PC-Compounds ::= { { id { id cid 16149114 }, 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 }, element { 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, 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, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 39, 39, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 55, 56, 56, 57, 57, 58, 59, 60, 61, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87 }, aid2 { 35, 77, 36, 78, 37, 79, 38, 80, 35, 36, 37, 38, 81, 85, 82, 85, 13, 15, 17, 18, 14, 16, 17, 19, 15, 20, 23, 16, 21, 24, 35, 37, 36, 38, 22, 19, 27, 28, 25, 31, 26, 32, 25, 26, 29, 33, 30, 34, 39, 40, 29, 41, 30, 42, 43, 44, 33, 45, 34, 46, 49, 50, 40, 51, 52, 42, 47, 48, 47, 53, 48, 54, 51, 55, 52, 56, 61, 62, 53, 59, 54, 60, 57, 58, 63, 64, 59, 65, 60, 66, 58, 65, 66, 69, 70, 62, 67, 68, 67, 69, 68, 70, 72, 73, 71, 71, 74, 75, 76, 73, 74, 75, 76, 76, 81, 88, 89, 82, 90, 91, 83, 92, 93, 84, 94, 95, 82, 96, 97, 98, 99, 100, 101, 102, 103, 86, 87, 104, 105, 106, 107, 108, 109 }, 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, double, single, double, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, double, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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 } }, stereo { tetrahedral { center 11, above 13, top 15, bottom 17, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 14, top 16, bottom 17, below 19, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 20, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 21, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 35, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 14, bottom 36, below 38, parity any, type tetrahedral }, tetrahedral { center 81, above 9, top 77, bottom 82, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 82, above 10, top 78, bottom 81, below 97, 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 }, conformers { { x { { 98717, 10, -4 }, { 59986, 10, -4 }, { 83794, 10, -4 }, { 59015, 10, -4 }, { 110292, 10, -4 }, { 48788, 10, -4 }, { 81174, 10, -4 }, { 75306, 10, -4 }, { 86872, 10, -4 }, { 7106, 10, -3 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 97311, 10, -4 }, { 62066, 10, -4 }, { 79389, 10, -4 }, { 8077, 10, -3 }, { 70889, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 79389, 10, -4 }, { 102749, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 89466, 10, -4 }, { 61909, 10, -4 }, { 99229, 10, -4 }, { 52888, 10, -4 }, { 104751, 10, -4 }, { 52968, 10, -4 }, { 110386, 10, -4 }, { 471, 10, -2 }, { 100319, 10, -4 }, { 58729, 10, -4 }, { 87426, 10, -4 }, { 65462, 10, -4 }, { 84316, 10, -4 }, { 70889, 10, -4 }, { 74725, 10, -4 }, { 64681, 10, -4 }, { 108246, 10, -4 }, { 42579, 10, -4 }, { 102306, 10, -4 }, { 52888, 10, -4 }, { 84962, 10, -4 }, { 44894, 10, -4 }, { 118185, 10, -4 }, { 37953, 10, -4 }, { 92364, 10, -4 }, { 61909, 10, -4 }, { 117176, 10, -4 }, { 35945, 10, -4 }, { 112329, 10, -4 }, { 42754, 10, -4 }, { 77012, 10, -4 }, { 66858, 10, -4 }, { 118262, 10, -4 }, { 35156, 10, -4 }, { 56651, 10, -4 }, { 47986, 10, -4 }, { 112816, 10, -4 }, { 27387, 10, -4 }, { 110142, 10, -4 }, { 56906, 10, -4 }, { 104728, 10, -4 }, { 27112, 10, -4 }, { 122605, 10, -4 }, { 30892, 10, -4 }, { 36743, 10, -4 }, { 99388, 10, -4 }, { 46696, 10, -4 }, { 127279, 10, -4 }, { 37273, 10, -4 }, { 2, 10, 0 }, { 9286, 10, -3 }, { 65561, 10, -4 }, { 73909, 10, -4 }, { 62412, 10, -4 }, { 84043, 10, -4 }, { 74218, 10, -4 }, { 70276, 10, -4 }, { 55964, 10, -4 }, { 78864, 10, -4 }, { 84598, 10, -4 }, { 72844, 10, -4 }, { 93428, 10, -4 }, { 88891, 10, -4 }, { 59536, 10, -4 }, { 69696, 10, -4 }, { 7405, 10, -3 }, { 67829, 10, -4 }, { 67789, 10, -4 }, { 66385, 10, -4 }, { 91839, 10, -4 }, { 66308, 10, -4 }, { 645, 10, -2 }, { 68024, 10, -4 }, { 76053, 10, -4 }, { 60704, 10, -4 }, { 51967, 10, -4 }, { 51225, 10, -4 }, { 79518, 10, -4 }, { 88153, 10, -4 }, { 89678, 10, -4 }, { 67894, 10, -4 }, { 69112, 10, -4 }, { 77795, 10, -4 } }, y { { -19726, 10, -4 }, { -19039, 10, -4 }, { -11506, 10, -4 }, { 16997, 10, -4 }, { -9295, 10, -4 }, { -8206, 10, -4 }, { 5615, 10, -4 }, { 11114, 10, -4 }, { -41301, 10, -4 }, { -41021, 10, -4 }, { 4605, 10, -4 }, { 4952, 10, -4 }, { 9744, 10, -4 }, { 9952, 10, -4 }, { -677, 10, -4 }, { -53, 10, -4 }, { 9952, 10, -4 }, { -6535, 10, -4 }, { -5463, 10, -4 }, { 2016, 10, -3 }, { 19952, 10, -4 }, { 19952, 10, -4 }, { 934, 10, -4 }, { 4883, 10, -4 }, { 25298, 10, -4 }, { 24952, 10, -4 }, { -12076, 10, -4 }, { -10741, 10, -4 }, { -8758, 10, -4 }, { -5533, 10, -4 }, { 27612, 10, -4 }, { 2502, 10, -3 }, { 8017, 10, -4 }, { 16999, 10, -4 }, { -10031, 10, -4 }, { -9294, 10, -4 }, { -219, 10, -3 }, { 9353, 10, -4 }, { 34391, 10, -4 }, { 35367, 10, -4 }, { -23818, 10, -4 }, { -20842, 10, -4 }, { -13434, 10, -4 }, { -577, 10, -3 }, { 37797, 10, -4 }, { 35436, 10, -4 }, { -2283, 10, -3 }, { -15925, 10, -4 }, { 151, 10, -3 }, { 12239, 10, -4 }, { 41095, 10, -4 }, { 40644, 10, -4 }, { -8597, 10, -4 }, { 2125, 10, -4 }, { 34768, 10, -4 }, { 38086, 10, -4 }, { 51489, 10, -4 }, { 49691, 10, -4 }, { 2614, 10, -3 }, { 30876, 10, -4 }, { -31807, 10, -4 }, { -25928, 10, -4 }, { -17802, 10, -4 }, { -3346, 10, -4 }, { 45081, 10, -4 }, { 52763, 10, -4 }, { -23995, 10, -4 }, { -13499, 10, -4 }, { -15358, 10, -4 }, { 21517, 10, -4 }, { -19944, 10, -4 }, { 46799, 10, -4 }, { 55087, 10, -4 }, { -344, 10, -3 }, { 50523, 10, -4 }, { 4981, 10, -4 }, { -27614, 10, -4 }, { -27131, 10, -4 }, { -13019, 10, -4 }, { 26403, 10, -4 }, { -31952, 10, -4 }, { -31778, 10, -4 }, { -22336, 10, -4 }, { 34047, 10, -4 }, { -46894, 10, -4 }, { -55087, 10, -4 }, { -54879, 10, -4 }, { -33788, 10, -4 }, { -22851, 10, -4 }, { -28592, 10, -4 }, { -22511, 10, -4 }, { -682, 10, -3 }, { -11804, 10, -4 }, { 23316, 10, -4 }, { 31162, 10, -4 }, { -35339, 10, -4 }, { -34887, 10, -4 }, { -20084, 10, -4 }, { -28112, 10, -4 }, { -24588, 10, -4 }, { 38044, 10, -4 }, { 38786, 10, -4 }, { 3005, 10, -3 }, { -58642, 10, -4 }, { -60167, 10, -4 }, { -51532, 10, -4 }, { -51146, 10, -4 }, { -5983, 10, -3 }, { -58612, 10, -4 } }, style { annotation { wavy, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down }, aid1 { 11, 12, 13, 14, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 39, 39, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 55, 56, 56, 57, 57, 58, 59, 60, 61, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 81, 82 }, aid2 { 18, 19, 23, 24, 35, 38, 19, 27, 28, 25, 31, 26, 32, 25, 26, 29, 33, 30, 34, 39, 40, 29, 41, 30, 42, 43, 44, 33, 45, 34, 46, 49, 50, 40, 51, 52, 42, 47, 48, 47, 53, 48, 54, 51, 55, 52, 56, 61, 62, 53, 59, 54, 60, 57, 58, 63, 64, 59, 65, 60, 66, 58, 65, 66, 69, 70, 62, 67, 68, 67, 69, 68, 70, 72, 73, 71, 71, 74, 75, 76, 73, 74, 75, 76, 76, 96, 97 } } } } } }, 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 { 587, 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 10 }, { 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 0 }, { 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 6 }, { 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 '00000371E07C3C000000000000000000000018300001A30408103040 81020408000000010000001A00000000000E14A09802020880000400880200D008000200002000 00008801000088192036881010A2200025A0000E8807C8C8F08FC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C77H22O10/c1-5-82-67(78)76-69(80)84-7-9-10(87-71( 3,4)86-9)8-85-70(81)77(68(79)83-6-2)73-61-50-40-30-20-14-11-12-17-23-19-13(11) 15-16(14)22-28-27-21(15)31-29(19)39-33(23)43-35-25(17)26-18(12)24(20)34(40)44- 36(26)46-45(35)55-53(43)60-49(39)51-41(31)37(27)47-48-38(28)42(32(22)30)52(50) 63(73)58(48)59-57(47)62(51)72(60,76)74(76)64(55)65(56(46)54(44)61)75(73,77)66( 59)74/h9-10H,5-8H2,1-4H3/t9-,10-,72?,73?,74?,75?,76?,77?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RATPVBMJCDEBHJ-XXRWIOFVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 123, 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 "1106.12129689" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C77H22O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1107.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C12C(=O)OCC3C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%1 2C%13=C%14C%15=C%16C%13=C%13C%11=C%11C4=C4C9=C5C5=C9C6=C6C%17=C%18C9=C9C%19=C% 18C%18=C(C%15=C%15C%18=C%17C%17=C%18C%15=C%14C%14=C%12C%10=C8C1(C2%14%18)C7=C% 176)C1=C%16C2=C%13C%11=C6C4=C5C9=C6C2=C1%19)C(=O)OCC)OC(O3)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C12C(=O)OC[C@H]3[C@H](COC(=O)C4(C56C47C8=C9C4=C%10 C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%11C4=C4C9=C5C5=C9C6=C6C%17=C%18C9=C 9C%19=C%18C%18=C(C%15=C%15C%18=C%17C%17=C%18C%15=C%14C%14=C%12C%10=C8C1(C2%14% 18)C7=C%176)C1=C%16C2=C%13C%11=C6C4=C5C9=C6C2=C1%19)C(=O)OCC)OC(O3)(C)C" }, { 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 { 124, 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 "1106.12129689" } }, count { heavy-atom 87, atom-chiral 8, atom-chiral-def 2, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }