PC-Compounds ::= { { id { id cid 1154 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 29, 30, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 43, 44, 45, 45, 45, 45, 46, 46, 46, 47, 47, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 61, 61, 62, 62, 62, 63, 63, 63 }, aid2 { 6, 74, 8, 75, 10, 21, 11, 22, 6, 7, 9, 10, 64, 8, 12, 11, 65, 13, 66, 67, 11, 68, 69, 70, 14, 71, 15, 17, 16, 72, 73, 18, 76, 77, 78, 79, 80, 19, 81, 20, 27, 23, 82, 83, 84, 85, 86, 87, 88, 89, 26, 90, 91, 25, 28, 92, 93, 26, 46, 94, 97, 98, 99, 37, 95, 96, 31, 32, 100, 101, 34, 36, 102, 103, 42, 104, 105, 37, 50, 35, 39, 106, 107, 43, 108, 109, 44, 110, 111, 42, 51, 112, 40, 41, 113, 114, 43, 52, 44, 53, 48, 115, 116, 117, 118, 119, 47, 49, 120, 121, 122, 123, 124, 48, 57, 125, 54, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 55, 140, 56, 59, 58, 141, 142, 143, 144, 145, 60, 146, 147, 148, 149, 150, 61, 151, 62, 63, 152, 153, 154, 155, 156, 157 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 10, below 64, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 11, below 65, parity any, type tetrahedral }, planar { left 13, ltop 9, lbottom 71, right 14, rtop 15, rbottom 17, parity any, type planar }, planar { left 18, ltop 16, lbottom 81, right 19, rtop 20, rbottom 27, parity any, type planar }, planar { left 25, ltop 24, lbottom 46, right 26, rtop 23, rbottom 94, parity any, type planar }, planar { left 32, ltop 29, lbottom 50, right 37, rtop 28, rbottom 112, parity any, type planar }, planar { left 36, ltop 30, lbottom 51, right 42, rtop 31, rbottom 117, parity any, type planar }, planar { left 39, ltop 33, lbottom 52, right 43, rtop 34, rbottom 118, parity any, type planar }, planar { left 40, ltop 38, lbottom 53, right 44, rtop 35, rbottom 119, parity any, type planar }, planar { left 47, ltop 45, lbottom 57, right 48, rtop 41, rbottom 125, parity any, type planar }, planar { left 54, ltop 49, lbottom 140, right 55, rtop 56, rbottom 59, 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 }, conformers { { x { { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 146613, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 163933, 10, -4 }, { 137953, 10, -4 }, { 155273, 10, -4 }, { 163933, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 155273, 10, -4 }, { 181254, 10, -4 }, { 77331, 10, -4 }, { 172594, 10, -4 }, { 172594, 10, -4 }, { 181254, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 189914, 10, -4 }, { 189914, 10, -4 }, { 198574, 10, -4 }, { 163933, 10, -4 }, { 198574, 10, -4 }, { 181254, 10, -4 }, { 207235, 10, -4 }, { 207235, 10, -4 }, { 215895, 10, -4 }, { 198574, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 5672, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 2, 10, 0 }, { 6538, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 7404, 10, -3 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 19169, 10, -4 }, { 25369, 10, -4 }, { 31569, 10, -4 }, { 4825, 10, -3 }, { 5672, 10, -3 }, { 5445, 10, -3 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 9136, 10, -3 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 5691, 10, -3 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 131413, 10, -4 }, { 135398, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 148733, 10, -4 }, { 152719, 10, -4 }, { 127172, 10, -4 }, { 123187, 10, -4 }, { 144492, 10, -4 }, { 140507, 10, -4 }, { 108681, 10, -4 }, { 166054, 10, -4 }, { 170039, 10, -4 }, { 161813, 10, -4 }, { 157828, 10, -4 }, { 126002, 10, -4 }, { 143322, 10, -4 }, { 160643, 10, -4 }, { 183374, 10, -4 }, { 18736, 10, -3 }, { 80431, 10, -4 }, { 71962, 10, -4 }, { 74231, 10, -4 }, { 177963, 10, -4 }, { 179133, 10, -4 }, { 175148, 10, -4 }, { 97751, 10, -4 }, { 89282, 10, -4 }, { 91551, 10, -4 }, { 115072, 10, -4 }, { 106603, 10, -4 }, { 108872, 10, -4 }, { 132392, 10, -4 }, { 123923, 10, -4 }, { 126192, 10, -4 }, { 149713, 10, -4 }, { 141244, 10, -4 }, { 143513, 10, -4 }, { 195284, 10, -4 }, { 200695, 10, -4 }, { 20468, 10, -3 }, { 167033, 10, -4 }, { 158564, 10, -4 }, { 160833, 10, -4 }, { 196454, 10, -4 }, { 192469, 10, -4 }, { 184354, 10, -4 }, { 175885, 10, -4 }, { 178154, 10, -4 }, { 212604, 10, -4 }, { 218995, 10, -4 }, { 221264, 10, -4 }, { 212795, 10, -4 }, { 201674, 10, -4 }, { 193205, 10, -4 }, { 195474, 10, -4 } }, y { { -1325, 10, -2 }, { -1525, 10, -2 }, { -1525, 10, -2 }, { -1625, 10, -2 }, { -1325, 10, -2 }, { -1375, 10, -2 }, { -1375, 10, -2 }, { -1475, 10, -2 }, { -1225, 10, -2 }, { -1475, 10, -2 }, { -1525, 10, -2 }, { -1325, 10, -2 }, { -1175, 10, -2 }, { -1075, 10, -2 }, { -1025, 10, -2 }, { -925, 10, -2 }, { -1025, 10, -2 }, { -875, 10, -2 }, { -775, 10, -2 }, { -725, 10, -2 }, { -1625, 10, -2 }, { -1675, 10, -2 }, { -625, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -725, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 775, 10, -2 }, { 425, 10, -2 }, { 725, 10, -2 }, { 875, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 625, 10, -2 }, { 1075, 10, -2 }, { -425, 10, -2 }, { 1025, 10, -2 }, { 925, 10, -2 }, { 1175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 475, 10, -2 }, { 775, 10, -2 }, { 1225, 10, -2 }, { 1325, 10, -2 }, { 1375, 10, -2 }, { 1075, 10, -2 }, { 1475, 10, -2 }, { 1375, 10, -2 }, { 1525, 10, -2 }, { 1625, 10, -2 }, { 1675, 10, -2 }, { 1675, 10, -2 }, { -1313, 10, -2 }, { -1537, 10, -2 }, { -116674, 10, -4 }, { -123577, 10, -4 }, { -137869, 10, -4 }, { -1294, 10, -2 }, { -127131, 10, -4 }, { -1206, 10, -2 }, { -108326, 10, -4 }, { -101423, 10, -4 }, { -1356, 10, -2 }, { -1494, 10, -2 }, { -86674, 10, -4 }, { -93577, 10, -4 }, { -97131, 10, -4 }, { -994, 10, -2 }, { -107869, 10, -4 }, { -906, 10, -2 }, { -78326, 10, -4 }, { -71423, 10, -4 }, { -1625, 10, -2 }, { -1687, 10, -2 }, { -1625, 10, -2 }, { -172869, 10, -4 }, { -1706, 10, -2 }, { -162131, 10, -4 }, { -56674, 10, -4 }, { -63577, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -606, 10, -2 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -67131, 10, -4 }, { -694, 10, -2 }, { -77869, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 63326, 10, -4 }, { 56423, 10, -4 }, { -306, 10, -2 }, { 71674, 10, -4 }, { 78577, 10, -4 }, { 93326, 10, -4 }, { 86423, 10, -4 }, { -6, 10, -2 }, { 294, 10, -2 }, { 594, 10, -2 }, { 101674, 10, -4 }, { 108577, 10, -4 }, { -37131, 10, -4 }, { -394, 10, -2 }, { -47869, 10, -4 }, { 894, 10, -2 }, { 123326, 10, -4 }, { 116423, 10, -4 }, { -7131, 10, -4 }, { -94, 10, -2 }, { -17869, 10, -4 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { 52869, 10, -4 }, { 506, 10, -2 }, { 42131, 10, -4 }, { 82869, 10, -4 }, { 806, 10, -2 }, { 72131, 10, -4 }, { 1194, 10, -2 }, { 131674, 10, -4 }, { 138577, 10, -4 }, { 112869, 10, -4 }, { 1106, 10, -2 }, { 102131, 10, -4 }, { 153326, 10, -4 }, { 146423, 10, -4 }, { 142869, 10, -4 }, { 1406, 10, -2 }, { 132131, 10, -4 }, { 1494, 10, -2 }, { 162131, 10, -4 }, { 1706, 10, -2 }, { 172869, 10, -4 }, { 172869, 10, -4 }, { 1706, 10, -2 }, { 162131, 10, -4 } }, style { annotation { wavy, wavy, crossed, crossed, crossed, crossed, crossed, crossed, crossed, crossed, crossed }, aid1 { 6, 8, 13, 18, 25, 32, 36, 39, 40, 47, 54 }, aid2 { 1, 2, 14, 19, 26, 37, 42, 43, 44, 48, 55 } } } } } }, 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 { 175, 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 4 }, { 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 2 }, { 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 31 }, { 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 '00000371F07C38000000000000000000000000000000000000002000 00000000000000000000001A00000800000C14A080020200000006008002204200000008002020 0000080000000801140200010000500004C0000B10028000000000000000000000000000000000 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-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10 ,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4 -diol" }, { 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 "2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10 ,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4- diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10 ,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4- diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10 ,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4- diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10 ,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4 -diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10 ,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4 -diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C59H94O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-1 7-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52( 10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30 ,32,34,36,38,40,42,56-57,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GNZHTGOWPPDWPN-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 { 174, 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 "866.71521148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C59H94O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "867.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(C(=C(C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(C(=C(C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" }, { 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 { 589, 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 "866.71521148" } }, count { heavy-atom 63, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 9, bond-chiral-def 0, bond-chiral-undef 9, isotope-atom 0, covalent-unit 1, tautomers -1 } } }