PC-Compound ::= { id { id cid 16155069 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 57, 57, 58, 58, 58, 59, 59, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 78 }, aid2 { 35, 36, 6, 8, 9, 10, 5, 7, 11, 15, 7, 12, 16, 8, 17, 18, 25, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 23, 33, 24, 34, 23, 29, 24, 30, 27, 29, 28, 30, 37, 38, 58, 79, 80, 59, 81, 82, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 83, 84, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 56, 57, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 71, 85, 86, 72, 87, 88, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 73, 89, 90, 74, 91, 92, 75, 76, 77, 78, 77, 93, 78, 94, 95, 96 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 6, bottom 26, below 36, 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 }, conformers { { x { { 4795, 10, -3 }, { 102467, 10, -4 }, { 85774, 10, -4 }, { 72187, 10, -4 }, { 63526, 10, -4 }, { 86215, 10, -4 }, { 63524, 10, -4 }, { 94647, 10, -4 }, { 89786, 10, -4 }, { 72347, 10, -4 }, { 80847, 10, -4 }, { 63526, 10, -4 }, { 80847, 10, -4 }, { 72187, 10, -4 }, { 72347, 10, -4 }, { 54426, 10, -4 }, { 103764, 10, -4 }, { 7847, 10, -3 }, { 98847, 10, -4 }, { 63367, 10, -4 }, { 89786, 10, -4 }, { 54426, 10, -4 }, { 106209, 10, -4 }, { 68316, 10, -4 }, { 69433, 10, -4 }, { 10449, 10, -3 }, { 82228, 10, -4 }, { 48558, 10, -4 }, { 98847, 10, -4 }, { 54346, 10, -4 }, { 63367, 10, -4 }, { 54346, 10, -4 }, { 98192, 10, -4 }, { 78011, 10, -4 }, { 57925, 10, -4 }, { 94095, 10, -4 }, { 111844, 10, -4 }, { 58364, 10, -4 }, { 104207, 10, -4 }, { 44212, 10, -4 }, { 8401, 10, -3 }, { 39411, 10, -4 }, { 66139, 10, -4 }, { 44037, 10, -4 }, { 11972, 10, -3 }, { 69356, 10, -4 }, { 100687, 10, -4 }, { 36613, 10, -4 }, { 118961, 10, -4 }, { 601, 10, -2 }, { 76182, 10, -4 }, { 37403, 10, -4 }, { 46352, 10, -4 }, { 88983, 10, -4 }, { 79498, 10, -4 }, { 78572, 10, -4 }, { 3235, 10, -3 }, { 78134, 10, -4 }, { 112256, 10, -4 }, { 85438, 10, -4 }, { 38731, 10, -4 }, { 68548, 10, -4 }, { 28845, 10, -4 }, { 36818, 10, -4 }, { 27984, 10, -4 }, { 21458, 10, -4 }, { 58109, 10, -4 }, { 28569, 10, -4 }, { 2, 10, 0 }, { 22777, 10, -4 }, { 88419, 10, -4 }, { 116865, 10, -4 }, { 98857, 10, -4 }, { 117676, 10, -4 }, { 104854, 10, -4 }, { 108001, 10, -4 }, { 11113, 10, -3 }, { 114578, 10, -4 }, { 63351, 10, -4 }, { 73833, 10, -4 }, { 110131, 10, -4 }, { 101215, 10, -4 }, { 60639, 10, -4 }, { 88563, 10, -4 }, { 72916, 10, -4 }, { 80629, 10, -4 }, { 118447, 10, -4 }, { 107281, 10, -4 }, { 84789, 10, -4 }, { 88662, 10, -4 }, { 122747, 10, -4 }, { 11088, 10, -3 }, { 99939, 10, -4 }, { 112044, 10, -4 }, { 106349, 10, -4 }, { 120062, 10, -4 } }, y { { -9333, 10, -4 }, { 37597, 10, -4 }, { 1753, 10, -3 }, { -11909, 10, -4 }, { -6909, 10, -4 }, { 2752, 10, -3 }, { -16913, 10, -4 }, { 22143, 10, -4 }, { 8438, 10, -4 }, { 18506, 10, -4 }, { -6909, 10, -4 }, { 3091, 10, -4 }, { 3091, 10, -4 }, { 8091, 10, -4 }, { -22324, 10, -4 }, { -11977, 10, -4 }, { 20936, 10, -4 }, { 34628, 10, -4 }, { 3299, 10, -4 }, { 23784, 10, -4 }, { -12256, 10, -4 }, { 816, 10, -3 }, { 10751, 10, -4 }, { 3283, 10, -3 }, { -25659, 10, -4 }, { 18335, 10, -4 }, { -23395, 10, -4 }, { 139, 10, -4 }, { -7117, 10, -4 }, { 18576, 10, -4 }, { -27602, 10, -4 }, { -22393, 10, -4 }, { 29829, 10, -4 }, { 44775, 10, -4 }, { -8628, 10, -4 }, { 32128, 10, -4 }, { -8844, 10, -4 }, { 35902, 10, -4 }, { -15926, 10, -4 }, { 21225, 10, -4 }, { -33718, 10, -4 }, { -4622, 10, -4 }, { -37703, 10, -4 }, { -2263, 10, -3 }, { 9279, 10, -4 }, { 5009, 10, -3 }, { -25619, 10, -4 }, { 14015, 10, -4 }, { -1164, 10, -4 }, { 4591, 10, -3 }, { -40678, 10, -4 }, { -14736, 10, -4 }, { -32785, 10, -4 }, { 47373, 10, -4 }, { 51106, 10, -4 }, { -51106, 10, -4 }, { 4656, 10, -4 }, { -31633, 10, -4 }, { 11187, 10, -4 }, { -42652, 10, -4 }, { 33662, 10, -4 }, { -47844, 10, -4 }, { -20206, 10, -4 }, { -36286, 10, -4 }, { -41687, 10, -4 }, { -1188, 10, -3 }, { -48668, 10, -4 }, { -3036, 10, -3 }, { -3168, 10, -3 }, { -2198, 10, -3 }, { -34006, 10, -4 }, { 1692, 10, -4 }, { -32447, 10, -4 }, { -8831, 10, -4 }, { -24358, 10, -4 }, { -27175, 10, -4 }, { -16483, 10, -4 }, { -18921, 10, -4 }, { -26864, 10, -4 }, { -21291, 10, -4 }, { 20909, 10, -4 }, { 13071, 10, -4 }, { -3053, 10, -4 }, { 34927, 10, -4 }, { -34981, 10, -4 }, { -25957, 10, -4 }, { 11517, 10, -4 }, { 7488, 10, -4 }, { -39032, 10, -4 }, { -2781, 10, -3 }, { -268, 10, -4 }, { 71, 10, -4 }, { -20579, 10, -4 }, { -31875, 10, -4 }, { -12535, 10, -4 }, { -21814, 10, -4 } }, style { annotation { 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 57, 57, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 74, 74, 75, 76 }, aid2 { 15, 16, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 23, 33, 24, 34, 23, 29, 24, 30, 27, 29, 28, 30, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 56, 57, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 75, 76, 77, 78, 77, 78 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 451, 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 2 }, { 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 2 }, { 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 '00000371E07C3000000000000000000000001830000183060C103060C1 830608000000015400001A00000000000E00A098023000C0000000880228528000020000200000 0888010000880820328011108020002080000888070888C08FC000020000100000800004000020 0001000008000000'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/C76H18O2/c77-11-71-9-1-3-13-5-7-14(8-6-13)4-2-10-72 (12-78)74-65-51-43-32-24-17-15-16-18-23(17)36(43)44-33-25(18)22-27-20(16)29-28 -19(15)26-21(24)30-37-45-34(26)39(28)49-50-40(29)35(27)46-38-31(22)42(33)54-58 -48(38)60-56(46)64(50)73(71)63(49)55(45)59-47(37)57(53(65)41(30)32)67(74)61-62 (70(60)76(71,73)69(59)61)68(58)75(72,74)66(54)52(44)51/h5-8,11-12H,1-4,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "BQSVNSNRYJSOTA-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 { 14, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 96213068, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C76H18O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 96295492, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=O)C=O)C =C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=O)C=O)C =C2" }, { 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 { 341, 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 { 96213068, 10, -5 } } }, count { heavy-atom 78, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }