PC-Compound ::= { id { id cid 16153649 }, 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 }, 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, 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, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 37, 38, 38, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 86, 87, 88, 89, 89, 89, 90, 90, 90 }, aid2 { 39, 77, 40, 78, 41, 79, 42, 80, 39, 40, 41, 42, 85, 89, 86, 90, 13, 15, 17, 21, 14, 16, 18, 22, 15, 19, 25, 16, 20, 26, 39, 41, 40, 42, 18, 24, 23, 23, 29, 24, 30, 27, 31, 28, 32, 28, 27, 33, 35, 34, 36, 37, 38, 33, 43, 34, 44, 35, 45, 36, 46, 51, 52, 47, 48, 44, 49, 43, 50, 53, 54, 49, 55, 50, 56, 55, 57, 56, 58, 59, 60, 57, 61, 58, 62, 60, 61, 59, 62, 63, 64, 65, 66, 67, 68, 69, 70, 67, 71, 68, 72, 69, 71, 70, 72, 74, 73, 73, 74, 75, 76, 76, 75, 76, 81, 91, 92, 82, 93, 94, 83, 95, 96, 84, 97, 98, 85, 87, 86, 88, 99, 100, 101, 102, 103, 104, 88, 87, 105, 106, 107, 108, 109, 110, 111, 112 }, 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, 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, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 15, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 14, top 16, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 19, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 20, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 39, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 40, bottom 14, below 42, parity counterclockwise, 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 }, conformers { { x { { 111645, 10, -4 }, { 73003, 10, -4 }, { 94782, 10, -4 }, { 47066, 10, -4 }, { 112453, 10, -4 }, { 57758, 10, -4 }, { 81207, 10, -4 }, { 63494, 10, -4 }, { 116524, 10, -4 }, { 92286, 10, -4 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 97311, 10, -4 }, { 62066, 10, -4 }, { 79389, 10, -4 }, { 79389, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 84316, 10, -4 }, { 70889, 10, -4 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 104751, 10, -4 }, { 52968, 10, -4 }, { 70889, 10, -4 }, { 8077, 10, -3 }, { 102749, 10, -4 }, { 52968, 10, -4 }, { 92364, 10, -4 }, { 61909, 10, -4 }, { 110386, 10, -4 }, { 471, 10, -2 }, { 102306, 10, -4 }, { 52888, 10, -4 }, { 61909, 10, -4 }, { 89466, 10, -4 }, { 105717, 10, -4 }, { 66016, 10, -4 }, { 911, 10, -2 }, { 57066, 10, -4 }, { 99229, 10, -4 }, { 52888, 10, -4 }, { 77012, 10, -4 }, { 64681, 10, -4 }, { 112329, 10, -4 }, { 42579, 10, -4 }, { 66858, 10, -4 }, { 74725, 10, -4 }, { 117503, 10, -4 }, { 37953, 10, -4 }, { 108246, 10, -4 }, { 42754, 10, -4 }, { 110142, 10, -4 }, { 44894, 10, -4 }, { 118262, 10, -4 }, { 35945, 10, -4 }, { 56906, 10, -4 }, { 84962, 10, -4 }, { 117176, 10, -4 }, { 35156, 10, -4 }, { 99388, 10, -4 }, { 47986, 10, -4 }, { 127312, 10, -4 }, { 27387, 10, -4 }, { 88581, 10, -4 }, { 56651, 10, -4 }, { 117942, 10, -4 }, { 30892, 10, -4 }, { 128168, 10, -4 }, { 27112, 10, -4 }, { 104728, 10, -4 }, { 37273, 10, -4 }, { 2, 10, 0 }, { 36743, 10, -4 }, { 114272, 10, -4 }, { 82058, 10, -4 }, { 104675, 10, -4 }, { 42066, 10, -4 }, { 113233, 10, -4 }, { 91921, 10, -4 }, { 108356, 10, -4 }, { 47066, 10, -4 }, { 108672, 10, -4 }, { 96174, 10, -4 }, { 103704, 10, -4 }, { 101223, 10, -4 }, { 115086, 10, -4 }, { 81295, 10, -4 }, { 119701, 10, -4 }, { 108093, 10, -4 }, { 77576, 10, -4 }, { 83421, 10, -4 }, { 104501, 10, -4 }, { 110748, 10, -4 }, { 37316, 10, -4 }, { 37316, 10, -4 }, { 114121, 10, -4 }, { 110639, 10, -4 }, { 102592, 10, -4 }, { 52435, 10, -4 }, { 50166, 10, -4 }, { 41697, 10, -4 }, { 100688, 10, -4 }, { 104347, 10, -4 }, { 108951, 10, -4 }, { 114195, 10, -4 }, { 121222, 10, -4 }, { 8312, 10, -3 }, { 7537, 10, -3 }, { 7947, 10, -3 } }, y { { 4185, 10, -4 }, { -294, 10, -2 }, { 34382, 10, -4 }, { -22046, 10, -4 }, { 19467, 10, -4 }, { -2807, 10, -3 }, { 23624, 10, -4 }, { -29706, 10, -4 }, { -30087, 10, -4 }, { -15428, 10, -4 }, { 11965, 10, -4 }, { -8381, 10, -4 }, { 6827, 10, -4 }, { -3381, 10, -4 }, { 17247, 10, -4 }, { -13386, 10, -4 }, { 6619, 10, -4 }, { -3381, 10, -4 }, { -359, 10, -3 }, { 6619, 10, -4 }, { 21058, 10, -4 }, { -18796, 10, -4 }, { -8728, 10, -4 }, { 11619, 10, -4 }, { 14278, 10, -4 }, { -845, 10, -3 }, { 22034, 10, -4 }, { -19868, 10, -4 }, { -12399, 10, -4 }, { 11687, 10, -4 }, { 27762, 10, -4 }, { -24074, 10, -4 }, { -5316, 10, -4 }, { 3666, 10, -4 }, { 24464, 10, -4 }, { -18866, 10, -4 }, { 27311, 10, -4 }, { -25409, 10, -4 }, { 12076, 10, -4 }, { -2243, 10, -3 }, { 25085, 10, -4 }, { -22046, 10, -4 }, { -22091, 10, -4 }, { 22103, 10, -4 }, { 38156, 10, -4 }, { -34175, 10, -4 }, { 21434, 10, -4 }, { -19103, 10, -4 }, { 36358, 10, -4 }, { -37151, 10, -4 }, { 2363, 10, -4 }, { -1094, 10, -4 }, { -26768, 10, -4 }, { 24753, 10, -4 }, { 31748, 10, -4 }, { -29258, 10, -4 }, { 12807, 10, -4 }, { -11209, 10, -4 }, { 3943, 10, -3 }, { -36164, 10, -4 }, { -2193, 10, -3 }, { 17543, 10, -4 }, { 33466, 10, -4 }, { -39262, 10, -4 }, { 1791, 10, -3 }, { -16679, 10, -4 }, { 34808, 10, -4 }, { -4514, 10, -3 }, { -10366, 10, -4 }, { 8184, 10, -4 }, { 28264, 10, -4 }, { -26832, 10, -4 }, { -37328, 10, -4 }, { 3719, 10, -3 }, { -8352, 10, -4 }, { -33277, 10, -4 }, { -5328, 10, -4 }, { -33327, 10, -4 }, { 35843, 10, -4 }, { -13386, 10, -4 }, { -15142, 10, -4 }, { -33665, 10, -4 }, { 4514, 10, -3 }, { -4726, 10, -4 }, { -23894, 10, -4 }, { -24641, 10, -4 }, { -18096, 10, -4 }, { -30368, 10, -4 }, { -39983, 10, -4 }, { -12042, 10, -4 }, { -8323, 10, -4 }, { -5835, 10, -4 }, { -37611, 10, -4 }, { -27278, 10, -4 }, { 29645, 10, -4 }, { 34596, 10, -4 }, { -94, 10, -2 }, { -17371, 10, -4 }, { 42858, 10, -4 }, { 50905, 10, -4 }, { 47423, 10, -4 }, { -7826, 10, -4 }, { 644, 10, -4 }, { -1626, 10, -4 }, { -12679, 10, -4 }, { -35724, 10, -4 }, { -39092, 10, -4 }, { -46119, 10, -4 }, { -40875, 10, -4 }, { -6117, 10, -4 }, { -10218, 10, -4 }, { -17968, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-up, wedge-down, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 37, 38, 38, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 81, 81, 82, 82, 85, 86 }, aid2 { 21, 22, 25, 26, 41, 42, 18, 24, 23, 23, 29, 24, 30, 27, 31, 28, 32, 28, 27, 33, 35, 34, 36, 37, 38, 33, 43, 34, 44, 35, 45, 36, 46, 51, 52, 47, 48, 44, 49, 43, 50, 53, 54, 49, 55, 50, 56, 55, 57, 56, 58, 59, 60, 57, 61, 58, 62, 60, 61, 59, 62, 63, 64, 65, 66, 67, 68, 69, 70, 67, 71, 68, 72, 69, 71, 70, 72, 74, 73, 73, 74, 75, 76, 76, 75, 76, 85, 87, 86, 88, 88, 87 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 617, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07C3C00000000000000000000001830000102040810304081 020408000000010000001A00000000000E04A09802320E80000400880220D20800020800202000 0088010608880C27368C311A82302025E01108A807C8C8F08FC100010000080000820002000010 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C80H22O10/c1-5-87-71(81)79-73(83)89-9-11-7-14(86-4) 12(8-13(11)85-3)10-90-74(84)80(72(82)88-6-2)76-64-52-44-36-28-20-15-16-18-21-2 5-19(16)27-23-17(15)22-26(20)38(44)46-40-29(22)33-31(23)41-35(27)43-37(25)45-3 9-30(21)34-32(24(18)28)42(36)56(64)58-48(34)49(39)59-62(68(58)76)69-70-61-60(6 6(54(46)52)78(70,76)80)50(40)47(33)57-55(41)63-51(43)53(45)65(59)77(69,79)75(6 3,79)67(57)61/h7-8H,5-6,9-10H2,1-4H3/t75?,76?,77?,78?,79-,80+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "MDNFOUKMFCBPNG-XQCRBRNWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 152, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1142121297, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C80H22O10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 114302468, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C12C(=O)OCC3=CC(=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11= C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10 =C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(= O)OCC)C=C3OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)[C@@]12C(=O)OCC3=CC(=C(COC(=O)[C@]4(C56C47C8=C9C4=C% 10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C21C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4 =C8C%10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4 %12)C(=O)OCC)C=C3OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1142121297, 10, -6 } } }, count { heavy-atom 90, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }