PC-Compounds ::= { { id { id cid 70678342 }, 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 }, element { na, na, 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, 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 }, radical { { aid 1, type doublet }, { aid 2, type doublet } } }, bonds { aid1 { 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 56, 57, 58, 58 }, aid2 { 26, 41, 39, 44, 39, 41, 45, 42, 49, 44, 51, 43, 97, 46, 100, 47, 103, 49, 56, 48, 104, 50, 109, 52, 111, 53, 112, 55, 115, 54, 116, 57, 117, 58, 118, 22, 25, 27, 29, 23, 28, 59, 24, 32, 35, 30, 31, 60, 26, 61, 62, 33, 34, 30, 63, 64, 33, 65, 66, 34, 67, 68, 69, 70, 36, 38, 39, 37, 71, 72, 73, 74, 40, 75, 76, 77, 37, 78, 79, 80, 81, 82, 83, 84, 85, 86, 42, 87, 43, 88, 46, 89, 47, 90, 46, 48, 91, 92, 50, 93, 94, 95, 53, 96, 52, 98, 52, 54, 99, 101, 55, 102, 106, 107, 57, 105, 57, 58, 108, 110, 113, 114 }, order { 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, 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, 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 } }, stereo { tetrahedral { center 21, above 22, top 27, bottom 25, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 28, bottom 23, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 22, top 24, bottom 32, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 23, top 31, bottom 30, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 33, bottom 25, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 24, top 38, bottom 36, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 3, top 42, bottom 6, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 7, top 41, bottom 43, below 88, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 9, top 46, bottom 42, below 89, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 4, top 47, bottom 8, below 90, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 6, top 46, bottom 48, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 10, top 43, bottom 45, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 11, top 44, bottom 50, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 7, top 53, bottom 12, below 96, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 14, top 52, bottom 47, below 98, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 8, top 52, bottom 54, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 15, top 50, bottom 51, below 101, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 16, top 49, bottom 55, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 17, top 57, bottom 53, below 105, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 12, top 57, bottom 58, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 19, top 55, bottom 56, below 110, parity clockwise, 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 }, conformers { { x { { 25402, 10, -4 }, { 0, 10, 0 }, { 99474, 10, -4 }, { 132482, 10, -4 }, { 115581, 10, -4 }, { 82154, 10, -4 }, { 99474, 10, -4 }, { 127313, 10, -4 }, { 82154, 10, -4 }, { 64833, 10, -4 }, { 151571, 10, -4 }, { 90814, 10, -4 }, { 56173, 10, -4 }, { 155946, 10, -4 }, { 141232, 10, -4 }, { 116795, 10, -4 }, { 116795, 10, -4 }, { 124331, 10, -4 }, { 99474, 10, -4 }, { 73493, 10, -4 }, { 99474, 10, -4 }, { 109223, 10, -4 }, { 116425, 10, -4 }, { 113432, 10, -4 }, { 103134, 10, -4 }, { 99474, 10, -4 }, { 96251, 10, -4 }, { 113562, 10, -4 }, { 91656, 10, -4 }, { 103277, 10, -4 }, { 12075, 10, -3 }, { 126944, 10, -4 }, { 109223, 10, -4 }, { 91656, 10, -4 }, { 122402, 10, -4 }, { 131328, 10, -4 }, { 134446, 10, -4 }, { 113393, 10, -4 }, { 122938, 10, -4 }, { 82646, 10, -4 }, { 90814, 10, -4 }, { 90814, 10, -4 }, { 82154, 10, -4 }, { 13467, 10, -3 }, { 73493, 10, -4 }, { 73493, 10, -4 }, { 144214, 10, -4 }, { 64833, 10, -4 }, { 99474, 10, -4 }, { 146401, 10, -4 }, { 129501, 10, -4 }, { 139045, 10, -4 }, { 108134, 10, -4 }, { 122144, 10, -4 }, { 108134, 10, -4 }, { 90814, 10, -4 }, { 99474, 10, -4 }, { 82154, 10, -4 }, { 11751, 10, -3 }, { 110895, 10, -4 }, { 108149, 10, -4 }, { 108149, 10, -4 }, { 92457, 10, -4 }, { 9077, 10, -3 }, { 11841, 10, -3 }, { 11841, 10, -3 }, { 88966, 10, -4 }, { 85611, 10, -4 }, { 10567, 10, -3 }, { 98051, 10, -4 }, { 124419, 10, -4 }, { 132091, 10, -4 }, { 109223, 10, -4 }, { 115268, 10, -4 }, { 117431, 10, -4 }, { 126107, 10, -4 }, { 127373, 10, -4 }, { 137484, 10, -4 }, { 131653, 10, -4 }, { 138126, 10, -4 }, { 139992, 10, -4 }, { 117593, 10, -4 }, { 108832, 10, -4 }, { 109194, 10, -4 }, { 77523, 10, -4 }, { 82183, 10, -4 }, { 96183, 10, -4 }, { 90814, 10, -4 }, { 76784, 10, -4 }, { 139231, 10, -4 }, { 73493, 10, -4 }, { 68124, 10, -4 }, { 150131, 10, -4 }, { 68818, 10, -4 }, { 60848, 10, -4 }, { 94105, 10, -4 }, { 76784, 10, -4 }, { 147758, 10, -4 }, { 123583, 10, -4 }, { 64833, 10, -4 }, { 134484, 10, -4 }, { 113504, 10, -4 }, { 157488, 10, -4 }, { 50804, 10, -4 }, { 108134, 10, -4 }, { 116421, 10, -4 }, { 1188, 10, -2 }, { 85444, 10, -4 }, { 157302, 10, -4 }, { 94105, 10, -4 }, { 14715, 10, -3 }, { 122164, 10, -4 }, { 78168, 10, -4 }, { 86139, 10, -4 }, { 116795, 10, -4 }, { 11977, 10, -3 }, { 94105, 10, -4 }, { 68124, 10, -4 } }, y { { 86769, 10, -4 }, { 86769, 10, -4 }, { 631, 10, -2 }, { 131599, 10, -4 }, { 135388, 10, -4 }, { 631, 10, -2 }, { 431, 10, -2 }, { 148131, 10, -4 }, { 331, 10, -2 }, { 431, 10, -2 }, { 137568, 10, -4 }, { 281, 10, -2 }, { 581, 10, -2 }, { 157084, 10, -4 }, { 170631, 10, -4 }, { 331, 10, -2 }, { 131, 10, -2 }, { 17442, 10, -3 }, { 31, 10, -2 }, { 181, 10, -2 }, { 9557, 10, -3 }, { 93345, 10, -4 }, { 10087, 10, -3 }, { 110847, 10, -4 }, { 84335, 10, -4 }, { 731, 10, -2 }, { 105475, 10, -4 }, { 84335, 10, -4 }, { 89335, 10, -4 }, { 113165, 10, -4 }, { 118857, 10, -4 }, { 98212, 10, -4 }, { 75325, 10, -4 }, { 79335, 10, -4 }, { 92852, 10, -4 }, { 116443, 10, -4 }, { 106051, 10, -4 }, { 125631, 10, -4 }, { 128615, 10, -4 }, { 74996, 10, -4 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 141357, 10, -4 }, { 581, 10, -2 }, { 481, 10, -2 }, { 144342, 10, -4 }, { 631, 10, -2 }, { 331, 10, -2 }, { 154099, 10, -4 }, { 157888, 10, -4 }, { 160873, 10, -4 }, { 281, 10, -2 }, { 164662, 10, -4 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 91453, 10, -4 }, { 11896, 10, -3 }, { 80689, 10, -4 }, { 8798, 10, -3 }, { 110378, 10, -4 }, { 102576, 10, -4 }, { 80469, 10, -4 }, { 882, 10, -2 }, { 94921, 10, -4 }, { 87955, 10, -4 }, { 118884, 10, -4 }, { 116502, 10, -4 }, { 92549, 10, -4 }, { 94755, 10, -4 }, { 69125, 10, -4 }, { 73946, 10, -4 }, { 89147, 10, -4 }, { 87882, 10, -4 }, { 96558, 10, -4 }, { 117182, 10, -4 }, { 122634, 10, -4 }, { 101061, 10, -4 }, { 108822, 10, -4 }, { 130192, 10, -4 }, { 12983, 10, -3 }, { 12107, 10, -3 }, { 78489, 10, -4 }, { 68813, 10, -4 }, { 55, 10, -1 }, { 419, 10, -2 }, { 4, 10, 0 }, { 137158, 10, -4 }, { 643, 10, -2 }, { 512, 10, -2 }, { 146192, 10, -4 }, { 6785, 10, -3 }, { 6785, 10, -3 }, { 362, 10, -2 }, { 3, 10, 0 }, { 160149, 10, -4 }, { 156038, 10, -4 }, { 369, 10, -2 }, { 165072, 10, -4 }, { 25, 10, -1 }, { 139418, 10, -4 }, { 612, 10, -2 }, { 119, 10, -2 }, { 167048, 10, -4 }, { 159441, 10, -4 }, { 212, 10, -2 }, { 163134, 10, -4 }, { 1, 10, 0 }, { 172481, 10, -4 }, { 3, 10, 0 }, { 8351, 10, -4 }, { 8351, 10, -4 }, { 69, 10, -2 }, { 178619, 10, -4 }, { 0, 10, 0 }, { 15, 10, -1 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 21, 22, 23, 24, 26, 31, 41, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52, 53, 55, 56, 57 }, aid2 { 27, 59, 35, 60, 3, 38, 3, 7, 9, 4, 48, 10, 11, 7, 14, 54, 15, 16, 17, 58, 19 } } } } } }, 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 { 145, 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 18 }, { 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 11 }, { 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 10 }, { 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 '00000371F07C3E300000000000000000000000000001800000003468 D1020600000000C00000001A00000800000F54B08003020800000600880200D208000000002000 00000001000008111412002100224000058000072001C8E8FC8F8000000000000000C000060000 200001800000000000'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/C38H60O18.2Na/c1-16-11-37-9-5-20-35(2,7-4-8-36(20 ,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-3 0(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31;;/h17-33,3 9-49H,1,4-15H2,2-3H3;;/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30 -,31+,32+,33+,35-,36-,37-,38+;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KZGWGYWHOWJFAP-XEDZYPBHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "850.35750362" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H60Na2O18" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "850.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6 C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O.[Na].[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[ C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C O)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O.[Na].[Na]" }, { 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 { 295, 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 "850.35750362" } }, count { heavy-atom 58, atom-chiral 21, atom-chiral-def 21, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }