PC-Compound ::= { id { id cid 16154453 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 45, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 67, 68, 69, 70, 71, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 84, 85, 85, 86, 86, 87, 88, 89, 90, 91, 91, 91, 92, 92, 92 }, aid2 { 43, 81, 44, 82, 43, 44, 87, 91, 88, 92, 9, 11, 13, 17, 10, 12, 14, 18, 11, 15, 19, 12, 16, 20, 38, 43, 39, 44, 21, 23, 22, 24, 25, 30, 26, 31, 27, 32, 28, 33, 34, 36, 35, 37, 22, 25, 26, 24, 27, 28, 29, 29, 40, 41, 42, 34, 45, 35, 46, 36, 47, 37, 48, 53, 54, 51, 52, 73, 74, 75, 76, 41, 49, 50, 45, 46, 55, 56, 49, 57, 50, 58, 59, 59, 57, 60, 58, 61, 60, 62, 61, 63, 56, 62, 63, 65, 66, 64, 69, 70, 67, 68, 65, 66, 71, 72, 68, 69, 70, 71, 72, 72, 77, 93, 78, 94, 79, 95, 80, 96, 83, 97, 83, 98, 84, 99, 84, 100, 85, 101, 102, 86, 103, 104, 105, 106, 87, 89, 88, 90, 90, 89, 107, 108, 109, 110, 111, 112, 113, 114 }, order { single, single, single, 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, double, single, single, double, single, double, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 38, bottom 9, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 10, bottom 39, below 44, 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 }, conformers { { x { { 120753, 10, -4 }, { 75297, 10, -4 }, { 127541, 10, -4 }, { 60329, 10, -4 }, { 118405, 10, -4 }, { 107857, 10, -4 }, { 104751, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 62068, 10, -4 }, { 112355, 10, -4 }, { 62066, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 92364, 10, -4 }, { 62068, 10, -4 }, { 111847, 10, -4 }, { 70889, 10, -4 }, { 112015, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 79389, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 107856, 10, -4 }, { 8077, 10, -3 }, { 70889, 10, -4 }, { 77012, 10, -4 }, { 52968, 10, -4 }, { 120775, 10, -4 }, { 61909, 10, -4 }, { 106967, 10, -4 }, { 471, 10, -2 }, { 120856, 10, -4 }, { 52888, 10, -4 }, { 11952, 10, -3 }, { 56398, 10, -4 }, { 99229, 10, -4 }, { 82552, 10, -4 }, { 61909, 10, -4 }, { 117925, 10, -4 }, { 67576, 10, -4 }, { 66858, 10, -4 }, { 52888, 10, -4 }, { 116544, 10, -4 }, { 64681, 10, -4 }, { 77114, 10, -4 }, { 74725, 10, -4 }, { 128098, 10, -4 }, { 42579, 10, -4 }, { 97053, 10, -4 }, { 37953, 10, -4 }, { 56906, 10, -4 }, { 42754, 10, -4 }, { 65085, 10, -4 }, { 44894, 10, -4 }, { 6709, 10, -3 }, { 125461, 10, -4 }, { 35945, 10, -4 }, { 86748, 10, -4 }, { 35156, 10, -4 }, { 56651, 10, -4 }, { 56546, 10, -4 }, { 47986, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 2, 10, 0 }, { 27387, 10, -4 }, { 36743, 10, -4 }, { 27112, 10, -4 }, { 129143, 10, -4 }, { 117061, 10, -4 }, { 60699, 10, -4 }, { 46429, 10, -4 }, { 136308, 10, -4 }, { 124226, 10, -4 }, { 55031, 10, -4 }, { 40761, 10, -4 }, { 120561, 10, -4 }, { 84468, 10, -4 }, { 13385, 10, -3 }, { 45062, 10, -4 }, { 117368, 10, -4 }, { 94187, 10, -4 }, { 111488, 10, -4 }, { 104066, 10, -4 }, { 112304, 10, -4 }, { 103499, 10, -4 }, { 128118, 10, -4 }, { 10174, 10, -3 }, { 130668, 10, -4 }, { 111094, 10, -4 }, { 66879, 10, -4 }, { 43763, 10, -4 }, { 142275, 10, -4 }, { 122702, 10, -4 }, { 57697, 10, -4 }, { 3458, 10, -3 }, { 125084, 10, -4 }, { 114458, 10, -4 }, { 8021, 10, -3 }, { 85583, 10, -4 }, { 138292, 10, -4 }, { 41548, 10, -4 }, { 116853, 10, -4 }, { 10619, 10, -3 }, { 129593, 10, -4 }, { 13414, 10, -3 }, { 126643, 10, -4 }, { 96835, 10, -4 }, { 97947, 10, -4 }, { 106644, 10, -4 } }, y { { 12376, 10, -4 }, { -19148, 10, -4 }, { 24423, 10, -4 }, { -20128, 10, -4 }, { -21491, 10, -4 }, { -30146, 10, -4 }, { 22435, 10, -4 }, { -225, 10, -4 }, { 32621, 10, -4 }, { 4775, 10, -4 }, { 29646, 10, -4 }, { -5229, 10, -4 }, { 14984, 10, -4 }, { 4775, 10, -4 }, { 35919, 10, -4 }, { 14775, 10, -4 }, { 14727, 10, -4 }, { -1064, 10, -3 }, { 36857, 10, -4 }, { -293, 10, -4 }, { 20122, 10, -4 }, { 14775, 10, -4 }, { 4567, 10, -4 }, { -571, 10, -4 }, { 29214, 10, -4 }, { 19775, 10, -4 }, { 5039, 10, -4 }, { -11711, 10, -4 }, { 3019, 10, -3 }, { 46313, 10, -4 }, { 19844, 10, -4 }, { 20428, 10, -4 }, { -15917, 10, -4 }, { 4602, 10, -3 }, { 11823, 10, -4 }, { 31021, 10, -4 }, { -10709, 10, -4 }, { 36622, 10, -4 }, { 301, 10, -3 }, { -13935, 10, -4 }, { -22033, 10, -4 }, { 35468, 10, -4 }, { 21678, 10, -4 }, { -13239, 10, -4 }, { 44514, 10, -4 }, { 3026, 10, -3 }, { -4449, 10, -4 }, { -26019, 10, -4 }, { -39422, 10, -4 }, { -28994, 10, -4 }, { 38868, 10, -4 }, { -10946, 10, -4 }, { 48923, 10, -4 }, { 7062, 10, -4 }, { 47587, 10, -4 }, { 3291, 10, -3 }, { -53291, 10, -4 }, { -21101, 10, -4 }, { -3616, 10, -3 }, { 49216, 10, -4 }, { -3052, 10, -4 }, { 49645, 10, -4 }, { 257, 10, -2 }, { -36984, 10, -4 }, { -47373, 10, -4 }, { -31105, 10, -4 }, { 45346, 10, -4 }, { 1634, 10, -3 }, { -196, 10, -4 }, { -8522, 10, -4 }, { -25121, 10, -4 }, { -18675, 10, -4 }, { 33905, 10, -4 }, { 46315, 10, -4 }, { 12037, 10, -4 }, { 222, 10, -3 }, { 40881, 10, -4 }, { 53291, 10, -4 }, { 20276, 10, -4 }, { 10459, 10, -4 }, { 2656, 10, -4 }, { -22375, 10, -4 }, { 50574, 10, -4 }, { 19487, 10, -4 }, { -6527, 10, -4 }, { -22603, 10, -4 }, { -14269, 10, -4 }, { -20893, 10, -4 }, { -15179, 10, -4 }, { -1981, 10, -3 }, { -19112, 10, -4 }, { -38056, 10, -4 }, { 27895, 10, -4 }, { 48, 10, -1 }, { 12527, 10, -4 }, { -3377, 10, -4 }, { 39196, 10, -4 }, { 59301, 10, -4 }, { 25873, 10, -4 }, { 9969, 10, -4 }, { -1585, 10, -4 }, { 3749, 10, -4 }, { -26882, 10, -4 }, { -16276, 10, -4 }, { 54899, 10, -4 }, { 24595, 10, -4 }, { -19392, 10, -4 }, { -25395, 10, -4 }, { -25134, 10, -4 }, { -17637, 10, -4 }, { -1309, 10, -3 }, { -34263, 10, -4 }, { -42961, 10, -4 }, { -41849, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-down, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 45, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 67, 68, 69, 70, 71, 73, 74, 75, 76, 77, 78, 79, 80, 85, 85, 86, 86, 87, 88 }, aid2 { 17, 18, 19, 20, 38, 39, 21, 23, 22, 24, 25, 30, 26, 31, 27, 32, 28, 33, 34, 36, 35, 37, 22, 25, 26, 24, 27, 28, 29, 29, 40, 41, 42, 34, 45, 35, 46, 36, 47, 37, 48, 53, 54, 51, 52, 73, 74, 75, 76, 41, 49, 50, 45, 46, 55, 56, 49, 57, 50, 58, 59, 59, 57, 60, 58, 61, 60, 62, 61, 63, 56, 62, 63, 65, 66, 64, 69, 70, 67, 68, 65, 66, 71, 72, 68, 69, 70, 71, 72, 72, 77, 78, 79, 80, 83, 83, 84, 84, 87, 89, 88, 90, 90, 89 } } } } } }, 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 { 618, 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 6 }, { 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 4 }, { 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 '00000371E07C38000000000000000000000018300001020408103060C1 020408000000015000001A00000000000E04A09802320E80000400880220D20800020800202000 0888010608880C273284351A82302025C01108A807C8C8F08FC100010000080000820002000010 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/C86H22O6/c1-89-21-13-18-16-92-80(88)82(20-11-7-4-8- 12-20)84-72-56-45-34-27-26-30-23-24-29-25-28(23)39-48-37(30)44-33(26)35-36(34) 47-43-46(35)57-55(44)71-59(48)61-50(39)41-32(25)42-51-40(29)49(38(45)31(24)27) 60(72)62(51)74-64-53(42)52(41)63-67-68(64)78(86(74,82)84)70-66(76(84)58(47)56) 54(43)65-69(70)77(67)85(73(61)63)81(83(71,85)75(57)65,19-9-5-3-6-10-19)79(87)9 1-15-17(21)14-22(18)90-2/h3-14H,15-16H2,1-2H3/t81-,82+,83?,84?,85?,86?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "UKHVSEZVXMJKSG-NJFPBKJXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 165, 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 { 1150141638, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C86H22O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 115109128, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC2=C(C=C1COC(=O)C3(C45C36C7=C8C9=C1C3=C%10C%11=C%12C%1 3=C%14C%15=C%12C3=C9C3=C7C7=C4C4=C9C%12=C%16C%17=C%18C%19=C%16C4=C5C4=C5C6=C8C 6=C1C1=C%10C8=C%11C%10=C%13C(=C%12C%14=C9C7=C%153)C%17=C%10C3=C8C78C1(C6=C5C(= C%194)C7=C%183)C8(C(=O)OC2)C1=CC=CC=C1)C1=CC=CC=C1)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC2=C(C=C1COC(=O)[C@@]3(C45C36C7=C8C9=C1C3=C%10C%11=C%1 2C%13=C%14C%15=C%12C3=C9C3=C7C7=C4C4=C9C%12=C%16C%17=C%18C%19=C%16C4=C5C4=C5C6 =C8C6=C1C1=C%10C8=C%11C%10=C%13C(=C%12C%14=C9C7=C%153)C%17=C%10C3=C8C78C1(C6=C 5C(=C%194)C7=C%183)[C@]8(C(=O)OC2)C1=CC=CC=C1)C1=CC=CC=C1)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 { 711, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1150141638, 10, -6 } } }, count { heavy-atom 92, 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 } }