PC-Compound ::= { id { id cid 22835161 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 84, 85, 85, 85, 86, 86, 86, 89, 89, 89, 90, 90, 90 }, aid2 { 87, 89, 88, 90, 87, 88, 6, 13, 14, 15, 16, 8, 13, 17, 14, 18, 10, 17, 21, 18, 22, 12, 15, 23, 16, 24, 37, 38, 33, 34, 41, 42, 20, 21, 28, 22, 29, 43, 44, 25, 45, 26, 46, 26, 35, 36, 28, 29, 30, 47, 48, 39, 40, 32, 35, 39, 36, 40, 37, 49, 38, 50, 51, 52, 55, 56, 53, 54, 43, 55, 44, 56, 57, 58, 49, 51, 50, 52, 53, 57, 54, 58, 59, 60, 61, 62, 61, 62, 65, 66, 63, 64, 63, 65, 64, 66, 67, 68, 67, 68, 69, 91, 70, 92, 71, 93, 72, 94, 71, 73, 72, 74, 95, 96, 75, 76, 77, 78, 79, 97, 80, 98, 81, 99, 82, 100, 83, 101, 83, 102, 84, 103, 84, 104, 85, 86, 87, 105, 106, 88, 107, 108, 109, 110, 111, 112, 113, 114 }, order { single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, double, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 65, above 55, top 59, bottom 69, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 66, above 56, top 70, bottom 60, below 92, parity counterclockwise, type tetrahedral }, tetrahedral { center 67, above 61, top 71, bottom 63, below 93, parity counterclockwise, type tetrahedral }, tetrahedral { center 68, above 62, top 72, bottom 64, below 94, 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, 113, 114 }, conformers { { x { { 52901, 10, -4 }, { 108037, 10, -4 }, { 65046, 10, -4 }, { 110477, 10, -4 }, { 100161, 10, -4 }, { 9059, 10, -3 }, { 111951, 10, -4 }, { 102756, 10, -4 }, { 93533, 10, -4 }, { 98253, 10, -4 }, { 69513, 10, -4 }, { 72849, 10, -4 }, { 101391, 10, -4 }, { 100093, 10, -4 }, { 79457, 10, -4 }, { 82234, 10, -4 }, { 114393, 10, -4 }, { 98877, 10, -4 }, { 75271, 10, -4 }, { 66465, 10, -4 }, { 85147, 10, -4 }, { 76065, 10, -4 }, { 59486, 10, -4 }, { 64288, 10, -4 }, { 51902, 10, -4 }, { 53668, 10, -4 }, { 363, 10, -2 }, { 66791, 10, -4 }, { 58009, 10, -4 }, { 32627, 10, -4 }, { 32859, 10, -4 }, { 38714, 10, -4 }, { 78408, 10, -4 }, { 82932, 10, -4 }, { 36904, 10, -4 }, { 48691, 10, -4 }, { 98227, 10, -4 }, { 92056, 10, -4 }, { 25467, 10, -4 }, { 36396, 10, -4 }, { 104879, 10, -4 }, { 90158, 10, -4 }, { 87316, 10, -4 }, { 81327, 10, -4 }, { 60072, 10, -4 }, { 65226, 10, -4 }, { 57783, 10, -4 }, { 55526, 10, -4 }, { 69129, 10, -4 }, { 74236, 10, -4 }, { 40391, 10, -4 }, { 56217, 10, -4 }, { 2, 10, 0 }, { 44086, 10, -4 }, { 114142, 10, -4 }, { 92353, 10, -4 }, { 80286, 10, -4 }, { 72473, 10, -4 }, { 61452, 10, -4 }, { 76461, 10, -4 }, { 20582, 10, -4 }, { 53992, 10, -4 }, { 51113, 10, -4 }, { 70226, 10, -4 }, { 68284, 10, -4 }, { 86269, 10, -4 }, { 42141, 10, -4 }, { 60226, 10, -4 }, { 58306, 10, -4 }, { 79486, 10, -4 }, { 49214, 10, -4 }, { 69914, 10, -4 }, { 55799, 10, -4 }, { 83216, 10, -4 }, { 46162, 10, -4 }, { 6293, 10, -3 }, { 93117, 10, -4 }, { 77046, 10, -4 }, { 43655, 10, -4 }, { 60422, 10, -4 }, { 96847, 10, -4 }, { 80776, 10, -4 }, { 50785, 10, -4 }, { 90677, 10, -4 }, { 48278, 10, -4 }, { 94407, 10, -4 }, { 55408, 10, -4 }, { 104307, 10, -4 }, { 60032, 10, -4 }, { 117937, 10, -4 }, { 72042, 10, -4 }, { 94769, 10, -4 }, { 36014, 10, -4 }, { 51726, 10, -4 }, { 45671, 10, -4 }, { 7005, 10, -3 }, { 41741, 10, -4 }, { 68904, 10, -4 }, { 96942, 10, -4 }, { 70908, 10, -4 }, { 3768, 10, -3 }, { 64843, 10, -4 }, { 102985, 10, -4 }, { 76951, 10, -4 }, { 42637, 10, -4 }, { 44765, 10, -4 }, { 94612, 10, -4 }, { 8834, 10, -3 }, { 55684, 10, -4 }, { 64452, 10, -4 }, { 64379, 10, -4 }, { 118811, 10, -4 }, { 124075, 10, -4 }, { 117064, 10, -4 } }, y { { -88717, 10, -4 }, { 94319, 10, -4 }, { -76367, 10, -4 }, { 77172, 10, -4 }, { 11208, 10, -4 }, { 6885, 10, -4 }, { 45928, 10, -4 }, { 42644, 10, -4 }, { 70166, 10, -4 }, { 6148, 10, -3 }, { -1062, 10, -4 }, { 8726, 10, -4 }, { 21654, 10, -4 }, { 33109, 10, -4 }, { -4039, 10, -4 }, { 13245, 10, -4 }, { 55382, 10, -4 }, { 51752, 10, -4 }, { 75828, 10, -4 }, { 71336, 10, -4 }, { 75401, 10, -4 }, { 69054, 10, -4 }, { -3595, 10, -4 }, { 1466, 10, -3 }, { 3435, 10, -4 }, { 13625, 10, -4 }, { 54655, 10, -4 }, { 81008, 10, -4 }, { 6625, 10, -3 }, { 44968, 10, -4 }, { 16765, 10, -4 }, { 25164, 10, -4 }, { -14421, 10, -4 }, { 23638, 10, -4 }, { 7359, 10, -4 }, { 22171, 10, -4 }, { -7847, 10, -4 }, { 27328, 10, -4 }, { 37385, 10, -4 }, { 3532, 10, -3 }, { 62394, 10, -4 }, { 5644, 10, -3 }, { 8519, 10, -3 }, { 60707, 10, -4 }, { -14013, 10, -4 }, { 25034, 10, -4 }, { 72451, 10, -4 }, { 567, 10, -2 }, { -19195, 10, -4 }, { 29373, 10, -4 }, { -2368, 10, -4 }, { 29373, 10, -4 }, { 28635, 10, -4 }, { 42345, 10, -4 }, { 36109, 10, -4 }, { 46881, 10, -4 }, { 9234, 10, -3 }, { 56488, 10, -4 }, { -26206, 10, -4 }, { 39122, 10, -4 }, { 18334, 10, -4 }, { 39122, 10, -4 }, { -27298, 10, -4 }, { 4694, 10, -3 }, { -34061, 10, -4 }, { 39188, 10, -4 }, { -22044, 10, -4 }, { 4694, 10, -3 }, { -33302, 10, -4 }, { 46519, 10, -4 }, { -29123, 10, -4 }, { 49368, 10, -4 }, { -42983, 10, -4 }, { 55797, 10, -4 }, { -45652, 10, -4 }, { -49994, 10, -4 }, { 57206, 10, -4 }, { 63667, 10, -4 }, { -55332, 10, -4 }, { -59675, 10, -4 }, { 66484, 10, -4 }, { 72945, 10, -4 }, { -62344, 10, -4 }, { 74354, 10, -4 }, { -72024, 10, -4 }, { 83632, 10, -4 }, { -79036, 10, -4 }, { 85041, 10, -4 }, { -95728, 10, -4 }, { 95728, 10, -4 }, { -41685, 10, -4 }, { 39245, 10, -4 }, { -27936, 10, -4 }, { 4694, 10, -3 }, { -3421, 10, -3 }, { 55567, 10, -4 }, { -41305, 10, -4 }, { -48339, 10, -4 }, { 52327, 10, -4 }, { 62793, 10, -4 }, { -56987, 10, -4 }, { -64022, 10, -4 }, { 67358, 10, -4 }, { 77824, 10, -4 }, { -69452, 10, -4 }, { -77133, 10, -4 }, { 89829, 10, -4 }, { 84911, 10, -4 }, { -100149, 10, -4 }, { -100075, 10, -4 }, { -91307, 10, -4 }, { 8959, 10, -3 }, { 96602, 10, -4 }, { 101866, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 57, 58, 59, 60, 65, 66, 67, 68, 73, 73, 74, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, aid2 { 6, 13, 14, 15, 16, 8, 13, 17, 14, 18, 10, 17, 21, 18, 22, 12, 15, 23, 16, 24, 37, 38, 33, 34, 41, 42, 20, 21, 28, 22, 29, 43, 44, 25, 45, 26, 46, 26, 35, 36, 28, 29, 30, 47, 48, 39, 40, 32, 35, 39, 36, 40, 37, 49, 38, 50, 51, 52, 55, 56, 53, 54, 43, 55, 44, 56, 57, 58, 49, 51, 50, 52, 53, 57, 54, 58, 59, 60, 61, 62, 61, 62, 63, 64, 63, 64, 91, 92, 93, 94, 75, 76, 77, 78, 79, 80, 81, 82, 83, 83, 84, 84 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 444, 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 4 }, { 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 '00000371E07C38000000000000000000000000000001830408103060C1 830408000040015400001A00000000000D008098023208C0000400880220D20800020000200000 08880100008808203280151080200024C00108880788C8E08EC000020000100000800004000020 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/C86H24O4/c1-89-23(87)11-15-3-7-17(8-4-15)19-13-21-2 7-31-25(19)33-45-51-35(27)43-37-29(21)39-49-41(31)57-47(33)66-79-64(45)81-70(5 1)77-59(43)76-60-44-36-28-22-14-20(18-9-5-16(6-10-18)12-24(88)90-2)26-32(28)42 -50-40-30(22)38(44)54-62-56(40)73-69(50)85-75-58(42)48-34(26)46-52(36)71(78(60 )77)82(81)65(46)80(79)67(48)83(66)86(75)74(57)84(85)68(49)72(73)55(39)61(62)53 (37)63(54)76/h3-10,13-14,21-22,25-26H,11-12H2,1-2H3/t21-,22-,25-,26+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "LQOMOKHCXHKXKB-LIOHBJMPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 196, 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 { 1120167459, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C86H24O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 112110836, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)CC1=CC=C(C=C1)C2=CC3C4=C5C6=C7C3=C8C9=C1C3=C%10C%11=C %12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11C%17C(=CC%15C%11 =C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%16=C1C9=C4C2C% 16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C=C1)CC(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)CC1=CC=C(C=C1)C2=C[C@H]3C4=C5C6=C7C3=C8C9=C1C3=C%10C% 11=C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11[C@@H]%17C(= C[C@H]%15C%11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%1 6=C1C9=C4[C@@H]2C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C =C1)CC(=O)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 { 526, 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 { 1120167459, 10, -6 } } }, count { heavy-atom 90, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }