PC-Compounds ::= { { id { id cid 16152699 }, 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, 119, 120 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 41, 42, 42, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 57, 58, 58, 59, 59, 60, 61, 62, 63, 64, 65, 66, 66, 67, 68, 69, 69, 70, 71, 72, 73, 75, 75, 76, 76, 77, 77, 78, 78, 79, 81, 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, 89, 88, 90, 8, 10, 11, 20, 14, 15, 26, 11, 12, 13, 27, 13, 17, 91, 16, 19, 21, 32, 22, 18, 23, 92, 24, 28, 18, 25, 24, 30, 31, 25, 34, 47, 93, 94, 29, 36, 29, 33, 28, 38, 37, 35, 49, 95, 96, 55, 97, 98, 40, 42, 33, 39, 35, 41, 60, 99, 100, 43, 36, 45, 44, 48, 39, 46, 41, 50, 54, 46, 51, 53, 43, 52, 56, 45, 57, 58, 59, 49, 75, 52, 62, 76, 51, 61, 63, 66, 57, 61, 56, 64, 60, 77, 67, 65, 62, 65, 63, 64, 78, 69, 68, 71, 70, 72, 67, 68, 70, 73, 71, 72, 74, 74, 73, 74, 79, 101, 80, 102, 81, 103, 82, 104, 80, 82, 87, 105, 106, 88, 107, 108, 89, 109, 110, 90, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 }, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, double, double, single, single, single, single, double, double, single, double, double, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, double, double, single, double, single, single, single, single, double, single, single, single, 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 8, top 10, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 13, bottom 17, below 91, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 19, bottom 21, below 32, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 18, bottom 23, below 92, 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, 119, 120 }, conformers { { x { { 140671, 10, -4 }, { 897, 10, -2 }, { 87467, 10, -4 }, { 3142, 10, -3 }, { 142938, 10, -4 }, { 32554, 10, -4 }, { 149462, 10, -4 }, { 140802, 10, -4 }, { 167062, 10, -4 }, { 149623, 10, -4 }, { 158122, 10, -4 }, { 176122, 10, -4 }, { 159503, 10, -4 }, { 140802, 10, -4 }, { 131702, 10, -4 }, { 158122, 10, -4 }, { 140642, 10, -4 }, { 149462, 10, -4 }, { 176122, 10, -4 }, { 15152, 10, -3 }, { 181482, 10, -4 }, { 166207, 10, -4 }, { 131702, 10, -4 }, { 131621, 10, -4 }, { 167062, 10, -4 }, { 126689, 10, -4 }, { 162043, 10, -4 }, { 125834, 10, -4 }, { 177963, 10, -4 }, { 148094, 10, -4 }, { 149623, 10, -4 }, { 2, 10, 0 }, { 160594, 10, -4 }, { 183484, 10, -4 }, { 163049, 10, -4 }, { 189119, 10, -4 }, { 121312, 10, -4 }, { 131621, 10, -4 }, { 11824, 10, -3 }, { 116687, 10, -4 }, { 140642, 10, -4 }, { 163274, 10, -4 }, { 155931, 10, -4 }, { 171097, 10, -4 }, { 181039, 10, -4 }, { 114678, 10, -4 }, { 138862, 10, -4 }, { 180481, 10, -4 }, { 125657, 10, -4 }, { 121487, 10, -4 }, { 113889, 10, -4 }, { 173153, 10, -4 }, { 145591, 10, -4 }, { 130114, 10, -4 }, { 45428, 10, -4 }, { 144338, 10, -4 }, { 155745, 10, -4 }, { 191062, 10, -4 }, { 104663, 10, -4 }, { 25124, 10, -4 }, { 135639, 10, -4 }, { 196995, 10, -4 }, { 109625, 10, -4 }, { 101433, 10, -4 }, { 188875, 10, -4 }, { 153622, 10, -4 }, { 143351, 10, -4 }, { 162903, 10, -4 }, { 12543, 10, -3 }, { 104641, 10, -4 }, { 116006, 10, -4 }, { 178121, 10, -4 }, { 170894, 10, -4 }, { 94934, 10, -4 }, { 139107, 10, -4 }, { 111782, 10, -4 }, { 6564, 10, -3 }, { 25305, 10, -4 }, { 125414, 10, -4 }, { 111659, 10, -4 }, { 65279, 10, -4 }, { 45787, 10, -4 }, { 149227, 10, -4 }, { 67393, 10, -4 }, { 109586, 10, -4 }, { 2397, 10, -3 }, { 150016, 10, -4 }, { 47519, 10, -4 }, { 128878, 10, -4 }, { 24364, 10, -4 }, { 150925, 10, -4 }, { 140754, 10, -4 }, { 154158, 10, -4 }, { 157466, 10, -4 }, { 125238, 10, -4 }, { 120511, 10, -4 }, { 16394, 10, -3 }, { 168185, 10, -4 }, { 13812, 10, -4 }, { 22509, 10, -4 }, { 144511, 10, -4 }, { 106448, 10, -4 }, { 71045, 10, -4 }, { 19972, 10, -4 }, { 155007, 10, -4 }, { 143166, 10, -4 }, { 69057, 10, -4 }, { 69291, 10, -4 }, { 108238, 10, -4 }, { 10738, 10, -3 }, { 18316, 10, -4 }, { 3009, 10, -3 }, { 154656, 10, -4 }, { 143878, 10, -4 }, { 47003, 10, -4 }, { 5135, 10, -3 }, { 129717, 10, -4 }, { 124796, 10, -4 }, { 19946, 10, -4 }, { 30446, 10, -4 } }, y { { 7669, 10, -4 }, { 37096, 10, -4 }, { -90345, 10, -4 }, { -57986, 10, -4 }, { -57009, 10, -4 }, { 6721, 10, -4 }, { 71751, 10, -4 }, { 76751, 10, -4 }, { 71404, 10, -4 }, { 61336, 10, -4 }, { 76751, 10, -4 }, { 76543, 10, -4 }, { 60264, 10, -4 }, { 86751, 10, -4 }, { 71682, 10, -4 }, { 86751, 10, -4 }, { 56058, 10, -4 }, { 91751, 10, -4 }, { 86959, 10, -4 }, { 56643, 10, -4 }, { 67733, 10, -4 }, { 52216, 10, -4 }, { 91819, 10, -4 }, { 61266, 10, -4 }, { 92098, 10, -4 }, { 7098, 10, -3 }, { -60354, 10, -4 }, { 83798, 10, -4 }, { 58041, 10, -4 }, { 48696, 10, -4 }, { 102166, 10, -4 }, { -118662, 10, -4 }, { 46708, 10, -4 }, { 94411, 10, -4 }, { 10119, 10, -3 }, { 74816, 10, -4 }, { 61029, 10, -4 }, { 102235, 10, -4 }, { 51077, 10, -4 }, { 79038, 10, -4 }, { 107444, 10, -4 }, { 37707, 10, -4 }, { 34952, 10, -4 }, { 107894, 10, -4 }, { 104596, 10, -4 }, { 68924, 10, -4 }, { 48143, 10, -4 }, { 47807, 10, -4 }, { 55767, 10, -4 }, { 104885, 10, -4 }, { 97675, 10, -4 }, { 40584, 10, -4 }, { 11649, 10, -3 }, { 46722, 10, -4 }, { -121886, 10, -4 }, { 37898, 10, -4 }, { 118288, 10, -4 }, { 101567, 10, -4 }, { 66732, 10, -4 }, { -110164, 10, -4 }, { 119562, 10, -4 }, { 92939, 10, -4 }, { 88316, 10, -4 }, { 57002, 10, -4 }, { 11188, 10, -3 }, { 19431, 10, -4 }, { 25835, 10, -4 }, { 28575, 10, -4 }, { 121886, 10, -4 }, { 40622, 10, -4 }, { 117322, 10, -4 }, { 113598, 10, -4 }, { 46443, 10, -4 }, { 7543, 10, -3 }, { 32263, 10, -4 }, { 48039, 10, -4 }, { -110008, 10, -4 }, { -8672, 10, -3 }, { 24216, 10, -4 }, { 32157, 10, -4 }, { -86566, 10, -4 }, { -75312, 10, -4 }, { -13149, 10, -4 }, { 34097, 10, -4 }, { -86178, 10, -4 }, { -36748, 10, -4 }, { -35643, 10, -4 }, { 23533, 10, -4 }, { -74584, 10, -4 }, { -14243, 10, -4 }, { 55274, 10, -4 }, { 92951, 10, -4 }, { 51032, 10, -4 }, { 584, 10, -2 }, { 77008, 10, -4 }, { 70458, 10, -4 }, { -66256, 10, -4 }, { -5951, 10, -3 }, { -118271, 10, -4 }, { -124331, 10, -4 }, { 29225, 10, -4 }, { 51201, 10, -4 }, { -113046, 10, -4 }, { -83558, 10, -4 }, { -15393, 10, -4 }, { -14457, 10, -4 }, { 4007, 10, -3 }, { 28195, 10, -4 }, { -9223, 10, -3 }, { -80383, 10, -4 }, { -34203, 10, -4 }, { -3576, 10, -3 }, { -39755, 10, -4 }, { -34763, 10, -4 }, { 29712, 10, -4 }, { 18658, 10, -4 }, { -80727, 10, -4 }, { -69917, 10, -4 }, { -9893, 10, -4 }, { -15445, 10, -4 } }, style { annotation { wavy, wavy, 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 }, aid1 { 7, 8, 9, 10, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 28, 29, 30, 30, 31, 31, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 41, 42, 42, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 57, 58, 58, 59, 59, 60, 61, 62, 63, 64, 65, 66, 66, 67, 68, 69, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 81 }, aid2 { 20, 26, 27, 17, 32, 23, 24, 28, 18, 25, 24, 30, 31, 25, 34, 29, 36, 29, 33, 28, 38, 37, 35, 40, 42, 33, 39, 35, 41, 43, 36, 45, 44, 48, 39, 46, 41, 50, 54, 46, 51, 53, 43, 52, 56, 45, 57, 58, 59, 49, 75, 52, 62, 76, 51, 61, 63, 66, 57, 61, 56, 64, 60, 77, 67, 65, 62, 65, 63, 64, 78, 69, 68, 71, 70, 72, 67, 68, 70, 73, 71, 72, 74, 74, 73, 74, 79, 80, 81, 82, 80, 82 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 619, 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 '00000371E07C38000000000000000000000000000001820408103060 C1820000000000C14000001A00000000000F04A098023006800004008002204200000208002020 000088000688880D262284311A823822A4C0110AA80780C0F00FA000010000104000C000060000 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/C84H30O6/c1-5-87-21-9-17-13-81-74-63-53-43-33-27- 25-26-31-37(33)47(53)57-49-39(31)40-32(26)38-34-28(25)30-29(27)35-41-42-36(30) 46-44(34)54-48(38)58-50(40)60-59(49)69(67(57)74)78-79-70(60)68(58)75-64(54)66- 56(46)52(42)62-61-51(41)55(45(35)43)65(63)76(81)71(61)73-72(62)77(66)82(75)14- 18-10-22(88-6-2-85-1)24-12-20(18)16-84(79,82)80(73)83(78,81)15-19(17)11-23(21) 89-7-3-86-4-8-90-24/h9-12,76,78H,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 "PJCUCPHPQHUEEX-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 { 109, 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 "1134.20423867" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C84H30O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1135.1" }, { 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=C4CC56C7C8=C9C%10=C%11C8=C8C%12=C7C7%13C5=C5C%1 4=C%15C%16=C%17C%18=C%19C%16=C%16C%14C6(C9=C%16C6=C%19C9=C%14C%18=C%16C%18=C%1 4C%14=C(C%11=C%11C8=C8C%12=C%12C7(CC7=CC(=C(C=C7C%13)OCCOCCO3)OCCO1)C1=C5C%15= C3C%17=C%16C5=C3C1=C%12C1=C8C(=C%11%14)C%18=C51)C9=C6%10)CC4=C2" }, { 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=C4CC56C7C8=C9C%10=C%11C8=C8C%12=C7C7%13C5=C5C%1 4=C%15C%16=C%17C%18=C%19C%16=C%16C%14C6(C9=C%16C6=C%19C9=C%14C%18=C%16C%18=C%1 4C%14=C(C%11=C%11C8=C8C%12=C%12C7(CC7=CC(=C(C=C7C%13)OCCOCCO3)OCCO1)C1=C5C%15= C3C%17=C%16C5=C3C1=C%12C1=C8C(=C%11%14)C%18=C51)C9=C6%10)CC4=C2" }, { 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 "1134.20423867" } }, count { heavy-atom 90, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }