PC-Compound ::= { id { id cid 16150994 }, 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, 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, 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, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 39, 40, 40, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90 }, aid2 { 41, 82, 42, 81, 43, 80, 44, 79, 44, 43, 42, 41, 84, 88, 83, 87, 85, 89, 86, 90, 15, 17, 19, 23, 16, 18, 20, 24, 17, 21, 27, 18, 22, 28, 42, 44, 41, 43, 20, 25, 26, 26, 31, 25, 32, 29, 34, 30, 33, 29, 30, 36, 38, 35, 37, 40, 39, 36, 45, 35, 46, 37, 48, 38, 47, 53, 54, 50, 49, 45, 52, 46, 51, 55, 56, 51, 57, 52, 58, 57, 59, 58, 60, 62, 61, 60, 63, 59, 64, 61, 64, 62, 63, 65, 66, 67, 68, 69, 70, 71, 72, 70, 73, 69, 74, 72, 73, 71, 74, 75, 76, 76, 75, 78, 77, 77, 78, 78, 83, 97, 98, 84, 95, 96, 85, 93, 94, 86, 91, 92, 99, 100, 101, 102, 103, 104, 105, 106, 88, 107, 108, 109, 110, 90, 111, 112, 113, 114 }, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 16, top 18, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 17, bottom 21, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 18, bottom 22, 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 }, conformers { { x { { 36619, 10, -4 }, { 100083, 10, -4 }, { 72377, 10, -4 }, { 135842, 10, -4 }, { 123192, 10, -4 }, { 57273, 10, -4 }, { 115187, 10, -4 }, { 49268, 10, -4 }, { 115157, 10, -4 }, { 151358, 10, -4 }, { 57304, 10, -4 }, { 21103, 10, -4 }, { 9487, 10, -3 }, { 7727, 10, -3 }, { 103931, 10, -4 }, { 6861, 10, -3 }, { 103853, 10, -4 }, { 68608, 10, -4 }, { 85931, 10, -4 }, { 85931, 10, -4 }, { 103931, 10, -4 }, { 6861, 10, -3 }, { 90858, 10, -4 }, { 77431, 10, -4 }, { 7727, 10, -3 }, { 9487, 10, -3 }, { 111293, 10, -4 }, { 5951, 10, -3 }, { 80922, 10, -4 }, { 87311, 10, -4 }, { 109291, 10, -4 }, { 61697, 10, -4 }, { 68451, 10, -4 }, { 98906, 10, -4 }, { 54927, 10, -4 }, { 116927, 10, -4 }, { 5943, 10, -3 }, { 108848, 10, -4 }, { 96008, 10, -4 }, { 73, 10, -1 }, { 51782, 10, -4 }, { 105253, 10, -4 }, { 67208, 10, -4 }, { 120679, 10, -4 }, { 105771, 10, -4 }, { 63798, 10, -4 }, { 94576, 10, -4 }, { 71223, 10, -4 }, { 118871, 10, -4 }, { 49108, 10, -4 }, { 846, 10, -2 }, { 81266, 10, -4 }, { 45754, 10, -4 }, { 124045, 10, -4 }, { 114787, 10, -4 }, { 54636, 10, -4 }, { 116684, 10, -4 }, { 50814, 10, -4 }, { 124804, 10, -4 }, { 4327, 10, -3 }, { 91504, 10, -4 }, { 74789, 10, -4 }, { 46352, 10, -4 }, { 123718, 10, -4 }, { 111529, 10, -4 }, { 54078, 10, -4 }, { 133854, 10, -4 }, { 34167, 10, -4 }, { 62574, 10, -4 }, { 10263, 10, -3 }, { 4252, 10, -3 }, { 124484, 10, -4 }, { 134709, 10, -4 }, { 33044, 10, -4 }, { 11127, 10, -3 }, { 5563, 10, -3 }, { 42655, 10, -4 }, { 29917, 10, -4 }, { 147009, 10, -4 }, { 8332, 10, -3 }, { 89141, 10, -4 }, { 25452, 10, -4 }, { 152461, 10, -4 }, { 98351, 10, -4 }, { 7411, 10, -3 }, { 2, 10, 0 }, { 143871, 10, -4 }, { 131151, 10, -4 }, { 4131, 10, -3 }, { 2859, 10, -3 }, { 19264, 10, -4 }, { 30811, 10, -4 }, { 95036, 10, -4 }, { 85307, 10, -4 }, { 77424, 10, -4 }, { 87154, 10, -4 }, { 153197, 10, -4 }, { 14165, 10, -3 }, { 158023, 10, -4 }, { 146315, 10, -4 }, { 93648, 10, -4 }, { 100015, 10, -4 }, { 78813, 10, -4 }, { 72446, 10, -4 }, { 14438, 10, -4 }, { 26146, 10, -4 }, { 145842, 10, -4 }, { 138964, 10, -4 }, { 130709, 10, -4 }, { 128081, 10, -4 }, { 41752, 10, -4 }, { 4438, 10, -3 }, { 26619, 10, -4 }, { 33496, 10, -4 } }, y { { -7008, 10, -4 }, { 48151, 10, -4 }, { -48151, 10, -4 }, { 7008, 10, -4 }, { 24041, 10, -4 }, { -33252, 10, -4 }, { 33252, 10, -4 }, { -24041, 10, -4 }, { -6984, 10, -3 }, { -38376, 10, -4 }, { 6984, 10, -3 }, { 38376, 10, -4 }, { 10034, 10, -4 }, { -10312, 10, -4 }, { 4896, 10, -4 }, { -5312, 10, -4 }, { 15317, 10, -4 }, { -15317, 10, -4 }, { 4688, 10, -4 }, { -5312, 10, -4 }, { -552, 10, -3 }, { 4688, 10, -4 }, { 19127, 10, -4 }, { -20727, 10, -4 }, { 9688, 10, -4 }, { -10659, 10, -4 }, { 12348, 10, -4 }, { -10381, 10, -4 }, { 18931, 10, -4 }, { -21799, 10, -4 }, { -1433, 10, -3 }, { 11682, 10, -4 }, { -26005, 10, -4 }, { 25831, 10, -4 }, { 4394, 10, -4 }, { -7247, 10, -4 }, { -20797, 10, -4 }, { 22533, 10, -4 }, { -2734, 10, -3 }, { 2476, 10, -3 }, { -14362, 10, -4 }, { 32111, 10, -4 }, { -32111, 10, -4 }, { 14362, 10, -4 }, { -24022, 10, -4 }, { 2129, 10, -3 }, { 34914, 10, -4 }, { -36106, 10, -4 }, { 19504, 10, -4 }, { -19326, 10, -4 }, { 3623, 10, -3 }, { -39082, 10, -4 }, { -562, 10, -4 }, { 433, 10, -4 }, { -28698, 10, -4 }, { 25218, 10, -4 }, { 29817, 10, -4 }, { -29671, 10, -4 }, { 10876, 10, -4 }, { -10688, 10, -4 }, { -38094, 10, -4 }, { 36348, 10, -4 }, { 19673, 10, -4 }, { -23861, 10, -4 }, { 38393, 10, -4 }, { -39564, 10, -4 }, { 15979, 10, -4 }, { -15504, 10, -4 }, { -45593, 10, -4 }, { 42967, 10, -4 }, { 9969, 10, -4 }, { -12297, 10, -4 }, { 26333, 10, -4 }, { -25742, 10, -4 }, { -39259, 10, -4 }, { 36436, 10, -4 }, { -32701, 10, -4 }, { -58, 10, -2 }, { -5613, 10, -4 }, { -60968, 10, -4 }, { 60968, 10, -4 }, { 5613, 10, -4 }, { -21559, 10, -4 }, { -68588, 10, -4 }, { 68588, 10, -4 }, { 21559, 10, -4 }, { -53474, 10, -4 }, { -64529, 10, -4 }, { 64529, 10, -4 }, { 53474, 10, -4 }, { 6001, 10, -4 }, { 8731, 10, -4 }, { 62887, 10, -4 }, { 56095, 10, -4 }, { -62887, 10, -4 }, { -56095, 10, -4 }, { -6001, 10, -4 }, { -8731, 10, -4 }, { -24298, 10, -4 }, { -22375, 10, -4 }, { -72628, 10, -4 }, { -62616, 10, -4 }, { 72628, 10, -4 }, { 62616, 10, -4 }, { 24298, 10, -4 }, { 22375, 10, -4 }, { -59352, 10, -4 }, { -49683, 10, -4 }, { -70713, 10, -4 }, { -59142, 10, -4 }, { 70713, 10, -4 }, { 59142, 10, -4 }, { 59352, 10, -4 }, { 49683, 10, -4 } }, style { annotation { 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, aromatic }, aid1 { 13, 14, 15, 16, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 39, 40, 40, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, aid2 { 23, 24, 27, 28, 20, 25, 26, 26, 31, 25, 32, 29, 34, 30, 33, 29, 30, 36, 38, 35, 37, 40, 39, 36, 45, 35, 46, 37, 48, 38, 47, 53, 54, 50, 49, 45, 52, 46, 51, 55, 56, 51, 57, 52, 58, 57, 59, 58, 60, 62, 61, 60, 63, 59, 64, 61, 64, 62, 63, 65, 66, 67, 68, 69, 70, 71, 72, 70, 73, 69, 74, 72, 73, 71, 74, 75, 76, 76, 75, 78, 77, 77, 78, 78 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 605, 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 12 }, { 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 0 }, { 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 '00000371E07C3C00000000000000000000001830000102040810204081 020408000000000000001A00000000000E00A08002000800000400880200D00800000000200000 00080100000809001608000002000005A0000A800388C8E08F8000000000000000000000000000 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/C78H24O12/c79-69-77-71(81)89-11-7-85-3-4-86-8-12-90 -72(82)78(70(80)88-10-6-84-2-1-83-5-9-87-69)74-62-50-42-34-26-18-13-14-16-19-2 3-17(14)25-21-15(13)20-24(18)36(42)44-38-27(20)31-29(21)39-33(25)41-35(23)43-3 7-28(19)32-30(22(16)26)40(34)54(62)56-46(32)47(37)57-60(66(56)74)67-68-59-58(6 4(52(44)50)76(68,74)78)48(38)45(31)55-53(39)61-49(41)51(43)63(57)75(67,77)73(6 1,77)65(55)59/h1-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "VPNOKKGMRGHJKD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 124, 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 { 1152126776, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C78H24O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 115301796, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C4(C(=O)OCCO1)C56C47C8=C9 C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C5=C9C1=C 6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C 1%11" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C4(C(=O)OCCO1)C56C47C8=C9 C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C5=C9C1=C 6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C 1%11" }, { 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 { 142, 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 { 1152126776, 10, -6 } } }, count { heavy-atom 90, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }