PC-Compound ::= { id { id cid 61174 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 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, 41, 41, 41, 42, 42 }, aid2 { 39, 41, 40, 42, 39, 40, 7, 9, 43, 44, 8, 10, 45, 46, 11, 49, 50, 12, 47, 48, 13, 51, 52, 14, 53, 54, 15, 55, 56, 16, 57, 58, 17, 59, 60, 18, 61, 62, 19, 63, 64, 20, 65, 66, 21, 67, 68, 22, 69, 70, 23, 71, 72, 24, 73, 74, 25, 75, 76, 26, 77, 78, 27, 79, 80, 28, 81, 82, 29, 83, 84, 30, 85, 86, 31, 88, 90, 32, 87, 89, 33, 93, 94, 34, 91, 92, 35, 96, 97, 36, 95, 98, 37, 99, 100, 38, 101, 102, 39, 103, 106, 40, 104, 105, 107, 108, 109, 110, 111, 112, 42, 115, 116, 113, 114 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 175885, 10, -4 }, { 201865, 10, -4 }, { 167224, 10, -4 }, { 210526, 10, -4 }, { 89282, 10, -4 }, { 288468, 10, -4 }, { 97942, 10, -4 }, { 279808, 10, -4 }, { 80622, 10, -4 }, { 297128, 10, -4 }, { 106603, 10, -4 }, { 271147, 10, -4 }, { 71962, 10, -4 }, { 305788, 10, -4 }, { 115263, 10, -4 }, { 262487, 10, -4 }, { 63301, 10, -4 }, { 314449, 10, -4 }, { 123923, 10, -4 }, { 253827, 10, -4 }, { 54641, 10, -4 }, { 323109, 10, -4 }, { 132583, 10, -4 }, { 245167, 10, -4 }, { 45981, 10, -4 }, { 331769, 10, -4 }, { 141244, 10, -4 }, { 236506, 10, -4 }, { 3732, 10, -3 }, { 340429, 10, -4 }, { 149904, 10, -4 }, { 227846, 10, -4 }, { 2866, 10, -3 }, { 34909, 10, -3 }, { 158564, 10, -4 }, { 219186, 10, -4 }, { 2, 10, 0 }, { 35775, 10, -3 }, { 167224, 10, -4 }, { 210526, 10, -4 }, { 184545, 10, -4 }, { 193205, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 284483, 10, -4 }, { 292453, 10, -4 }, { 283793, 10, -4 }, { 275822, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 301113, 10, -4 }, { 293143, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 267162, 10, -4 }, { 275133, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 301803, 10, -4 }, { 309774, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 266472, 10, -4 }, { 258502, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 318434, 10, -4 }, { 310463, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 249842, 10, -4 }, { 257812, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 319124, 10, -4 }, { 327094, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 249152, 10, -4 }, { 241181, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 335754, 10, -4 }, { 327784, 10, -4 }, { 232521, 10, -4 }, { 145229, 10, -4 }, { 240492, 10, -4 }, { 137258, 10, -4 }, { 336444, 10, -4 }, { 344415, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 231831, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 223861, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 353075, 10, -4 }, { 345104, 10, -4 }, { 162549, 10, -4 }, { 215201, 10, -4 }, { 223171, 10, -4 }, { 154579, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 35465, 10, -3 }, { 363119, 10, -4 }, { 36085, 10, -3 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 18056, 10, -3 }, { 18853, 10, -3 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 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 { 499, 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 4 }, { 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 37 }, { 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 000000000000000000001A00000000000800A08002020800000400080000900800000000000000 00000100000001001200000002000004000002000188C8A0800000000000000000000000000000 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-octadecanoyloxyethyl octadecanoate" }, { 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 "octadecanoic acid 2-(1-oxooctadecoxy)ethyl 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-octadecanoyloxyethyl octadecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-octadecanoyloxyethyl octadecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "stearic acid 2-stearoyloxyethyl 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/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-3 1-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3 -36H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FPVVYTCTZKCSOJ-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 { 168, 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 { 594558711, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C38H74O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 59499176, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC" }, { 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 { 526, 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 { 594558711, 10, -6 } } }, count { heavy-atom 42, 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 } }