PC-Compounds ::= { { id { id cid 16149007 }, 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, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 43, 43, 44, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 66, 66, 67, 68, 68, 69, 69, 70, 71, 72, 73, 74, 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 { 45, 81, 46, 82, 47, 83, 48, 84, 45, 46, 47, 48, 85, 89, 86, 90, 87, 91, 88, 92, 93, 95, 94, 96, 18, 20, 21, 22, 17, 19, 23, 27, 19, 24, 28, 20, 29, 30, 45, 46, 47, 48, 25, 31, 26, 32, 25, 33, 26, 34, 26, 37, 41, 38, 42, 35, 43, 36, 44, 35, 39, 36, 40, 37, 39, 38, 40, 49, 50, 53, 54, 51, 52, 42, 55, 56, 44, 57, 58, 51, 61, 52, 62, 59, 60, 59, 63, 60, 64, 63, 65, 64, 65, 61, 66, 62, 67, 68, 69, 70, 71, 72, 73, 74, 67, 75, 76, 70, 72, 71, 73, 75, 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, 94, 115, 116, 95, 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, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, double, 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 16, above 17, top 19, bottom 23, below 27, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 24, below 28, 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 { { 71626, 10, -4 }, { 43263, 10, -4 }, { 86545, 10, -4 }, { 114907, 10, -4 }, { 56976, 10, -4 }, { 51338, 10, -4 }, { 101195, 10, -4 }, { 106833, 10, -4 }, { 99202, 10, -4 }, { 24808, 10, -4 }, { 133362, 10, -4 }, { 58968, 10, -4 }, { 126435, 10, -4 }, { 31736, 10, -4 }, { 85774, 10, -4 }, { 63526, 10, -4 }, { 72187, 10, -4 }, { 86215, 10, -4 }, { 63524, 10, -4 }, { 94647, 10, -4 }, { 72347, 10, -4 }, { 89786, 10, -4 }, { 63526, 10, -4 }, { 80847, 10, -4 }, { 72187, 10, -4 }, { 80847, 10, -4 }, { 54426, 10, -4 }, { 72347, 10, -4 }, { 7847, 10, -3 }, { 103764, 10, -4 }, { 63367, 10, -4 }, { 98847, 10, -4 }, { 54426, 10, -4 }, { 89786, 10, -4 }, { 68316, 10, -4 }, { 106209, 10, -4 }, { 48558, 10, -4 }, { 82228, 10, -4 }, { 54346, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 63367, 10, -4 }, { 88963, 10, -4 }, { 98192, 10, -4 }, { 66169, 10, -4 }, { 53121, 10, -4 }, { 92001, 10, -4 }, { 10505, 10, -3 }, { 58364, 10, -4 }, { 111844, 10, -4 }, { 44212, 10, -4 }, { 104207, 10, -4 }, { 39411, 10, -4 }, { 8401, 10, -3 }, { 44037, 10, -4 }, { 66139, 10, -4 }, { 86836, 10, -4 }, { 11972, 10, -3 }, { 36613, 10, -4 }, { 100687, 10, -4 }, { 77168, 10, -4 }, { 118961, 10, -4 }, { 37403, 10, -4 }, { 76182, 10, -4 }, { 46352, 10, -4 }, { 107944, 10, -4 }, { 115015, 10, -4 }, { 3235, 10, -3 }, { 78572, 10, -4 }, { 38731, 10, -4 }, { 85438, 10, -4 }, { 28845, 10, -4 }, { 68548, 10, -4 }, { 36818, 10, -4 }, { 21458, 10, -4 }, { 27984, 10, -4 }, { 28569, 10, -4 }, { 58109, 10, -4 }, { 22777, 10, -4 }, { 2, 10, 0 }, { 79423, 10, -4 }, { 34802, 10, -4 }, { 78747, 10, -4 }, { 123368, 10, -4 }, { 88888, 10, -4 }, { 28468, 10, -4 }, { 129702, 10, -4 }, { 69283, 10, -4 }, { 109476, 10, -4 }, { 24138, 10, -4 }, { 134032, 10, -4 }, { 48694, 10, -4 }, { 118823, 10, -4 }, { 26516, 10, -4 }, { 131655, 10, -4 }, { 39348, 10, -4 }, { 73766, 10, -4 }, { 82803, 10, -4 }, { 28764, 10, -4 }, { 39114, 10, -4 }, { 84405, 10, -4 }, { 75367, 10, -4 }, { 129406, 10, -4 }, { 119056, 10, -4 }, { 84212, 10, -4 }, { 90611, 10, -4 }, { 22282, 10, -4 }, { 33889, 10, -4 }, { 135889, 10, -4 }, { 124282, 10, -4 }, { 73959, 10, -4 }, { 6756, 10, -3 }, { 107855, 10, -4 }, { 107596, 10, -4 }, { 19224, 10, -4 }, { 30317, 10, -4 }, { 138946, 10, -4 }, { 127854, 10, -4 }, { 50316, 10, -4 }, { 50575, 10, -4 }, { 119011, 10, -4 }, { 115306, 10, -4 }, { 22912, 10, -4 }, { 32278, 10, -4 }, { 135258, 10, -4 }, { 125892, 10, -4 }, { 3916, 10, -3 }, { 42864, 10, -4 } }, y { { -37135, 10, -4 }, { -14533, 10, -4 }, { 3978, 10, -3 }, { 17179, 10, -4 }, { -32206, 10, -4 }, { -27714, 10, -4 }, { 34852, 10, -4 }, { 3036, 10, -3 }, { -49752, 10, -4 }, { 953, 10, -3 }, { -6885, 10, -4 }, { 52398, 10, -4 }, { -36409, 10, -4 }, { 39054, 10, -4 }, { 16238, 10, -4 }, { -8201, 10, -4 }, { -13201, 10, -4 }, { 26228, 10, -4 }, { -18205, 10, -4 }, { 20851, 10, -4 }, { 17214, 10, -4 }, { 7146, 10, -4 }, { 1799, 10, -4 }, { -8201, 10, -4 }, { 6799, 10, -4 }, { 1799, 10, -4 }, { -13269, 10, -4 }, { -23616, 10, -4 }, { 33337, 10, -4 }, { 19644, 10, -4 }, { 22492, 10, -4 }, { 2007, 10, -4 }, { 6868, 10, -4 }, { -13547, 10, -4 }, { 31538, 10, -4 }, { 9459, 10, -4 }, { -1153, 10, -4 }, { -24687, 10, -4 }, { 17284, 10, -4 }, { -8409, 10, -4 }, { -23685, 10, -4 }, { -28893, 10, -4 }, { 33533, 10, -4 }, { 28537, 10, -4 }, { -28272, 10, -4 }, { -17874, 10, -4 }, { 30917, 10, -4 }, { 2052, 10, -3 }, { 34611, 10, -4 }, { -10136, 10, -4 }, { 19934, 10, -4 }, { -17218, 10, -4 }, { -5914, 10, -4 }, { -35009, 10, -4 }, { -23922, 10, -4 }, { -38995, 10, -4 }, { 43772, 10, -4 }, { 7987, 10, -4 }, { 12724, 10, -4 }, { -26911, 10, -4 }, { 47759, 10, -4 }, { -2456, 10, -4 }, { -16028, 10, -4 }, { -4197, 10, -3 }, { -34077, 10, -4 }, { 25098, 10, -4 }, { 17357, 10, -4 }, { 3364, 10, -4 }, { -52398, 10, -4 }, { 3237, 10, -3 }, { -43944, 10, -4 }, { -21498, 10, -4 }, { -49136, 10, -4 }, { -37578, 10, -4 }, { -13172, 10, -4 }, { -42979, 10, -4 }, { -31651, 10, -4 }, { -4996, 10, -3 }, { -23272, 10, -4 }, { -32972, 10, -4 }, { -44029, 10, -4 }, { -8472, 10, -4 }, { 46675, 10, -4 }, { 11118, 10, -4 }, { -4836, 10, -3 }, { -213, 10, -4 }, { 2859, 10, -4 }, { 51005, 10, -4 }, { -48087, 10, -4 }, { 19917, 10, -4 }, { -17271, 10, -4 }, { 50733, 10, -4 }, { -43507, 10, -4 }, { 3005, 10, -3 }, { -27404, 10, -4 }, { 46153, 10, -4 }, { -46566, 10, -4 }, { -38831, 10, -4 }, { -9879, 10, -4 }, { -4017, 10, -4 }, { 49211, 10, -4 }, { 41477, 10, -4 }, { 12525, 10, -4 }, { 6663, 10, -4 }, { -52431, 10, -4 }, { -42404, 10, -4 }, { 196, 10, -4 }, { 2796, 10, -4 }, { 245, 10, -3 }, { -151, 10, -4 }, { 55077, 10, -4 }, { 4505, 10, -3 }, { -54071, 10, -4 }, { -42179, 10, -4 }, { 23698, 10, -4 }, { 19403, 10, -4 }, { -21052, 10, -4 }, { -16757, 10, -4 }, { 56717, 10, -4 }, { 44825, 10, -4 }, { -49704, 10, -4 }, { -38401, 10, -4 }, { 35096, 10, -4 }, { 27762, 10, -4 }, { -3245, 10, -3 }, { -25116, 10, -4 }, { 5235, 10, -3 }, { 41047, 10, -4 } }, style { annotation { 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 { 16, 17, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 43, 43, 44, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 66, 66, 67, 68, 68, 69, 69, 70, 71, 72, 73, 74, 74, 75, 76, 77, 78, 79 }, aid2 { 27, 28, 25, 31, 26, 32, 25, 33, 26, 34, 26, 37, 41, 38, 42, 35, 43, 36, 44, 35, 39, 36, 40, 37, 39, 38, 40, 49, 50, 53, 54, 51, 52, 42, 55, 56, 44, 57, 58, 51, 61, 52, 62, 59, 60, 59, 63, 60, 64, 63, 65, 64, 65, 61, 66, 62, 67, 68, 69, 70, 71, 72, 73, 74, 67, 75, 76, 70, 72, 71, 73, 75, 76, 77, 78, 77, 78, 79, 80, 79, 80, 80 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 503, 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 '00000371F07C3C00000000000000000000001830000183060C103060 C1830608000000015400001A00000000000E00A098020008C0000400880200D008000200002000 0000880100008809203688101082200025A0000A880788C8F08FC0000200001000008000040000 200001000008000000'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)94-14-10-90-6-2-88-4-8- 92-12-16-96-76(86)82(75(85)95-15-11-91-7-3-87-1-5-89-9-13-93-73)78-67-53-45-34 -26-19-17-18-20-25(19)38(45)46-35-27(20)24-29-22(18)31-30-21(17)28-23(26)32-39 -47-36(28)41(30)51-52-42(31)37(29)48-40-33(24)44(35)56-60-50(40)62-58(48)66(52 )77(81)65(51)57(47)61-49(39)59(55(67)43(32)34)69(78)63-64(72(62)80(77,81)71(61 )63)70(60)79(78,82)68(56)54(46)53/h1-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KIOGIJGZKCYYTB-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 { 98, 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%13C%14=C%15C22C33C%13=C%13C%16=C%12C%11=C%11 C%16=C%12C%16=C%17C%18=C%19C%20=C%21C(=C%22C%19=C%19C%18=C%18C%16=C%11C%10=C%1 8C%10=C%19C(=C%225)C8=C4%10)C6=C(C%15=C7C9=C1%14)C2=C%21C1=C%20C%17=C%12C%13=C 31" }, { 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%13C%14=C%15C22C33C%13=C%13C%16=C%12C%11=C%11 C%16=C%12C%16=C%17C%18=C%19C%20=C%21C(=C%22C%19=C%19C%18=C%18C%16=C%11C%10=C%1 8C%10=C%19C(=C%225)C8=C4%10)C6=C(C%15=C7C9=C1%14)C2=C%21C1=C%20C%17=C%12C%13=C 31" }, { 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 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }