PC-Compound ::= { id { id cid 11340053 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 36, 20, 21, 37, 22, 23, 38, 18, 24, 39, 20, 25, 40, 26, 27, 41, 19, 24, 42, 22, 28, 43, 26, 29, 44, 21, 25, 45, 23, 28, 46, 27, 29, 47, 30, 48, 31, 49, 30, 50, 32, 51, 31, 52, 32, 53, 33, 54, 34, 55, 33, 56, 34, 57, 35, 58, 35, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { 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, 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 } }, 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 }, conformers { { x { { 35052, 10, -4 }, { 34892, 10, -4 }, { 40399, 10, -4 }, { 26392, 10, -4 }, { 43713, 10, -4 }, { 3451, 10, -3 }, { 45682, 10, -4 }, { 43872, 10, -4 }, { 35707, 10, -4 }, { 51546, 10, -4 }, { 37418, 10, -4 }, { 21045, 10, -4 }, { 23883, 10, -4 }, { 26392, 10, -4 }, { 57696, 10, -4 }, { 52813, 10, -4 }, { 43713, 10, -4 }, { 36225, 10, -4 }, { 2, 10, 0 }, { 51441, 10, -4 }, { 58832, 10, -4 }, { 37926, 10, -4 }, { 52893, 10, -4 }, { 25737, 10, -4 }, { 64099, 10, -4 }, { 27512, 10, -4 }, { 51642, 10, -4 }, { 51322, 10, -4 }, { 35052, 10, -4 }, { 45988, 10, -4 }, { 28098, 10, -4 }, { 6047, 10, -3 }, { 21416, 10, -4 }, { 61247, 10, -4 }, { 44691, 10, -4 }, { 40694, 10, -4 }, { 41032, 10, -4 }, { 47992, 10, -4 }, { 31032, 10, -4 }, { 57561, 10, -4 }, { 35031, 10, -4 }, { 15128, 10, -4 }, { 18132, 10, -4 }, { 21023, 10, -4 }, { 6361, 10, -3 }, { 58993, 10, -4 }, { 43272, 10, -4 }, { 31776, 10, -4 }, { 14395, 10, -4 }, { 57376, 10, -4 }, { 63798, 10, -4 }, { 41128, 10, -4 }, { 56448, 10, -4 }, { 22004, 10, -4 }, { 7027, 10, -3 }, { 32081, 10, -4 }, { 50541, 10, -4 }, { 56939, 10, -4 }, { 34273, 10, -4 }, { 43989, 10, -4 }, { 51561, 10, -4 }, { 233, 10, -2 }, { 30629, 10, -4 }, { 66624, 10, -4 }, { 58, 10, -1 }, { 1714, 10, -3 }, { 16308, 10, -4 }, { 67423, 10, -4 }, { 6193, 10, -3 }, { 5042, 10, -3 }, { 41404, 10, -4 } }, y { { 7772, 10, -4 }, { -2643, 10, -4 }, { -1167, 10, -4 }, { 12772, 10, -4 }, { 12772, 10, -4 }, { -17172, 10, -4 }, { -12522, 10, -4 }, { -7921, 10, -4 }, { -8561, 10, -4 }, { -7725, 10, -4 }, { 8441, 10, -4 }, { 3833, 10, -4 }, { -4891, 10, -4 }, { 22772, 10, -4 }, { 8474, 10, -4 }, { 7704, 10, -4 }, { 22772, 10, -4 }, { -26991, 10, -4 }, { -11656, 10, -4 }, { -20657, 10, -4 }, { -6111, 10, -4 }, { -15896, 10, -4 }, { -2712, 10, -4 }, { -6895, 10, -4 }, { 16263, 10, -4 }, { 10192, 10, -4 }, { 29, 10, -1 }, { 17597, 10, -4 }, { 27772, 10, -4 }, { -29, 10, -1 }, { -17433, 10, -4 }, { 364, 10, -3 }, { 219, 10, -3 }, { 25934, 10, -4 }, { 2509, 10, -3 }, { -16718, 10, -4 }, { -16622, 10, -4 }, { -12554, 10, -4 }, { -12634, 10, -4 }, { -9229, 10, -4 }, { 14162, 10, -4 }, { 5684, 10, -4 }, { -7205, 10, -4 }, { 25872, 10, -4 }, { 6611, 10, -4 }, { 8191, 10, -4 }, { 28956, 10, -4 }, { -31308, 10, -4 }, { -14307, 10, -4 }, { -22451, 10, -4 }, { -9822, 10, -4 }, { -21205, 10, -4 }, { -7792, 10, -4 }, { -11845, 10, -4 }, { 15658, 10, -4 }, { 14384, 10, -4 }, { 35102, 10, -4 }, { 20221, 10, -4 }, { 33923, 10, -4 }, { -34869, 10, -4 }, { -31717, 10, -4 }, { -2136, 10, -3 }, { -23093, 10, -4 }, { 4392, 10, -4 }, { 9327, 10, -4 }, { 6679, 10, -4 }, { -1324, 10, -4 }, { 2648, 10, -3 }, { 32096, 10, -4 }, { 27461, 10, -4 }, { 19833, 10, -4 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 101, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C00000000000000000000000000000000000000003060C1 830000000000000000001800000000000F00800000000000000000000000000000000000000000 0000000000000000020000000000000000000000010080C00F8000000000000000800004000020 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C35H36/c1-7-19-9-2-13-25-14-4-11-21-8(1)22-12-5-16- 26-15-3-10-20(7)32(22,26)35(31(19,21)25)33(23(9)10)27(13)17-6-18(29(15)33)30(1 6)34(35,24(11)12)28(14)17/h7-30H,1-6H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SOKLLQYXYQUOMG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 456281701, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C35H36" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45666034, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2C3C4CC5C6C37C8C1C9C1CC3C%10C99C2C2C4C4%11C79C79C1C8CC6C7 C(C54)CC(C93)C%11C%10C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2C3C4CC5C6C37C8C1C9C1CC3C%10C99C2C2C4C4%11C79C79C1C8CC6C7 C(C54)CC(C93)C%11C%10C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 456281701, 10, -6 } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }