PC-Compounds ::= { { id { id cid 16149238 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 42, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96 }, aid2 { 43, 81, 44, 82, 45, 83, 46, 84, 43, 44, 45, 46, 85, 89, 86, 90, 87, 91, 88, 92, 93, 94, 95, 96, 17, 19, 21, 25, 18, 20, 22, 26, 19, 23, 29, 20, 24, 30, 43, 44, 45, 46, 22, 27, 28, 28, 33, 27, 34, 31, 35, 32, 36, 31, 32, 37, 39, 38, 40, 41, 42, 37, 48, 38, 47, 39, 49, 40, 50, 55, 56, 51, 52, 47, 53, 48, 54, 57, 58, 53, 59, 54, 60, 59, 61, 60, 62, 63, 64, 61, 66, 62, 65, 63, 65, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74, 71, 75, 72, 76, 74, 75, 73, 76, 77, 78, 77, 78, 79, 80, 79, 80, 80, 85, 97, 98, 86, 99, 100, 88, 101, 102, 87, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 93, 113, 114, 95, 115, 116, 94, 117, 118, 96, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128 }, order { single, single, single, single, single, single, single, single, 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, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 17, top 19, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 18, top 20, bottom 22, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 19, bottom 23, below 29, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 20, bottom 24, below 30, 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 }, conformers { { x { { 111943, 10, -4 }, { 89698, 10, -4 }, { 40683, 10, -4 }, { 62929, 10, -4 }, { 106985, 10, -4 }, { 102966, 10, -4 }, { 45642, 10, -4 }, { 4966, 10, -3 }, { 124831, 10, -4 }, { 66481, 10, -4 }, { 86146, 10, -4 }, { 27795, 10, -4 }, { 113451, 10, -4 }, { 39175, 10, -4 }, { 84953, 10, -4 }, { 67353, 10, -4 }, { 94014, 10, -4 }, { 58693, 10, -4 }, { 93936, 10, -4 }, { 5869, 10, -3 }, { 76013, 10, -4 }, { 76013, 10, -4 }, { 94014, 10, -4 }, { 58693, 10, -4 }, { 80941, 10, -4 }, { 67514, 10, -4 }, { 67353, 10, -4 }, { 84953, 10, -4 }, { 101375, 10, -4 }, { 49593, 10, -4 }, { 71004, 10, -4 }, { 77394, 10, -4 }, { 99373, 10, -4 }, { 51779, 10, -4 }, { 88989, 10, -4 }, { 58533, 10, -4 }, { 10701, 10, -3 }, { 4501, 10, -3 }, { 98931, 10, -4 }, { 49513, 10, -4 }, { 63083, 10, -4 }, { 8609, 10, -3 }, { 103446, 10, -4 }, { 93212, 10, -4 }, { 49181, 10, -4 }, { 59415, 10, -4 }, { 53881, 10, -4 }, { 95854, 10, -4 }, { 84659, 10, -4 }, { 61306, 10, -4 }, { 108954, 10, -4 }, { 39191, 10, -4 }, { 74683, 10, -4 }, { 71349, 10, -4 }, { 114128, 10, -4 }, { 35836, 10, -4 }, { 44719, 10, -4 }, { 10487, 10, -3 }, { 106767, 10, -4 }, { 40896, 10, -4 }, { 114886, 10, -4 }, { 33352, 10, -4 }, { 64872, 10, -4 }, { 81586, 10, -4 }, { 36435, 10, -4 }, { 113801, 10, -4 }, { 101612, 10, -4 }, { 44161, 10, -4 }, { 123936, 10, -4 }, { 24249, 10, -4 }, { 92712, 10, -4 }, { 52657, 10, -4 }, { 32603, 10, -4 }, { 114567, 10, -4 }, { 124792, 10, -4 }, { 23127, 10, -4 }, { 45713, 10, -4 }, { 101353, 10, -4 }, { 2, 10, 0 }, { 32737, 10, -4 }, { 118695, 10, -4 }, { 83697, 10, -4 }, { 33931, 10, -4 }, { 68929, 10, -4 }, { 123118, 10, -4 }, { 75729, 10, -4 }, { 76897, 10, -4 }, { 29508, 10, -4 }, { 123685, 10, -4 }, { 5675, 10, -3 }, { 95876, 10, -4 }, { 28941, 10, -4 }, { 119779, 10, -4 }, { 105247, 10, -4 }, { 47379, 10, -4 }, { 32847, 10, -4 }, { 124888, 10, -4 }, { 113646, 10, -4 }, { 89721, 10, -4 }, { 7943, 10, -3 }, { 27738, 10, -4 }, { 3898, 10, -3 }, { 62905, 10, -4 }, { 73196, 10, -4 }, { 129128, 10, -4 }, { 117242, 10, -4 }, { 81066, 10, -4 }, { 72954, 10, -4 }, { 7156, 10, -3 }, { 79673, 10, -4 }, { 23498, 10, -4 }, { 35385, 10, -4 }, { 127831, 10, -4 }, { 117702, 10, -4 }, { 59431, 10, -4 }, { 57528, 10, -4 }, { 93195, 10, -4 }, { 95098, 10, -4 }, { 24795, 10, -4 }, { 34924, 10, -4 }, { 122407, 10, -4 }, { 114527, 10, -4 }, { 104308, 10, -4 }, { 102716, 10, -4 }, { 48319, 10, -4 }, { 4991, 10, -3 }, { 30219, 10, -4 }, { 38099, 10, -4 } }, y { { 8503, 10, -4 }, { 34098, 10, -4 }, { -8503, 10, -4 }, { -34098, 10, -4 }, { 226, 10, -2 }, { 27223, 10, -4 }, { -226, 10, -2 }, { -27223, 10, -4 }, { -16756, 10, -4 }, { 50379, 10, -4 }, { -50379, 10, -4 }, { 16756, 10, -4 }, { -4273, 10, -3 }, { 4273, 10, -3 }, { 10034, 10, -4 }, { -10312, 10, -4 }, { 4896, 10, -4 }, { -5312, 10, -4 }, { 15317, 10, -4 }, { -15317, 10, -4 }, { 4688, 10, -4 }, { -5312, 10, -4 }, { -552, 10, -3 }, { 4688, 10, -4 }, { 19127, 10, -4 }, { -20727, 10, -4 }, { 9688, 10, -4 }, { -10659, 10, -4 }, { 12348, 10, -4 }, { -10381, 10, -4 }, { 18931, 10, -4 }, { -21799, 10, -4 }, { -1433, 10, -3 }, { 11682, 10, -4 }, { 25831, 10, -4 }, { -26005, 10, -4 }, { -7247, 10, -4 }, { 4394, 10, -4 }, { 22533, 10, -4 }, { -20797, 10, -4 }, { 2476, 10, -3 }, { -2734, 10, -3 }, { 13247, 10, -4 }, { 25022, 10, -4 }, { -13247, 10, -4 }, { -25022, 10, -4 }, { 2129, 10, -3 }, { -24022, 10, -4 }, { 34914, 10, -4 }, { -36106, 10, -4 }, { 19504, 10, -4 }, { -19326, 10, -4 }, { 3623, 10, -3 }, { -39082, 10, -4 }, { 433, 10, -4 }, { -562, 10, -4 }, { 25218, 10, -4 }, { -28698, 10, -4 }, { 29817, 10, -4 }, { -29671, 10, -4 }, { 10876, 10, -4 }, { -10688, 10, -4 }, { 36348, 10, -4 }, { -38094, 10, -4 }, { 19673, 10, -4 }, { -23861, 10, -4 }, { 38393, 10, -4 }, { -39564, 10, -4 }, { 15979, 10, -4 }, { -15504, 10, -4 }, { 42967, 10, -4 }, { -45593, 10, -4 }, { 9969, 10, -4 }, { -12297, 10, -4 }, { 26333, 10, -4 }, { -25742, 10, -4 }, { 36436, 10, -4 }, { -39259, 10, -4 }, { -58, 10, -2 }, { -32701, 10, -4 }, { 1493, 10, -4 }, { 4176, 10, -3 }, { -1493, 10, -4 }, { -4176, 10, -3 }, { -7176, 10, -4 }, { 47348, 10, -4 }, { -47348, 10, -4 }, { 7176, 10, -4 }, { -26421, 10, -4 }, { 50591, 10, -4 }, { -50591, 10, -4 }, { 26421, 10, -4 }, { -35335, 10, -4 }, { -47966, 10, -4 }, { 47966, 10, -4 }, { 35335, 10, -4 }, { 1781, 10, -4 }, { -2105, 10, -4 }, { 43228, 10, -4 }, { 37262, 10, -4 }, { -1781, 10, -4 }, { 2105, 10, -4 }, { -43228, 10, -4 }, { -37262, 10, -4 }, { -87, 10, -2 }, { -9152, 10, -4 }, { 50504, 10, -4 }, { 41804, 10, -4 }, { -50504, 10, -4 }, { -41804, 10, -4 }, { 87, 10, -2 }, { 9152, 10, -4 }, { -31031, 10, -4 }, { -24794, 10, -4 }, { 56182, 10, -4 }, { 4444, 10, -3 }, { -56182, 10, -4 }, { -4444, 10, -3 }, { 31031, 10, -4 }, { 24794, 10, -4 }, { -40951, 10, -4 }, { -3204, 10, -3 }, { -54094, 10, -4 }, { -42306, 10, -4 }, { 54094, 10, -4 }, { 42306, 10, -4 }, { 40951, 10, -4 }, { 3204, 10, -3 } }, style { annotation { 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 17, 18, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 42, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, aid2 { 25, 26, 29, 30, 22, 27, 28, 28, 33, 27, 34, 31, 35, 32, 36, 31, 32, 37, 39, 38, 40, 41, 42, 37, 48, 38, 47, 39, 49, 40, 50, 55, 56, 51, 52, 47, 53, 48, 54, 57, 58, 53, 59, 54, 60, 59, 61, 60, 62, 63, 64, 61, 66, 62, 65, 63, 65, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74, 71, 75, 72, 76, 74, 75, 73, 76, 77, 78, 77, 78, 79, 80, 79, 80, 80 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 616, 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 "2021.05.07" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 "2021.05.07" }, value binary '00000371F07C3C000000000000000000000018300001020408102040 81020408000000000000001A00000000000E00A08002000800000400880200D008000000002000 0000080100000809001608000002000005A0000A800388C8E08F80000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C82H32O14/c83-73-81-74(84)95-15-11-91-7-3-88-4-8- 92-12-16-96-76(86)82(75(85)94-14-10-90-6-2-87-1-5-89-9-13-93-73)78-66-54-46-38 -30-22-17-18-20-23-27-21(18)29-25-19(17)24-28(22)40(46)48-42-31(24)35-33(25)43 -37(29)45-39(27)47-41-32(23)36-34(26(20)30)44(38)58(66)60-50(36)51(41)61-64(70 (60)78)71-72-63-62(68(56(48)54)80(72,78)82)52(42)49(35)59-57(43)65-53(45)55(47 )67(61)79(71,81)77(65,81)69(59)63/h1-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBSHDGUUZIMLES-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 121, 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 "1240.17920569" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C82H32O14" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1241.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCOC(=O)C23C(=O)OCCOCCOCCOCCOC(=O)C4(C(=O)OCCOCCO1)C56 C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C 5=C9C1=C6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%1 3)C%12=C1%11" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCOC(=O)C23C(=O)OCCOCCOCCOCCOC(=O)C4(C(=O)OCCOCCO1)C56 C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C 5=C9C1=C6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%1 3)C%12=C1%11" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 161, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1240.17920569" } }, count { heavy-atom 96, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }