PC-Compounds ::= { { id { id cid 173849 }, 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, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233 }, element { 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, 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, 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, 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, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85 }, aid2 { 10, 74, 11, 75, 12, 76, 13, 77, 74, 75, 76, 77, 10, 11, 12, 13, 86, 87, 88, 89, 90, 91, 92, 93, 18, 22, 94, 95, 19, 23, 96, 97, 20, 24, 98, 99, 21, 25, 100, 101, 26, 102, 103, 27, 104, 105, 28, 106, 107, 29, 108, 109, 30, 110, 111, 31, 112, 113, 32, 114, 115, 33, 116, 117, 38, 118, 119, 39, 120, 121, 40, 122, 123, 41, 124, 125, 34, 126, 127, 35, 128, 129, 36, 130, 131, 37, 132, 133, 42, 134, 135, 43, 136, 137, 44, 138, 139, 45, 140, 141, 46, 142, 143, 47, 144, 145, 48, 146, 147, 49, 148, 149, 50, 150, 151, 51, 152, 153, 52, 154, 155, 53, 156, 157, 54, 158, 159, 55, 160, 161, 56, 162, 163, 57, 164, 165, 58, 166, 167, 59, 168, 169, 60, 170, 171, 61, 172, 173, 62, 174, 175, 63, 176, 177, 64, 178, 179, 65, 180, 181, 66, 182, 183, 67, 184, 185, 68, 186, 187, 69, 188, 189, 70, 190, 191, 71, 192, 193, 72, 194, 195, 73, 196, 197, 74, 198, 199, 75, 200, 201, 76, 202, 203, 77, 204, 205, 78, 79, 206, 80, 81, 207, 82, 83, 208, 84, 85, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233 }, order { single, single, single, single, single, single, single, single, double, double, 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, 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, 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, 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, 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, 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, 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, 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, single, single, single, single, single, single, single } }, 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, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233 }, conformers { { x { { 184545, 10, -4 }, { 201865, 10, -4 }, { 167224, 10, -4 }, { 184545, 10, -4 }, { 199545, 10, -4 }, { 210526, 10, -4 }, { 158564, 10, -4 }, { 169545, 10, -4 }, { 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{ 77942, 10, -4 }, { -69282, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 69282, 10, -4 }, { -121244, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 121244, 10, -4 }, { -60622, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 60622, 10, -4 }, { -129904, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 129904, 10, -4 }, { -51962, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 51962, 10, -4 }, { -138564, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 138564, 10, -4 }, { -43301, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 43301, 10, -4 }, { -147224, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 147224, 10, -4 }, { -34641, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 34641, 10, -4 }, { -155885, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 155885, 10, -4 }, { -25981, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25981, 10, -4 }, { -164545, 10, -4 }, { -155885, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 164545, 10, -4 }, { 155885, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 12646, 10, -4 }, { 4675, 10, -4 }, { -99248, 10, -4 }, { -91278, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 99248, 10, -4 }, { 91278, 10, -4 }, { -99938, 10, -4 }, { -107908, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 99938, 10, -4 }, { 107908, 10, -4 }, { -82617, 10, -4 }, { -90588, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 82617, 10, -4 }, { 90588, 10, -4 }, { -116569, 10, -4 }, { -108598, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 116569, 10, -4 }, { 108598, 10, -4 }, { -81928, 10, -4 }, { -73957, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 81928, 10, -4 }, { 73957, 10, -4 }, { -65297, 10, -4 }, { -73267, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 65297, 10, -4 }, { 73267, 10, -4 }, { -117258, 10, -4 }, { -125229, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 117258, 10, -4 }, { 125229, 10, -4 }, { -64607, 10, -4 }, { -56636, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 64607, 10, -4 }, { 56636, 10, -4 }, { -133889, 10, -4 }, { -125919, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 133889, 10, -4 }, { 125919, 10, -4 }, { -47976, 10, -4 }, { -55947, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 47976, 10, -4 }, { 55947, 10, -4 }, { -134579, 10, -4 }, { -142549, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 134579, 10, -4 }, { 142549, 10, -4 }, { -47287, 10, -4 }, { -39316, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 47287, 10, -4 }, { 39316, 10, -4 }, { -15121, 10, -3 }, { -143239, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 15121, 10, -3 }, { 143239, 10, -4 }, { -30656, 10, -4 }, { -38626, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 30656, 10, -4 }, { 38626, 10, -4 }, { -150515, 10, -4 }, { -31, 10, -2 }, { -62, 10, -2 }, { 150515, 10, -4 }, { -167645, 10, -4 }, { -169914, 10, -4 }, { -161445, 10, -4 }, { -149685, 10, -4 }, { -155885, 10, -4 }, { -162085, 10, -4 }, { -369, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { -1, 10, 0 }, { -162, 10, -2 }, { -1, 10, 0 }, { 369, 10, -4 }, { -81, 10, -2 }, { -10369, 10, -4 }, { 1, 10, 0 }, { 162, 10, -2 }, { 1, 10, 0 }, { 167645, 10, -4 }, { 169914, 10, -4 }, { 161445, 10, -4 }, { 149685, 10, -4 }, { 155885, 10, -4 }, { 162085, 10, -4 } } } } } }, 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 { 123, 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 8 }, { 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 72 }, { 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 '00000371F07C3C000000000000000000000000000000000000000000 00000000000000000000001A00000000000F00A080020208000004000800009008000000000000 0000000100000000001200000002000005000000000188C8E08C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecan oyloxymethyl)propyl] 16-methylheptadecanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-methylheptadecanoic acid [3-(16-methyl-1-oxoheptadecoxy)-2,2-bis[(16-methyl-1-oxoheptadecoxy)methyl]pr opyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecan oyloxymethyl)propyl] 16-methylheptadecanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecan oyloxymethyl)propyl] 16-methylheptadecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecan oyloxymethyl)propyl] 16-methylheptadecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-methylheptadecanoic acid [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl ] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37 -45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58 -70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76( 81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPGFSDGXTDNTCB-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 { 324, 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 "1201.11742167" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C77H148O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1202.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(CO C(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(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 "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(CO C(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)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 { 105, 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 "1201.11742167" } }, count { heavy-atom 85, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }