PC-Compounds ::= { { id { id cid 11147 }, 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 }, 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, 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, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 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, 51, 51, 51, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57 }, aid2 { 49, 50, 52, 56, 53, 57, 50, 52, 53, 8, 13, 58, 59, 14, 60, 61, 11, 15, 62, 63, 12, 16, 64, 65, 17, 66, 67, 18, 68, 69, 19, 70, 71, 20, 72, 73, 21, 74, 75, 22, 76, 77, 23, 78, 79, 24, 80, 81, 25, 82, 83, 26, 84, 85, 27, 86, 87, 28, 88, 89, 29, 90, 91, 30, 92, 93, 31, 94, 95, 32, 96, 97, 33, 98, 99, 34, 100, 101, 35, 102, 103, 36, 104, 105, 37, 106, 107, 38, 108, 109, 39, 110, 111, 40, 112, 113, 41, 114, 115, 42, 116, 117, 43, 118, 119, 44, 120, 121, 45, 122, 123, 46, 124, 125, 47, 126, 127, 48, 128, 129, 50, 130, 131, 51, 132, 133, 52, 134, 135, 53, 136, 137, 54, 138, 139, 55, 140, 141, 56, 57, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155 }, order { single, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { 184545, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 193205, 10, -4 }, { 149904, 10, -4 }, { 175885, 10, -4 }, { 253827, 10, -4 }, { 262487, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 245167, 10, -4 }, { 271147, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 236506, 10, -4 }, { 279808, 10, -4 }, { 106603, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 227846, 10, -4 }, { 288468, 10, -4 }, { 115263, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 219186, 10, -4 }, { 297128, 10, -4 }, { 123923, 10, -4 }, { 149904, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 210526, 10, -4 }, { 305788, 10, -4 }, { 132583, 10, -4 }, { 158564, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 201865, 10, -4 }, { 314449, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 175885, 10, -4 }, { 193205, 10, -4 }, { 323109, 10, -4 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 257812, 10, -4 }, { 249842, 10, -4 }, { 258502, 10, -4 }, { 266472, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 241181, 10, -4 }, { 249152, 10, -4 }, { 275133, 10, -4 }, { 267162, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 240492, 10, -4 }, { 232521, 10, -4 }, { 275822, 10, -4 }, { 283793, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 223861, 10, -4 }, { 231831, 10, -4 }, { 292453, 10, -4 }, { 284483, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 152024, 10, -4 }, { 15601, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 223171, 10, -4 }, { 215201, 10, -4 }, { 293143, 10, -4 }, { 301113, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 20654, 10, -3 }, { 214511, 10, -4 }, { 309774, 10, -4 }, { 301803, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 160685, 10, -4 }, { 16467, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 205851, 10, -4 }, { 19788, 10, -3 }, { 310463, 10, -4 }, { 318434, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 175885, 10, -4 }, { 326209, 10, -4 }, { 328478, 10, -4 }, { 320009, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 94842, 10, -4 }, { 92573, 10, -4 }, { 101042, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 178005, 10, -4 }, { 18199, 10, -3 } }, y { { 65, 10, -1 }, { 6, 10, 0 }, { 45, 10, -1 }, { 5, 10, 0 }, { 75, 10, -1 }, { 3, 10, 0 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { -15, 10, -1 }, { 65, 10, -1 }, { -25, 10, -1 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { -1, 10, 0 }, { 6, 10, 0 }, { -3, 10, 0 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 0, 10, 0 }, { 65, 10, -1 }, { -4, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 5, 10, -1 }, { 6, 10, 0 }, { -45, 10, -1 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 15, 10, -1 }, { 65, 10, -1 }, { -55, 10, -1 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 2, 10, 0 }, { 6, 10, 0 }, { -6, 10, 0 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 3, 10, 0 }, { 65, 10, -1 }, { -7, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 35, 10, -1 }, { 6, 10, 0 }, { -75, 10, -1 }, { 65, 10, -1 }, { 5, 10, 0 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { -75826, 10, -4 }, { -68923, 10, -4 }, { 662, 10, -2 }, { 59631, 10, -4 }, { 681, 10, -2 }, { 70369, 10, -4 }, { 65369, 10, -4 }, { 569, 10, -2 }, { 54631, 10, -4 }, { -69631, 10, -4 }, { -781, 10, -2 }, { -80369, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 44174, 10, -4 }, { 51077, 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 { 798, 10, 0 } }, { 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 50 }, { 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 '00000371F07C38000000000000000000000000000000000000000000 00000000000000000000001A00000000000814A080020208000004000800009008000000000000 0000000100000001001200000002000005000002000188C8A08000000000000000000000000000 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 "2,3-di(hexadecanoyloxy)propyl hexadecanoate" }, { 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 "hexadecanoic acid 2,3-bis(1-oxohexadecoxy)propyl 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 "2,3-di(hexadecanoyloxy)propyl hexadecanoate" }, { 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 "2,3-di(hexadecanoyloxy)propyl hexadecanoate" }, { 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 "2,3-di(hexadecanoyloxy)propyl hexadecanoate" }, { 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 "palmitic acid 2,3-di(hexadecanoyloxy)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/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40- 43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50( 53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PVNIQBQSYATKKL-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 { 219, 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 "806.73634084" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C51H98O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "807.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC CCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC CCCCCCCCCC" }, { 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 { 789, 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 "806.73634084" } }, count { heavy-atom 57, 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 } } }