PC-Compound ::= { id { id cid 11126005 }, 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, 115, 116, 117, 118, 119, 120 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86 }, aid2 { 19, 78, 19, 77, 20, 76, 20, 75, 8, 10, 15, 26, 7, 9, 16, 25, 12, 18, 19, 11, 17, 20, 10, 13, 14, 13, 23, 14, 24, 21, 22, 22, 28, 21, 27, 30, 32, 29, 31, 40, 39, 34, 33, 30, 36, 29, 35, 40, 72, 39, 71, 31, 37, 32, 38, 46, 45, 43, 44, 35, 41, 36, 42, 48, 47, 42, 50, 41, 49, 88, 87, 53, 54, 50, 52, 49, 51, 51, 55, 52, 56, 54, 55, 53, 56, 57, 58, 59, 60, 62, 61, 63, 64, 62, 66, 61, 65, 63, 66, 64, 65, 67, 68, 67, 68, 69, 70, 69, 70, 70, 73, 91, 92, 74, 89, 90, 81, 93, 94, 82, 95, 96, 80, 97, 98, 80, 99, 100, 79, 101, 102, 79, 103, 104, 83, 84, 85, 86, 82, 105, 106, 107, 108, 118, 119, 120, 115, 116, 117, 112, 113, 114, 109, 110, 111 }, order { 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, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 8, top 10, bottom 15, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 7, top 9, bottom 16, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 18, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 17, bottom 11, below 20, 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, 115, 116, 117, 118, 119, 120 }, conformers { { x { { 85309, 10, -4 }, { 90555, 10, -4 }, { 46731, 10, -4 }, { 41358, 10, -4 }, { 70846, 10, -4 }, { 62025, 10, -4 }, { 70685, 10, -4 }, { 61865, 10, -4 }, { 62025, 10, -4 }, { 70685, 10, -4 }, { 52844, 10, -4 }, { 79345, 10, -4 }, { 52925, 10, -4 }, { 79345, 10, -4 }, { 84272, 10, -4 }, { 52925, 10, -4 }, { 66814, 10, -4 }, { 70846, 10, -4 }, { 83167, 10, -4 }, { 48797, 10, -4 }, { 47057, 10, -4 }, { 88285, 10, -4 }, { 4271, 10, -3 }, { 88285, 10, -4 }, { 62953, 10, -4 }, { 69758, 10, -4 }, { 52844, 10, -4 }, { 84723, 10, -4 }, { 80726, 10, -4 }, { 56862, 10, -4 }, { 61865, 10, -4 }, { 76968, 10, -4 }, { 97345, 10, -4 }, { 37226, 10, -4 }, { 97345, 10, -4 }, { 35112, 10, -4 }, { 42535, 10, -4 }, { 102262, 10, -4 }, { 54323, 10, -4 }, { 77754, 10, -4 }, { 104707, 10, -4 }, { 35901, 10, -4 }, { 64638, 10, -4 }, { 7651, 10, -3 }, { 58598, 10, -4 }, { 82508, 10, -4 }, { 32724, 10, -4 }, { 102705, 10, -4 }, { 96289, 10, -4 }, { 44851, 10, -4 }, { 67855, 10, -4 }, { 74681, 10, -4 }, { 110342, 10, -4 }, { 24886, 10, -4 }, { 37229, 10, -4 }, { 99186, 10, -4 }, { 118218, 10, -4 }, { 47943, 10, -4 }, { 78007, 10, -4 }, { 67046, 10, -4 }, { 28775, 10, -4 }, { 11746, 10, -3 }, { 70996, 10, -4 }, { 77071, 10, -4 }, { 56608, 10, -4 }, { 87414, 10, -4 }, { 58337, 10, -4 }, { 83936, 10, -4 }, { 56502, 10, -4 }, { 65041, 10, -4 }, { 79055, 10, -4 }, { 61361, 10, -4 }, { 84806, 10, -4 }, { 66828, 10, -4 }, { 31851, 10, -4 }, { 37224, 10, -4 }, { 100086, 10, -4 }, { 9484, 10, -3 }, { 102228, 10, -4 }, { 29784, 10, -4 }, { 83566, 10, -4 }, { 76077, 10, -4 }, { 108967, 10, -4 }, { 111996, 10, -4 }, { 23102, 10, -4 }, { 2, 10, 0 }, { 80854, 10, -4 }, { 51182, 10, -4 }, { 57423, 10, -4 }, { 55725, 10, -4 }, { 78161, 10, -4 }, { 84757, 10, -4 }, { 88559, 10, -4 }, { 90537, 10, -4 }, { 67488, 10, -4 }, { 61037, 10, -4 }, { 25654, 10, -4 }, { 3098, 10, -3 }, { 40142, 10, -4 }, { 32343, 10, -4 }, { 10628, 10, -3 }, { 100909, 10, -4 }, { 91964, 10, -4 }, { 9975, 10, -3 }, { 89717, 10, -4 }, { 8589, 10, -3 }, { 80939, 10, -4 }, { 73602, 10, -4 }, { 18719, 10, -4 }, { 13934, 10, -4 }, { 21281, 10, -4 }, { 27715, 10, -4 }, { 18959, 10, -4 }, { 18489, 10, -4 }, { 113324, 10, -4 }, { 118052, 10, -4 }, { 110667, 10, -4 }, { 104386, 10, -4 }, { 113145, 10, -4 }, { 113547, 10, -4 } }, y { { -9996, 10, -4 }, { 6511, 10, -4 }, { 28447, 10, -4 }, { 11981, 10, -4 }, { 21908, 10, -4 }, { -3507, 10, -4 }, { -8507, 10, -4 }, { 27186, 10, -4 }, { 6493, 10, -4 }, { 11493, 10, -4 }, { 21977, 10, -4 }, { -3507, 10, -4 }, { 11561, 10, -4 }, { 6493, 10, -4 }, { 20932, 10, -4 }, { -8576, 10, -4 }, { 36232, 10, -4 }, { -18922, 10, -4 }, { -228, 10, -4 }, { 18662, 10, -4 }, { 354, 10, -3 }, { 1184, 10, -3 }, { 24627, 10, -4 }, { -8854, 10, -4 }, { 11442, 10, -4 }, { 6344, 10, -4 }, { -18992, 10, -4 }, { 31234, 10, -4 }, { -19994, 10, -4 }, { 39304, 10, -4 }, { -242, 10, -2 }, { 3803, 10, -3 }, { 6701, 10, -4 }, { 7158, 10, -4 }, { -3715, 10, -4 }, { 17417, 10, -4 }, { -19229, 10, -4 }, { 24338, 10, -4 }, { 4072, 10, -4 }, { 13737, 10, -4 }, { 14152, 10, -4 }, { -11334, 10, -4 }, { -34301, 10, -4 }, { 48177, 10, -4 }, { 49312, 10, -4 }, { -30316, 10, -4 }, { 27612, 10, -4 }, { -12525, 10, -4 }, { 3271, 10, -3 }, { -29384, 10, -4 }, { 53492, 10, -4 }, { -37277, 10, -4 }, { -5442, 10, -4 }, { 20561, 10, -4 }, { 37064, 10, -4 }, { -22217, 10, -4 }, { 12681, 10, -4 }, { -39387, 10, -4 }, { 54318, 10, -4 }, { -44442, 10, -4 }, { 10389, 10, -4 }, { 2238, 10, -4 }, { 61574, 10, -4 }, { -47704, 10, -4 }, { -45266, 10, -4 }, { 50411, 10, -4 }, { 59662, 10, -4 }, { -39251, 10, -4 }, { -55655, 10, -4 }, { -61574, 10, -4 }, { 7408, 10, -4 }, { 20663, 10, -4 }, { 14789, 10, -4 }, { 28257, 10, -4 }, { 15083, 10, -4 }, { 31549, 10, -4 }, { 3482, 10, -4 }, { -13025, 10, -4 }, { -6286, 10, -4 }, { 24867, 10, -4 }, { 24063, 10, -4 }, { 29673, 10, -4 }, { -13674, 10, -4 }, { -4144, 10, -4 }, { 32307, 10, -4 }, { 228, 10, -2 }, { 19107, 10, -4 }, { -1273, 10, -4 }, { 25451, 10, -4 }, { 1808, 10, -3 }, { 1273, 10, -4 }, { 4975, 10, -4 }, { 9854, 10, -4 }, { 17155, 10, -4 }, { 34421, 10, -4 }, { 30471, 10, -4 }, { 14874, 10, -4 }, { 8944, 10, -4 }, { 37019, 10, -4 }, { 35372, 10, -4 }, { 3738, 10, -4 }, { 9627, 10, -4 }, { -18518, 10, -4 }, { -1681, 10, -3 }, { 23286, 10, -4 }, { 29811, 10, -4 }, { 3352, 10, -3 }, { 35358, 10, -4 }, { 28866, 10, -4 }, { 21519, 10, -4 }, { 16734, 10, -4 }, { 3645, 10, -3 }, { 36919, 10, -4 }, { 28164, 10, -4 }, { -102, 10, -2 }, { -2816, 10, -4 }, { 1912, 10, -4 }, { -17852, 10, -4 }, { -18255, 10, -4 }, { -9496, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, aid2 { 15, 16, 19, 20, 10, 13, 14, 13, 23, 14, 24, 21, 22, 22, 28, 21, 27, 30, 32, 29, 31, 34, 33, 30, 36, 29, 35, 31, 37, 32, 38, 46, 45, 43, 44, 35, 41, 36, 42, 48, 47, 42, 50, 41, 49, 53, 54, 50, 52, 49, 51, 51, 55, 52, 56, 54, 55, 53, 56, 57, 58, 59, 60, 62, 61, 63, 64, 62, 66, 61, 65, 63, 66, 64, 65, 67, 68, 67, 68, 69, 70, 69, 70, 70 } } } } } }, 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 { 6, 10, 3 } }, { 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 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 '00000371F07C3800000000000000000000000000000102040810244881 020000000040000000001A00000000000E04A08002020800000400800220420000000000200000 00080000000818040200210022100005C0000CA00380C0E00F8000000000000000000000000000 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/C82H34O4/c1-75(2)13-83-77(84-14-75)11-17-9-7-5-6-8- 10-18-12-78(85-15-76(3,4)16-86-78)82-70-58-50-40-30-24-19-20-22-25-29-23(20)31 -27-21(19)26(30)33-37-35(27)47-43(31)49-39(29)45-41-34(25)38-36-28(22)32(24)44 (50)48(36)60(70)62-52(38)54(41)64-66(72(62)82)73-74-65-63-53(42(33)46(40)56(58 )68(63)80(18,74)82)51(37)61-59(47)69-57(49)55(45)67(64)79(17,73)81(69,77)71(61 )65/h11-12H,5-10,13-16H2,1-4H3/t79-,80-,81+,82+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "XKPMJGRWKDRZTP-ODJNQATGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 18, 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 { 108224571, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C82H34O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 108314496, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(COC2(C=C3CCCCCCC4=CC5(C67C48C9=C4C%10=C%11C%12=C%13C%10= C%10C%14=C%15C22C%10=C4C8=C4C23C2=C3C4=C6C4=C6C3=C3C8=C6C6=C%10C4=C7C4=C9C%11= C7C4=C%10C4=C6C6=C8C8=C9C6=C6C4=C7C%12=C6C4=C9C(=C6C8=C3C2=C6%15)C%14=C4%13)OC C(CO5)(C)C)OC1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(COC2(C=C3CCCCCCC4=CC5([C@@]67[C@@]48C9=C4C%10=C%11C%12=C %13C%10=C%10C%14=C%15[C@]22C%10=C4C8=C4[C@@]23C2=C3C4=C6C4=C6C3=C3C8=C6C6=C%10 C4=C7C4=C9C%11=C7C4=C%10C4=C6C6=C8C8=C9C6=C6C4=C7C%12=C6C4=C9C(=C6C8=C3C2=C6%1 5)C%14=C4%13)OCC(CO5)(C)C)OC1)C" }, { 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 { 369, 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 { 108224571, 10, -5 } } }, count { heavy-atom 86, 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 } }