PC-Compound ::= { id { id cid 11148 }, 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 }, 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, 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, 45, 45, 46, 46, 49, 49, 49, 50, 50, 50, 51, 51, 51 }, aid2 { 43, 44, 45, 47, 46, 48, 44, 47, 48, 8, 13, 52, 53, 14, 54, 55, 11, 15, 58, 59, 12, 16, 56, 57, 17, 60, 61, 18, 62, 63, 19, 64, 65, 20, 66, 67, 21, 70, 71, 22, 68, 69, 23, 72, 73, 24, 74, 75, 25, 76, 77, 26, 78, 79, 27, 80, 81, 28, 82, 83, 29, 84, 85, 30, 86, 87, 31, 88, 89, 32, 90, 91, 33, 92, 93, 34, 94, 95, 35, 97, 98, 36, 96, 99, 37, 100, 101, 40, 102, 103, 38, 104, 105, 39, 106, 107, 41, 108, 109, 42, 110, 111, 44, 112, 113, 47, 114, 115, 48, 116, 117, 49, 118, 119, 50, 120, 121, 51, 122, 123, 45, 46, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, 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 } }, 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 }, conformers { { x { { 167224, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 175885, 10, -4 }, { 132583, 10, -4 }, { 158564, 10, -4 }, { 227846, 10, -4 }, { 236506, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 219186, 10, -4 }, { 245167, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 210526, 10, -4 }, { 253827, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 201865, 10, -4 }, { 262487, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 193205, 10, -4 }, { 271147, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 184545, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 279808, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 158564, 10, -4 }, { 175885, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 288468, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 223861, 10, -4 }, { 231831, 10, -4 }, { 240492, 10, -4 }, { 232521, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 223171, 10, -4 }, { 215201, 10, -4 }, { 241181, 10, -4 }, { 249152, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 20654, 10, -3 }, { 214511, 10, -4 }, { 257812, 10, -4 }, { 249842, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 205851, 10, -4 }, { 19788, 10, -3 }, { 258502, 10, -4 }, { 266472, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 108723, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 112708, 10, -4 }, { 18922, 10, -3 }, { 19719, 10, -3 }, { 275133, 10, -4 }, { 267162, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 18853, 10, -3 }, { 18056, 10, -3 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 275822, 10, -4 }, { 283793, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 163933, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 160685, 10, -4 }, { 16467, 10, -3 }, { 291568, 10, -4 }, { 293837, 10, -4 }, { 285368, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 86182, 10, -4 }, { 83913, 10, -4 }, { 92382, 10, -4 } }, y { { 575, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 675, 10, -2 }, { 225, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -175, 10, -2 }, { 525, 10, -2 }, { -225, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { -75, 10, -2 }, { 575, 10, -2 }, { -325, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -25, 10, -2 }, { 525, 10, -2 }, { -375, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 75, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 125, 10, -2 }, { 525, 10, -2 }, { -525, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { 225, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -625, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { -675, 10, -2 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { -31674, 10, -4 }, { -38577, 10, -4 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -53326, 10, -4 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { -46423, 10, -4 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { -46674, 10, -4 }, { -53577, 10, -4 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 4775, 10, -3 }, { 4775, 10, -3 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { -68326, 10, -4 }, { -61423, 10, -4 }, { 494, 10, -2 }, { 6225, 10, -3 }, { 6225, 10, -3 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 52131, 10, -4 }, { 606, 10, -2 }, { 62869, 10, -4 }, { 57869, 10, -4 }, { 494, 10, -2 }, { 47131, 10, -4 }, { -62131, 10, -4 }, { -706, 10, -2 }, { -72869, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 711, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 44 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3800000000000000000000000000000000000000000000 000000000000000000001A00000000000814A08002020800000400080000900800000000000000 00000100000001001200000002000005000002000188C8A0800000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-di(tetradecanoyloxy)propyl tetradecanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tetradecanoic acid 2,3-bis(1-oxotetradecoxy)propyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-di(tetradecanoyloxy)propyl tetradecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-di(tetradecanoyloxy)propyl tetradecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "myristic acid 2,3-di(tetradecanoyloxy)propyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46 )49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29 -26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DUXYWXYOBMKGIN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 187, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 72264244, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C45H86O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 72316074, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC CC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 72264244, 10, -5 } } }, count { heavy-atom 51, 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 } }