PC-Compounds ::= { { id { id cid 16129878 }, 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, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 52, 53, 54, 55, 56, 57, 57, 58, 58, 59, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 72, 73, 74, 75, 76, 77, 77, 78, 78, 81, 82, 85, 86, 88, 89, 90, 91, 92, 92, 93, 93, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 105, 105, 106, 107, 108, 109, 110, 111, 112, 112, 113, 113, 116, 117, 120, 121 }, aid2 { 50, 51, 47, 53, 48, 54, 49, 55, 51, 56, 52, 60, 53, 54, 55, 56, 60, 71, 88, 72, 89, 75, 90, 73, 140, 74, 141, 76, 142, 81, 91, 79, 143, 80, 144, 82, 145, 83, 146, 84, 147, 85, 94, 86, 148, 87, 149, 88, 89, 90, 91, 94, 106, 160, 107, 161, 108, 162, 109, 163, 110, 164, 111, 165, 114, 166, 115, 167, 116, 168, 117, 169, 118, 170, 119, 171, 120, 172, 121, 173, 122, 174, 48, 49, 123, 50, 124, 51, 125, 52, 126, 127, 128, 129, 57, 58, 59, 61, 63, 65, 64, 66, 67, 68, 62, 69, 70, 77, 78, 71, 130, 72, 131, 73, 132, 74, 133, 75, 134, 76, 135, 81, 136, 82, 137, 79, 80, 79, 80, 83, 83, 85, 138, 86, 139, 84, 84, 87, 87, 92, 93, 95, 96, 98, 99, 100, 101, 97, 102, 103, 104, 105, 112, 113, 107, 150, 106, 151, 109, 152, 108, 153, 111, 154, 110, 155, 117, 156, 116, 157, 114, 114, 115, 115, 118, 118, 121, 158, 120, 159, 119, 119, 122, 122 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, double, 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, double, single, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, double, single, double } }, stereo { tetrahedral { center 47, above 2, top 48, bottom 49, below 123, parity any, type tetrahedral }, tetrahedral { center 48, above 3, top 47, bottom 50, below 124, parity any, type tetrahedral }, tetrahedral { center 49, above 4, top 47, bottom 51, below 125, parity any, type tetrahedral }, tetrahedral { center 50, above 1, top 48, bottom 52, below 126, parity any, type tetrahedral }, tetrahedral { center 51, above 1, top 5, bottom 49, below 127, parity any, type tetrahedral } }, 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, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174 }, conformers { { x { { 129292, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 155273, 10, -4 }, { 137953, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 172594, 10, -4 }, { 137953, 10, -4 }, { 85991, 10, -4 }, { 189914, 10, -4 }, { 181254, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 163933, 10, -4 }, { 189914, 10, -4 }, { 181254, 10, -4 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 189914, 10, -4 }, { 189914, 10, -4 }, { 111972, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 198574, 10, -4 }, { 163933, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 224555, 10, -4 }, { 207235, 10, -4 }, { 181254, 10, -4 }, { 224555, 10, -4 }, { 155273, 10, -4 }, { 137953, 10, -4 }, { 155273, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 155273, 10, -4 }, { 146613, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 163933, 10, -4 }, { 103312, 10, -4 }, { 155273, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 163933, 10, -4 }, { 172594, 10, -4 }, { 163933, 10, -4 }, { 155273, 10, -4 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 129292, 10, -4 }, { 85991, 10, -4 }, { 172594, 10, -4 }, { 181254, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 172594, 10, -4 }, { 163933, 10, -4 }, { 181254, 10, -4 }, { 172594, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 181254, 10, -4 }, { 189914, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 181254, 10, -4 }, { 198574, 10, -4 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 172594, 10, -4 }, { 189914, 10, -4 }, { 198574, 10, -4 }, { 207235, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 189914, 10, -4 }, { 172594, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 215895, 10, -4 }, { 207235, 10, -4 }, { 181254, 10, -4 }, { 215895, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 137953, 10, -4 }, { 120632, 10, -4 }, { 143322, 10, -4 }, { 105866, 10, -4 }, { 109851, 10, -4 }, { 106603, 10, -4 }, { 85991, 10, -4 }, { 134662, 10, -4 }, { 100021, 10, -4 }, { 158564, 10, -4 }, { 172594, 10, -4 }, { 163933, 10, -4 }, { 149904, 10, -4 }, { 117341, 10, -4 }, { 89282, 10, -4 }, { 143322, 10, -4 }, { 80622, 10, -4 }, { 195284, 10, -4 }, { 126002, 10, -4 }, { 68671, 10, -4 }, { 158564, 10, -4 }, { 195284, 10, -4 }, { 181254, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 100021, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 167224, 10, -4 }, { 195284, 10, -4 }, { 193205, 10, -4 }, { 207235, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 3732, 10, -3 }, { 25369, 10, -4 }, { 203944, 10, -4 }, { 163933, 10, -4 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 224555, 10, -4 }, { 212604, 10, -4 }, { 186623, 10, -4 }, { 229925, 10, -4 }, { 160643, 10, -4 }, { 132583, 10, -4 }, { 155273, 10, -4 } }, y { { 1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { -55, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -55, 10, -1 }, { -35, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -65, 10, -1 }, { -25, 10, -1 }, { 5, 10, 0 }, { -25, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { -7, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { 7, 10, 0 }, { -65, 10, -1 }, { -95, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -7, 10, 0 }, { -7, 10, 0 }, { -85, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -8, 10, 0 }, { 5, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 85, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -4, 10, 0 }, { -5, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -5, 10, 0 }, { -1, 10, 0 }, { -5, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { -55, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -65, 10, -1 }, { -1, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -7, 10, 0 }, { -5, 10, -1 }, { 65, 10, -1 }, { -5, 10, 0 }, { 2, 10, 0 }, { 7, 10, 0 }, { -8, 10, 0 }, { -65, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -7, 10, 0 }, { -85, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { 8, 10, 0 }, { 65, 10, -1 }, { -8, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -7, 10, 0 }, { 1, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 8, 10, 0 }, { -131, 10, -2 }, { -19, 10, -2 }, { -112, 10, -2 }, { 112, 10, -2 }, { 19, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { -369, 10, -2 }, { 12, 10, -2 }, { -369, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 12, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { -519, 10, -2 }, { -381, 10, -2 }, { -81, 10, -2 }, { -681, 10, -2 }, { -312, 10, -2 }, { 531, 10, -2 }, { -219, 10, -2 }, { 462, 10, -2 }, { 519, 10, -2 }, { 681, 10, -2 }, { -831, 10, -2 }, { -588, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -519, 10, -2 }, { -519, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 831, 10, -2 }, { 588, 10, -2 }, { -681, 10, -2 }, { -981, 10, -2 }, { 231, 10, -2 }, { -162, 10, -2 }, { -669, 10, -2 }, { -762, 10, -2 }, { -912, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { -81, 10, -2 }, { -831, 10, -2 }, { 81, 10, -2 }, { 681, 10, -2 }, { 981, 10, -2 }, { 912, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 47, 48, 49, 50, 51, 57, 57, 58, 58, 59, 59, 61, 61, 62, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 81, 82, 85, 86, 92, 92, 93, 93, 95, 95, 96, 96, 97, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 116, 117, 120, 121 }, aid2 { 2, 3, 4, 52, 5, 63, 65, 64, 66, 67, 68, 69, 70, 77, 78, 71, 72, 73, 74, 75, 76, 81, 82, 79, 80, 79, 80, 83, 83, 85, 86, 84, 84, 87, 87, 98, 99, 100, 101, 102, 103, 104, 105, 112, 113, 107, 106, 109, 108, 111, 110, 117, 116, 114, 114, 115, 115, 118, 118, 121, 120, 119, 119, 122, 122 } } } } } }, 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 { 357, 10, 1 } }, { 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 46 }, { 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 25 }, { 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 31 }, { 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 '00000371F07C3E000000000000000000000000000000000000003460 C1830000000000015400001A00000800000C14B09803300E80000600880220D208000208002420 000088010688C81D273286351AA27B23A5C0150FB987CAEC3CCE20000108000040004000021000 008000000000000000'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-dihydroxy-5-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4, 5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]pheny l] 3,4,5-trihydroxybenzoate" }, { 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 "3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[oxo-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-[oxo-(3,4,5-trihydr oxyphenyl)methoxy]phenyl]-oxomethoxy]-2-oxanyl]methoxy]methyl]phenyl] 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-dihydroxy-5-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4, 5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate" }, { 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-dihydroxy-5-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4, 5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate" }, { 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-bis(oxidanyl)-5-[[3,4,5,6-tetrakis[[3,4-bis(oxidanyl) -5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-phenyl]carbonyloxy]oxan-2-yl]methox ycarbonyl]phenyl] 3,4,5-tris(oxidanyl)benzoate" }, { 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 "3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[[3,4,5,6-tetrakis[(3-galloyloxy-4,5-dihydroxy-benzoyl)oxy]t etrahydropyran-2-yl]methoxycarbonyl]phenyl] 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/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113 -47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)4 8(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99 )49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61( 100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15 -46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65, 76-101H,21H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LRBQNJMCXXYXIU-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 { 62, 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 "1700.1729741" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C76H52O46" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1701.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C( C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6) OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O )O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C( C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6) OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O )O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O" }, { 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 { 778, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1700.1729741" } }, count { heavy-atom 122, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }