PC-Compounds ::= { { id { id cid 16154327 }, 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, 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, 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, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 38, 38, 39, 39, 40, 41, 42, 43, 44, 44, 45, 45, 46, 47, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 68, 68, 70, 70, 71, 71, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 82, 83, 83, 84, 84, 84, 85, 86, 86, 88, 89, 89, 89, 90, 90, 90 }, aid2 { 36, 77, 37, 78, 36, 37, 75, 79, 76, 80, 75, 76, 85, 89, 87, 90, 12, 13, 14, 17, 13, 18, 21, 36, 37, 20, 22, 91, 16, 19, 25, 27, 19, 26, 29, 24, 28, 23, 30, 75, 76, 23, 33, 92, 31, 32, 24, 34, 35, 45, 38, 39, 40, 44, 41, 47, 31, 50, 46, 48, 32, 49, 51, 52, 42, 43, 42, 54, 43, 53, 41, 55, 40, 57, 61, 62, 56, 60, 46, 64, 58, 59, 68, 48, 70, 71, 53, 66, 58, 63, 63, 65, 65, 69, 67, 55, 59, 56, 57, 60, 72, 62, 61, 67, 72, 73, 66, 67, 74, 69, 69, 74, 72, 73, 73, 74, 81, 93, 94, 82, 95, 96, 83, 97, 98, 84, 99, 100, 85, 86, 101, 102, 103, 87, 88, 104, 105, 106, 88, 87, 107, 108, 109, 110, 111, 112, 113, 114 }, order { single, single, single, single, double, double, 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, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 18, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 36, below 37, parity any, type tetrahedral }, tetrahedral { center 14, above 11, top 20, bottom 22, below 91, parity any, type tetrahedral }, tetrahedral { center 15, above 16, top 19, bottom 25, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 15, top 19, bottom 26, below 29, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 16, bottom 75, below 76, parity any, type tetrahedral }, tetrahedral { center 20, above 14, top 23, bottom 33, 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 }, conformers { { x { { 5509, 10, -3 }, { 87944, 10, -4 }, { 61985, 10, -4 }, { 89962, 10, -4 }, { 38159, 10, -4 }, { 51168, 10, -4 }, { 37052, 10, -4 }, { 36514, 10, -4 }, { 25409, 10, -4 }, { 47039, 10, -4 }, { 65195, 10, -4 }, { 6561, 10, -3 }, { 74055, 10, -4 }, { 107383, 10, -4 }, { 60848, 10, -4 }, { 49613, 10, -4 }, { 103724, 10, -4 }, { 74053, 10, -4 }, { 51838, 10, -4 }, { 96739, 10, -4 }, { 63844, 10, -4 }, { 88417, 10, -4 }, { 81541, 10, -4 }, { 79244, 10, -4 }, { 69857, 10, -4 }, { 55848, 10, -4 }, { 79448, 10, -4 }, { 119281, 10, -4 }, { 562, 10, -2 }, { 4648, 10, -3 }, { 79818, 10, -4 }, { 30479, 10, -4 }, { 98308, 10, -4 }, { 75556, 10, -4 }, { 77762, 10, -4 }, { 64306, 10, -4 }, { 83987, 10, -4 }, { 72774, 10, -4 }, { 72082, 10, -4 }, { 65848, 10, -4 }, { 85054, 10, -4 }, { 974, 10, -2 }, { 82695, 10, -4 }, { 46748, 10, -4 }, { 67887, 10, -4 }, { 37373, 10, -4 }, { 8644, 10, -3 }, { 74738, 10, -4 }, { 57531, 10, -4 }, { 138001, 10, -4 }, { 80457, 10, -4 }, { 43118, 10, -4 }, { 6647, 10, -3 }, { 68428, 10, -4 }, { 81385, 10, -4 }, { 86944, 10, -4 }, { 82272, 10, -4 }, { 132645, 10, -4 }, { 63815, 10, -4 }, { 77878, 10, -4 }, { 66008, 10, -4 }, { 93989, 10, -4 }, { 96942, 10, -4 }, { 47114, 10, -4 }, { 61556, 10, -4 }, { 38281, 10, -4 }, { 56581, 10, -4 }, { 34424, 10, -4 }, { 29075, 10, -4 }, { 106401, 10, -4 }, { 66764, 10, -4 }, { 113191, 10, -4 }, { 10419, 10, -3 }, { 48061, 10, -4 }, { 44179, 10, -4 }, { 46507, 10, -4 }, { 46914, 10, -4 }, { 97876, 10, -4 }, { 34109, 10, -4 }, { 45837, 10, -4 }, { 40228, 10, -4 }, { 101833, 10, -4 }, { 32252, 10, -4 }, { 50498, 10, -4 }, { 35398, 10, -4 }, { 40782, 10, -4 }, { 38021, 10, -4 }, { 3269, 10, -3 }, { 2, 10, 0 }, { 55291, 10, -4 }, { 112053, 10, -4 }, { 102423, 10, -4 }, { 46041, 10, -4 }, { 50927, 10, -4 }, { 97518, 10, -4 }, { 10391, 10, -3 }, { 2811, 10, -3 }, { 40018, 10, -4 }, { 41245, 10, -4 }, { 40937, 10, -4 }, { 107527, 10, -4 }, { 104286, 10, -4 }, { 96139, 10, -4 }, { 45013, 10, -4 }, { 53388, 10, -4 }, { 55984, 10, -4 }, { 46943, 10, -4 }, { 26571, 10, -4 }, { 14785, 10, -4 }, { 16646, 10, -4 }, { 25215, 10, -4 }, { 58793, 10, -4 }, { 60407, 10, -4 }, { 51789, 10, -4 } }, y { { 41139, 10, -4 }, { 56013, 10, -4 }, { 54248, 10, -4 }, { 38811, 10, -4 }, { -17853, 10, -4 }, { -49055, 10, -4 }, { -32622, 10, -4 }, { -39821, 10, -4 }, { 2045, 10, -3 }, { 4584, 10, -4 }, { 503, 10, -2 }, { 40309, 10, -4 }, { 45664, 10, -4 }, { -48229, 10, -4 }, { -36086, 10, -4 }, { -21998, 10, -4 }, { -27664, 10, -4 }, { 26523, 10, -4 }, { -31747, 10, -4 }, { -6037, 10, -4 }, { 64097, 10, -4 }, { -461, 10, -2 }, { 17423, 10, -4 }, { -55857, 10, -4 }, { -31747, 10, -4 }, { -1418, 10, -3 }, { -33575, 10, -4 }, { 9643, 10, -4 }, { -4422, 10, -4 }, { 25951, 10, -4 }, { 54038, 10, -4 }, { 24028, 10, -4 }, { -17722, 10, -4 }, { -47915, 10, -4 }, { 626, 10, -3 }, { 44521, 10, -4 }, { 4683, 10, -3 }, { -41747, 10, -4 }, { -21998, 10, -4 }, { -1418, 10, -3 }, { -19227, 10, -4 }, { -29467, 10, -4 }, { -4415, 10, -4 }, { -9111, 10, -4 }, { -48758, 10, -4 }, { -12798, 10, -4 }, { -16156, 10, -4 }, { -1482, 10, -4 }, { 1422, 10, -3 }, { -4121, 10, -4 }, { 35172, 10, -4 }, { 37962, 10, -4 }, { 9544, 10, -4 }, { -40718, 10, -4 }, { -43337, 10, -4 }, { -34895, 10, -4 }, { -24159, 10, -4 }, { -23839, 10, -4 }, { -2833, 10, -3 }, { -15143, 10, -4 }, { -3764, 10, -4 }, { -3796, 10, -3 }, { 25606, 10, -4 }, { -362, 10, -4 }, { 32717, 10, -4 }, { 725, 10, -4 }, { 318, 10, -3 }, { 5995, 10, -4 }, { -4712, 10, -4 }, { -10472, 10, -4 }, { 15789, 10, -4 }, { -30084, 10, -4 }, { 7979, 10, -4 }, { 19258, 10, -4 }, { -25607, 10, -4 }, { -40207, 10, -4 }, { 35706, 10, -4 }, { 57178, 10, -4 }, { -891, 10, -3 }, { -57515, 10, -4 }, { 28518, 10, -4 }, { 66362, 10, -4 }, { 729, 10, -4 }, { -66362, 10, -4 }, { 19972, 10, -4 }, { 18526, 10, -4 }, { 8907, 10, -4 }, { 10536, 10, -4 }, { 1204, 10, -3 }, { 10233, 10, -4 }, { -52307, 10, -4 }, { -356, 10, -3 }, { 41844, 10, -4 }, { 3098, 10, -3 }, { 50989, 10, -4 }, { 55751, 10, -4 }, { -7346, 10, -4 }, { -7032, 10, -4 }, { -53349, 10, -4 }, { -61314, 10, -4 }, { 63909, 10, -4 }, { 72056, 10, -4 }, { 68816, 10, -4 }, { -69252, 10, -4 }, { -71847, 10, -4 }, { -63472, 10, -4 }, { 17833, 10, -4 }, { 11536, 10, -4 }, { 15394, 10, -4 }, { 6826, 10, -4 }, { 8686, 10, -4 }, { 5117, 10, -4 }, { 13735, 10, -4 }, { 15349, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, 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 }, aid1 { 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 38, 38, 39, 39, 40, 41, 42, 43, 44, 44, 45, 45, 46, 47, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 68, 68, 70, 70, 71, 71, 81, 81, 83, 83, 85, 86 }, aid2 { 17, 21, 37, 22, 27, 29, 24, 28, 23, 30, 75, 33, 31, 32, 24, 34, 35, 45, 38, 39, 40, 44, 41, 47, 31, 50, 46, 48, 32, 49, 51, 52, 42, 43, 42, 54, 43, 53, 41, 55, 40, 57, 61, 62, 56, 60, 46, 64, 58, 59, 68, 48, 70, 71, 53, 66, 58, 63, 63, 65, 65, 69, 67, 55, 59, 56, 57, 60, 72, 62, 61, 67, 72, 73, 66, 67, 74, 69, 69, 74, 72, 73, 73, 74, 85, 86, 87, 88, 88, 87 } } } } } }, 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 { 405, 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 "2021.10.14" }, value ival 10 }, { 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 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 "2021.10.14" }, value binary '00000371E07C3C00000000000000000000001830000183060C183060 C183060C000000015400001A00000000000F04A09802320EC0000400880220D208000208002020 000088010608880C27368C311A82302025E01108A807C8C8F08FC1000300001800008200060000 300001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C80H24O10/c1-5-87-71(81)79-73(83)89-9-11-7-14(86- 4)12(8-13(11)85-3)10-90-74(84)80(72(82)88-6-2)77-67-51-35-17-15-31-19-23(35)43 -27-29-41-21-25-37-18-16-33(21)49-50-34(16)22-26-38(18)54(53(37)69(77)61(45(25 )29)59(43)67)70-62-46(26)30-28-40-20(24-36(17)52(51)68(78(70,77)80)60(62)44(24 )28)32(15)48-47(31)63-55(39(19)27)57(41)65(49)75(63,79)76(79)64(48)56(40)58(42 (22)30)66(50)76/h7-8,47,63H,5-6,9-10H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BYIVVGDGKYKAIV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 143, 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 "1144.13694696" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C80H24O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1145.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C12C(=O)OCC3=C(C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%1 1=C%12C%13C%14C11C22C%15=C%13C%13=C%12C%12=C%16C%17=C%13C%13=C%15C%15=C%18C%19 =C%20C%21=C%22C%23=C%19C(=C2%15)C2=C1C1=C%15C(=C4C%11=C%141)C1=C9C7=C(C%22=C1C %15=C%232)C%21=C5C1=C%20C%18=C%13C%17=C1C6=C%16C8=C%10%12)C(=O)OCC)C(=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C12C(=O)OCC3=C(C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%1 1=C%12C%13C%14C11C22C%15=C%13C%13=C%12C%12=C%16C%17=C%13C%13=C%15C%15=C%18C%19 =C%20C%21=C%22C%23=C%19C(=C2%15)C2=C1C1=C%15C(=C4C%11=C%141)C1=C9C7=C(C%22=C1C %15=C%232)C%21=C5C1=C%20C%18=C%13C%17=C1C6=C%16C8=C%10%12)C(=O)OCC)C(=C3)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 124, 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 "1144.13694696" } }, count { heavy-atom 90, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }