PC-Compounds ::= { { id { id cid 79042 }, 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 }, 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, 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, 10, 10, 10, 10, 11, 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, 30, 30, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 43, 44, 44, 44, 44, 45, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 56, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63 }, aid2 { 26, 31, 29, 32, 30, 33, 31, 32, 33, 8, 9, 64, 65, 16, 66, 67, 17, 68, 69, 12, 14, 70, 71, 13, 15, 72, 73, 18, 74, 75, 19, 76, 77, 20, 78, 79, 21, 80, 81, 22, 82, 83, 25, 84, 85, 23, 86, 87, 24, 88, 89, 27, 90, 91, 28, 92, 93, 31, 94, 95, 32, 96, 97, 33, 98, 99, 34, 100, 101, 29, 30, 102, 35, 103, 104, 36, 105, 106, 107, 108, 109, 110, 37, 111, 38, 112, 39, 113, 40, 114, 41, 115, 42, 116, 47, 117, 118, 50, 119, 120, 51, 121, 122, 46, 52, 123, 124, 48, 53, 125, 126, 49, 54, 127, 128, 55, 129, 130, 55, 131, 56, 132, 133, 57, 134, 135, 56, 136, 57, 137, 58, 138, 139, 59, 140, 141, 60, 142, 143, 144, 145, 146, 61, 147, 148, 62, 149, 150, 63, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161 }, 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, double, single, double, single, 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, double, single, single, single, single, single, single, single, double, single, 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 } }, stereo { planar { left 34, ltop 25, lbottom 111, right 37, rtop 40, rbottom 114, parity any, type planar }, planar { left 35, ltop 27, lbottom 112, right 38, rtop 41, rbottom 115, parity any, type planar }, planar { left 36, ltop 28, lbottom 113, right 39, rtop 42, rbottom 116, parity any, type planar }, planar { left 47, ltop 40, lbottom 131, right 55, rtop 46, rbottom 144, parity any, type planar }, planar { left 50, ltop 41, lbottom 136, right 56, rtop 48, rbottom 145, parity any, type planar }, planar { left 51, ltop 42, lbottom 137, right 57, rtop 49, rbottom 146, parity any, 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, 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 }, conformers { { x { { 201865, 10, -4 }, { 175885, 10, -4 }, { 184545, 10, -4 }, { 210526, 10, -4 }, { 167224, 10, -4 }, { 193205, 10, -4 }, { 245167, 10, -4 }, { 236506, 10, -4 }, { 253827, 10, -4 }, { 132583, 10, -4 }, { 167224, 10, -4 }, { 141244, 10, -4 }, { 167224, 10, -4 }, { 123923, 10, -4 }, { 158564, 10, -4 }, { 227846, 10, -4 }, { 262487, 10, -4 }, { 149904, 10, -4 }, { 175885, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 }, { 219186, 10, -4 }, { 158564, 10, -4 }, { 175885, 10, -4 }, { 271147, 10, -4 }, { 193205, 10, -4 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 184545, 10, -4 }, { 193205, 10, -4 }, { 210526, 10, -4 }, { 167224, 10, -4 }, { 184545, 10, -4 }, { 279808, 10, -4 }, { 97942, 10, -4 }, { 149904, 10, -4 }, { 288468, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 297128, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 331769, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 323109, 10, -4 }, { 305788, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 340429, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 314449, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 34909, 10, -3 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 35775, 10, -3 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 241181, 10, -4 }, { 249152, 10, -4 }, { 240492, 10, -4 }, { 232521, 10, -4 }, { 257812, 10, -4 }, { 249842, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 169345, 10, -4 }, { 17333, 10, -3 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 165104, 10, -4 }, { 161119, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 223861, 10, -4 }, { 231831, 10, -4 }, { 258502, 10, -4 }, { 266472, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 178005, 10, -4 }, { 18199, 10, -3 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 160685, 10, -4 }, { 16467, 10, -3 }, { 223171, 10, -4 }, { 215201, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 173764, 10, -4 }, { 169779, 10, -4 }, { 275133, 10, -4 }, { 267162, 10, -4 }, { 198574, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 18853, 10, -3 }, { 18056, 10, -3 }, { 195326, 10, -4 }, { 199311, 10, -4 }, { 279808, 10, -4 }, { 97942, 10, -4 }, { 155273, 10, -4 }, { 288468, 10, -4 }, { 89282, 10, -4 }, { 135874, 10, -4 }, { 293143, 10, -4 }, { 301113, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 327784, 10, -4 }, { 335754, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 327094, 10, -4 }, { 319124, 10, -4 }, { 305788, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 71962, 10, -4 }, { 127214, 10, -4 }, { 344415, 10, -4 }, { 336444, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 314449, 10, -4 }, { 63301, 10, -4 }, { 137953, 10, -4 }, { 345104, 10, -4 }, { 353075, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 36085, 10, -3 }, { 363119, 10, -4 }, { 35465, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 103503, 10, -4 }, { 101233, 10, -4 }, { 109703, 10, -4 } }, y { { 725, 10, -2 }, { 675, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 825, 10, -2 }, { 375, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { 725, 10, -2 }, { 725, 10, -2 }, { 125, 10, -2 }, { 675, 10, -2 }, { 225, 10, -2 }, { 675, 10, -2 }, { 75, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { 275, 10, -2 }, { 725, 10, -2 }, { -25, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { 375, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { -75, 10, -2 }, { 725, 10, -2 }, { 575, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { 425, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { -175, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { -225, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { -325, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { -625, 10, -2 }, { 725, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { -525, 10, -2 }, { 675, 10, -2 }, { -375, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { -475, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { -775, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { -825, 10, -2 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 644, 10, -2 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 51674, 10, -4 }, { 58577, 10, -4 }, { 613, 10, -2 }, { 787, 10, -2 }, { -206, 10, -2 }, { 787, 10, -2 }, { 613, 10, -2 }, { -194, 10, -2 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { -68326, 10, -4 }, { -61423, 10, -4 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 787, 10, -2 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { -46674, 10, -4 }, { -53577, 10, -4 }, { 613, 10, -2 }, { -344, 10, -2 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { -61674, 10, -4 }, { -68577, 10, -4 }, { 613, 10, -2 }, { 787, 10, -2 }, { -506, 10, -2 }, { 6275, 10, -3 }, { 6275, 10, -3 }, { 7725, 10, -3 }, { 7725, 10, -3 }, { -83326, 10, -4 }, { -76423, 10, -4 }, { 67131, 10, -4 }, { 756, 10, -2 }, { 77869, 10, -4 }, { 72869, 10, -4 }, { 644, 10, -2 }, { 62131, 10, -4 }, { -77131, 10, -4 }, { -856, 10, -2 }, { -87869, 10, -4 } }, style { annotation { crossed, crossed, crossed, crossed, crossed, crossed }, aid1 { 34, 35, 36, 47, 50, 51 }, aid2 { 37, 38, 39, 55, 56, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 113, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 50 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C38000000000000000000000000000000000000000000 00000000000000000000001A00000000000814A08002020800000400880020D208000000002000 000808010000080100120001000200000580000A000388C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-di(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octadeca-9,12-dienoic acid 2,3-bis(1-oxooctadeca-9,12-dienoxy)propyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-di(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-di(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-di(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octadeca-9,12-dienoic acid 2,3-di(octadeca-9,12-dienoyloxy)propyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40- 43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6 -3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54 H,4-15,22-24,31-53H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HBOQXIRUPVQLKX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 203, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "878.73634084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C57H98O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "879.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC( =O)CCCCCCCC=CCC=CCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC( =O)CCCCCCCC=CCC=CCCCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "878.73634084" } }, count { heavy-atom 63, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 0, bond-chiral-undef 6, isotope-atom 0, covalent-unit 1, tautomers -1 } } }