, -4 }, { 65112, 10, -4 }, { -128231, 10, -4 }, { 41798, 10, -4 }, { 49422, 10, -4 }, { -116509, 10, -4 }, { -116353, 10, -4 }, { 25918, 10, -4 }, { 41694, 10, -4 }, { -93065, 10, -4 }, { -92911, 10, -4 }, { 17871, 10, -4 }, { 25812, 10, -4 }, { -81657, 10, -4 }, { -92523, 10, -4 }, { -19494, 10, -4 }, { 27752, 10, -4 }, { -43092, 10, -4 }, { -80929, 10, -4 }, { -41988, 10, -4 }, { 17188, 10, -4 }, { -20588, 10, -4 }, { 23002, 10, -4 }, { 15951, 10, -4 }, { 44687, 10, -4 }, { 52055, 10, -4 }, { 70662, 10, -4 }, { 64113, 10, -4 }, { -124858, 10, -4 }, { -130463, 10, -4 }, { -119391, 10, -4 }, { 2288, 10, -3 }, { 44856, 10, -4 }, { -89903, 10, -4 }, { -98575, 10, -4 }, { -86728, 10, -4 }, { -21738, 10, -4 }, { -20802, 10, -4 }, { 33725, 10, -4 }, { 2185, 10, -3 }, { -40548, 10, -4 }, { -42105, 10, -4 }, { -87072, 10, -4 }, { -76262, 10, -4 }, { -461, 10, -2 }, { -41108, 10, -4 }, { 23367, 10, -4 }, { 12313, 10, -4 }, { -16238, 10, -4 }, { -21789, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 72, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, aid2 { 35, 36, 37, 38, 15, 21, 16, 22, 15, 23, 16, 24, 16, 27, 31, 28, 32, 25, 33, 26, 34, 25, 29, 26, 30, 27, 29, 28, 30, 39, 40, 43, 44, 41, 42, 32, 45, 46, 34, 47, 48, 41, 51, 42, 52, 49, 50, 49, 53, 50, 54, 53, 55, 54, 55, 51, 58, 52, 59, 56, 57, 60, 61, 62, 63, 64, 60, 62, 61, 63, 59, 65, 66, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 75, 73, 76, 77, 78, 79, 80, 81, 82, 82, 81 } } } } } }, 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 { 501, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07C3800000000000000000000000000000183060C103060 C1830000000000C15400001A00000000000E04A098023006C00004008002204200000208002020 000088000688880D262284311A823822A4C0110AA80780C0F00FE000030000104000C000060000 208001000008000000'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/C84H28O6/c1-5-87-21-9-17-13-81-73-59-49-38-29-25- 26-28-33-27(25)34-31-36(29)44(49)55-47-40(31)51-42(34)53-46(33)54-43-35(28)32- 37-30(26)39(38)50-45(37)56-48-41(32)52(43)64-68-58(48)70(66(56)74(81)60(50)59) 80-72-71-77-67-57(47)69(65(55)73)79(71)84(80,81)16-20(17)12-24(21)90-8-4-86-3- 7-89-23-11-19-15-83(78(68)72)76(64)62(54)61(53)75(63(51)67)82(77,83)14-18(19)1 0-22(23)88-6-2-85-1/h9-12H,1-8,13-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KVBVWXXUVJCAMK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 152, 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 "1132.18858861" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C84H28O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1133.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C3C=C4CC56C7=C8C9=C%10C%11=C%12C%13=C%14C%15=C%16C% 17=C%14C%14=C%18C%13=C%11C%11=C9C9=C7C7=C%13C%19=C%20C%21=C%22C(=C%17C%17=C%22 C%19=C%19C%13%13C9(C%11=C%18C%19=C%17%14)CC9=CC(=C(C=C9C%13)OCCO1)OCCOCCO3)C1= C%16C3=C9C%15=C%12C%11=C9C9=C(C8=C%11%10)C5(CC4=C2)C2=C9C3=C1C%21=C2C%20=C67" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C3C=C4CC56C7=C8C9=C%10C%11=C%12C%13=C%14C%15=C%16C% 17=C%14C%14=C%18C%13=C%11C%11=C9C9=C7C7=C%13C%19=C%20C%21=C%22C(=C%17C%17=C%22 C%19=C%19C%13%13C9(C%11=C%18C%19=C%17%14)CC9=CC(=C(C=C9C%13)OCCO1)OCCOCCO3)C1= C%16C3=C9C%15=C%12C%11=C9C9=C(C8=C%11%10)C5(CC4=C2)C2=C9C3=C1C%21=C2C%20=C67" }, { 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 { 554, 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 "1132.18858861" } }, count { heavy-atom 90, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }