PC-Compounds ::= { { id { id cid 5281247 }, 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 }, 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, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 44 }, aid2 { 5, 6, 10, 60, 21, 82, 23, 83, 6, 7, 12, 8, 11, 9, 13, 14, 10, 45, 46, 10, 47, 48, 49, 50, 51, 52, 15, 53, 54, 55, 56, 57, 58, 59, 16, 61, 17, 18, 62, 63, 64, 19, 65, 29, 66, 22, 25, 26, 27, 24, 25, 28, 23, 67, 68, 24, 69, 70, 71, 30, 72, 73, 74, 75, 76, 77, 78, 79, 80, 31, 81, 32, 33, 34, 35, 84, 85, 86, 87, 38, 88, 36, 37, 89, 90, 91, 39, 92, 40, 93, 41, 94, 42, 95, 43, 96, 43, 97, 44, 98, 99, 100 }, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 8, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 25, bottom 24, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 22, bottom 24, below 69, parity clockwise, type tetrahedral }, planar { left 12, ltop 5, lbottom 53, right 15, rtop 61, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 17, right 18, rtop 65, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 66, right 29, rtop 81, rbottom 31, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 33, right 34, rtop 88, rbottom 38, parity opposite, type planar }, planar { left 35, ltop 32, lbottom 36, right 37, rtop 92, rbottom 39, parity opposite, type planar }, planar { left 38, ltop 34, lbottom 93, right 40, rtop 95, rbottom 42, parity opposite, type planar }, planar { left 39, ltop 37, lbottom 94, right 41, rtop 96, rbottom 43, parity opposite, type planar }, planar { left 42, ltop 40, lbottom 97, right 43, rtop 44, rbottom 41, parity opposite, 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, 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 }, conformers { { x { { 54646, 10, -4 }, { 2, 10, 0 }, { 195981, 10, -4 }, { 220981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 60981, 10, -4 }, { 65981, 10, -4 }, { 60981, 10, -4 }, { 75981, 10, -4 }, { 80981, 10, -4 }, { 195981, 10, -4 }, { 195981, 10, -4 }, { 205981, 10, -4 }, { 210981, 10, -4 }, { 205981, 10, -4 }, { 190981, 10, -4 }, { 195981, 10, -4 }, { 18732, 10, -3 }, { 18732, 10, -3 }, { 90981, 10, -4 }, { 180981, 10, -4 }, { 95981, 10, -4 }, { 170981, 10, -4 }, { 90981, 10, -4 }, { 105981, 10, -4 }, { 165981, 10, -4 }, { 170981, 10, -4 }, { 155981, 10, -4 }, { 110981, 10, -4 }, { 150981, 10, -4 }, { 120981, 10, -4 }, { 140981, 10, -4 }, { 125981, 10, -4 }, { 135981, 10, -4 }, { 140981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2866, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 47881, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 2, 10, 0 }, { 64081, 10, -4 }, { 6635, 10, -3 }, { 57881, 10, -4 }, { 55611, 10, -4 }, { 79081, 10, -4 }, { 77881, 10, -4 }, { 204904, 10, -4 }, { 211807, 10, -4 }, { 214081, 10, -4 }, { 211807, 10, -4 }, { 204904, 10, -4 }, { 189781, 10, -4 }, { 195981, 10, -4 }, { 202181, 10, -4 }, { 184221, 10, -4 }, { 181951, 10, -4 }, { 19042, 10, -3 }, { 19042, 10, -3 }, { 181951, 10, -4 }, { 184221, 10, -4 }, { 94081, 10, -4 }, { 20135, 10, -3 }, { 224081, 10, -4 }, { 167881, 10, -4 }, { 9635, 10, -3 }, { 87881, 10, -4 }, { 85611, 10, -4 }, { 109081, 10, -4 }, { 165611, 10, -4 }, { 174081, 10, -4 }, { 17635, 10, -3 }, { 152881, 10, -4 }, { 107881, 10, -4 }, { 154081, 10, -4 }, { 124081, 10, -4 }, { 137881, 10, -4 }, { 122881, 10, -4 }, { 135611, 10, -4 }, { 144081, 10, -4 }, { 14635, 10, -3 } }, y { { -44251, 10, -4 }, { -54251, 10, -4 }, { 57351, 10, -4 }, { 38691, 10, -4 }, { -39251, 10, -4 }, { -49251, 10, -4 }, { -34251, 10, -4 }, { -54251, 10, -4 }, { -39251, 10, -4 }, { -49251, 10, -4 }, { -59251, 10, -4 }, { -30591, 10, -4 }, { -29251, 10, -4 }, { -24251, 10, -4 }, { -30591, 10, -4 }, { -21931, 10, -4 }, { -1327, 10, -3 }, { -21931, 10, -4 }, { -1327, 10, -3 }, { 30031, 10, -4 }, { 47351, 10, -4 }, { 30031, 10, -4 }, { 38691, 10, -4 }, { 47351, 10, -4 }, { 38691, 10, -4 }, { 20031, 10, -4 }, { 25031, 10, -4 }, { 52351, 10, -4 }, { -1327, 10, -3 }, { 38691, 10, -4 }, { -461, 10, -3 }, { 38691, 10, -4 }, { 405, 10, -3 }, { -461, 10, -3 }, { 30031, 10, -4 }, { 2137, 10, -3 }, { 30031, 10, -4 }, { 405, 10, -3 }, { 2137, 10, -3 }, { 405, 10, -3 }, { 2137, 10, -3 }, { 1271, 10, -3 }, { 1271, 10, -3 }, { 405, 10, -3 }, { -59001, 10, -4 }, { -59001, 10, -4 }, { -33425, 10, -4 }, { -40328, 10, -4 }, { -55451, 10, -4 }, { -59251, 10, -4 }, { -65451, 10, -4 }, { -59251, 10, -4 }, { -25222, 10, -4 }, { -23882, 10, -4 }, { -26151, 10, -4 }, { -34621, 10, -4 }, { -24251, 10, -4 }, { -18051, 10, -4 }, { -24251, 10, -4 }, { -60451, 10, -4 }, { -3596, 10, -3 }, { -1017, 10, -3 }, { -7901, 10, -4 }, { -1637, 10, -3 }, { -273, 10, -2 }, { -7901, 10, -4 }, { 23925, 10, -4 }, { 2791, 10, -3 }, { 33322, 10, -4 }, { 49472, 10, -4 }, { 53457, 10, -4 }, { 20031, 10, -4 }, { 13831, 10, -4 }, { 20031, 10, -4 }, { 304, 10, -2 }, { 21931, 10, -4 }, { 19661, 10, -4 }, { 57721, 10, -4 }, { 55451, 10, -4 }, { 46982, 10, -4 }, { -1864, 10, -3 }, { 60451, 10, -4 }, { 33322, 10, -4 }, { 4406, 10, -3 }, { 715, 10, -3 }, { 9419, 10, -4 }, { 95, 10, -3 }, { -998, 10, -3 }, { 1827, 10, -3 }, { 16001, 10, -4 }, { 2447, 10, -3 }, { 354, 10, -2 }, { 9419, 10, -4 }, { 16001, 10, -4 }, { -1319, 10, -4 }, { 2674, 10, -3 }, { 1808, 10, -3 }, { 95, 10, -3 }, { -1319, 10, -4 }, { 715, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-up }, aid1 { 5, 6, 10, 21, 23 }, aid2 { 12, 11, 2, 3, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 0 }, { 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 { 138, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 9 }, { 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 '00000371F07C38000000000000000000000012000000000000003060 00000480000000000000001A00000800000E54A080020200000006008002204200000000002000 0008080000000808140200210002500005C00008B003C0E0F40F80000000000000004200061000 300000000000000000'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/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-3 3(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28- 39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+, 24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PGYAYSRVSAJXTE-CLONMANBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 87, 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 "600.41786026" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H56O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "600.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C) C=CC23C(CC(CC2(O3)C)O)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O )(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C" }, { 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 { 732, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "600.41786026" } }, count { heavy-atom 44, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 8, bond-chiral-def 8, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }