PC-Compound ::= { id { id cid 16129869 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 57, 58, 59, 59, 60, 61, 61, 63, 64, 65, 69, 71, 72, 72, 73, 75, 77 }, aid2 { 34, 35, 31, 37, 32, 38, 33, 39, 35, 86, 36, 50, 37, 38, 56, 66, 55, 68, 39, 50, 58, 91, 60, 92, 62, 93, 63, 95, 65, 94, 64, 96, 67, 97, 66, 69, 98, 70, 99, 71, 100, 68, 73, 101, 74, 102, 75, 103, 76, 104, 77, 105, 78, 106, 32, 34, 79, 33, 80, 35, 81, 36, 82, 83, 84, 85, 40, 41, 42, 43, 57, 44, 59, 45, 61, 47, 60, 45, 63, 64, 48, 49, 55, 49, 58, 51, 56, 66, 53, 52, 68, 54, 65, 54, 72, 71, 62, 67, 69, 87, 62, 73, 88, 70, 75, 89, 74, 76, 67, 70, 77, 78, 90, 74, 76, 78 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, double, single, double, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double } }, stereo { tetrahedral { center 31, above 2, top 32, bottom 34, below 79, parity any, type tetrahedral }, tetrahedral { center 32, above 3, top 31, bottom 33, below 80, parity any, type tetrahedral }, tetrahedral { center 33, above 4, top 32, bottom 35, below 81, parity any, type tetrahedral }, tetrahedral { center 34, above 1, top 31, bottom 36, below 82, parity any, type tetrahedral }, tetrahedral { center 35, above 1, top 5, bottom 33, below 83, 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 }, conformers { { x { { 43324, 10, -4 }, { 74732, 10, -4 }, { 69825, 10, -4 }, { 52505, 10, -4 }, { 34803, 10, -4 }, { 38933, 10, -4 }, { 91741, 10, -4 }, { 69825, 10, -4 }, { 92185, 10, -4 }, { 102794, 10, -4 }, { 61165, 10, -4 }, { 2974, 10, -3 }, { 128176, 10, -4 }, { 106585, 10, -4 }, { 129693, 10, -4 }, { 87309, 10, -4 }, { 63187, 10, -4 }, { 78703, 10, -4 }, { 77509, 10, -4 }, { 9925, 10, -3 }, { 77291, 10, -4 }, { 88913, 10, -4 }, { 57147, 10, -4 }, { 81819, 10, -4 }, { 105127, 10, -4 }, { 105127, 10, -4 }, { 43305, 10, -4 }, { 61044, 10, -4 }, { 38243, 10, -4 }, { 24559, 10, -4 }, { 61326, 10, -4 }, { 61165, 10, -4 }, { 52505, 10, -4 }, { 52345, 10, -4 }, { 43405, 10, -4 }, { 43429, 10, -4 }, { 88211, 10, -4 }, { 69825, 10, -4 }, { 61165, 10, -4 }, { 99889, 10, -4 }, { 78486, 10, -4 }, { 61165, 10, -4 }, { 108143, 10, -4 }, { 78486, 10, -4 }, { 69825, 10, -4 }, { 104148, 10, -4 }, { 111829, 10, -4 }, { 9385, 10, -3 }, { 110432, 10, -4 }, { 39482, 10, -4 }, { 80967, 10, -4 }, { 6729, 10, -3 }, { 44999, 10, -4 }, { 54719, 10, -4 }, { 113967, 10, -4 }, { 89373, 10, -4 }, { 90346, 10, -4 }, { 119239, 10, -4 }, { 87425, 10, -4 }, { 103019, 10, -4 }, { 52065, 10, -4 }, { 12011, 10, -3 }, { 87425, 10, -4 }, { 69986, 10, -4 }, { 70838, 10, -4 }, { 100757, 10, -4 }, { 79459, 10, -4 }, { 91789, 10, -4 }, { 87163, 10, -4 }, { 93134, 10, -4 }, { 50847, 10, -4 }, { 35925, 10, -4 }, { 96486, 10, -4 }, { 96486, 10, -4 }, { 51985, 10, -4 }, { 61006, 10, -4 }, { 41135, 10, -4 }, { 34105, 10, -4 }, { 63547, 10, -4 }, { 66558, 10, -4 }, { 4716, 10, -3 }, { 46233, 10, -4 }, { 38006, 10, -4 }, { 40663, 10, -4 }, { 48802, 10, -4 }, { 29398, 10, -4 }, { 86092, 10, -4 }, { 87353, 10, -4 }, { 46732, 10, -4 }, { 31075, 10, -4 }, { 133356, 10, -4 }, { 112443, 10, -4 }, { 13113, 10, -3 }, { 64273, 10, -4 }, { 92642, 10, -4 }, { 78775, 10, -4 }, { 71638, 10, -4 }, { 73375, 10, -4 }, { 82737, 10, -4 }, { 5493, 10, -3 }, { 110508, 10, -4 }, { 110508, 10, -4 }, { 37948, 10, -4 }, { 55687, 10, -4 }, { 32207, 10, -4 }, { 2, 10, 0 } }, y { { 6353, 10, -4 }, { 9161, 10, -4 }, { 21838, 10, -4 }, { 31838, 10, -4 }, { 21869, 10, -4 }, { -22159, 10, -4 }, { 16157, 10, -4 }, { 41838, 10, -4 }, { -40817, 10, -4 }, { -53366, 10, -4 }, { 26838, 10, -4 }, { -38087, 10, -4 }, { -26544, 10, -4 }, { -29056, 10, -4 }, { -43776, 10, -4 }, { 62184, 10, -4 }, { -47585, 10, -4 }, { 67152, 10, -4 }, { -39122, 10, -4 }, { -25923, 10, -4 }, { -13925, 10, -4 }, { -2929, 10, -3 }, { -74861, 10, -4 }, { -57628, 10, -4 }, { 31596, 10, -4 }, { 52079, 10, -4 }, { 67289, 10, -4 }, { 7753, 10, -3 }, { -78576, 10, -4 }, { -65015, 10, -4 }, { 6423, 10, -4 }, { 16838, 10, -4 }, { 21838, 10, -4 }, { 1145, 10, -4 }, { 16769, 10, -4 }, { -9235, 10, -4 }, { 6801, 10, -4 }, { 31838, 10, -4 }, { 36838, 10, -4 }, { -332, 10, -4 }, { 36838, 10, -4 }, { 46838, 10, -4 }, { -11245, 10, -4 }, { 46838, 10, -4 }, { 51838, 10, -4 }, { -50191, 10, -4 }, { -24423, 10, -4 }, { -59201, 10, -4 }, { -38035, 10, -4 }, { -35831, 10, -4 }, { -63814, 10, -4 }, { -63389, 10, -4 }, { -48353, 10, -4 }, { -57985, 10, -4 }, { -48719, 10, -4 }, { -50339, 10, -4 }, { -2958, 10, -4 }, { -3103, 10, -3 }, { 31491, 10, -4 }, { -19713, 10, -4 }, { 51906, 10, -4 }, { -4092, 10, -3 }, { 52184, 10, -4 }, { 62253, 10, -4 }, { -54024, 10, -4 }, { -35809, 10, -4 }, { -4893, 10, -3 }, { -58399, 10, -4 }, { -12331, 10, -4 }, { -20225, 10, -4 }, { -67095, 10, -4 }, { -52307, 10, -4 }, { 3663, 10, -3 }, { 47046, 10, -4 }, { 62322, 10, -4 }, { 6753, 10, -3 }, { -69003, 10, -4 }, { -62036, 10, -4 }, { 634, 10, -4 }, { 13779, 10, -4 }, { 24979, 10, -4 }, { 104, 10, -4 }, { 13721, 10, -4 }, { -3686, 10, -4 }, { -12328, 10, -4 }, { 18831, 10, -4 }, { 1553, 10, -4 }, { 25292, 10, -4 }, { 48744, 10, -4 }, { -48445, 10, -4 }, { -29951, 10, -4 }, { -31086, 10, -4 }, { -49807, 10, -4 }, { -41481, 10, -4 }, { 65346, 10, -4 }, { 73352, 10, -4 }, { -37129, 10, -4 }, { -9119, 10, -4 }, { -29834, 10, -4 }, { -80651, 10, -4 }, { 34676, 10, -4 }, { 49, 10, -1 }, { 64168, 10, -4 }, { 80651, 10, -4 }, { -7999, 10, -3 }, { -60813, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, 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 }, aid1 { 9, 9, 10, 10, 31, 32, 33, 34, 35, 40, 40, 41, 41, 42, 42, 43, 44, 45, 46, 46, 46, 47, 47, 48, 48, 49, 51, 51, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 65, 69, 71, 72, 73, 75, 77 }, aid2 { 56, 66, 55, 68, 2, 3, 4, 36, 5, 43, 57, 44, 59, 45, 61, 60, 63, 64, 48, 49, 55, 49, 58, 51, 56, 66, 52, 68, 65, 54, 72, 71, 62, 67, 69, 62, 73, 70, 75, 74, 76, 67, 70, 77, 78, 74, 76, 78 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 238, 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 30 }, { 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 17 }, { 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 '00000371E07C3E000000000000000000000000000000000000003468D1 830000000000915400001A00000800000C14B09803300E80000600880220D20800020800242000 0088010688C81D373286341A827B23A5C0150FB987CAECFCCEA000030800184000400006100030 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22- 24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52 )28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11( 50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,4 8-64,71H,5H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ZJVUMAFASBFUBG-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 { 17, 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 { 1084066539, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C48H28O30" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 108471792, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O )O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C( =O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O )O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C( =O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O" }, { 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 { 511, 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 { 1084066539, 10, -6 } } }, count { heavy-atom 78, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 938 } }