PC-Compound ::= { id { id cid 70237440 }, 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 }, element { cl, o, o, o, o, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 30, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 38, 39, 39, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 27, 22, 23, 17, 29, 35, 41, 37, 75, 37, 38, 42, 11, 14, 17, 29, 31, 32, 12, 13, 43, 18, 19, 20, 15, 44, 45, 16, 21, 16, 46, 47, 25, 22, 48, 49, 50, 51, 52, 56, 53, 54, 55, 23, 26, 24, 57, 28, 58, 29, 59, 60, 27, 61, 27, 62, 35, 36, 31, 33, 37, 63, 64, 65, 34, 66, 67, 34, 68, 69, 70, 71, 38, 39, 72, 40, 40, 73, 74, 76, 77, 78, 79, 80, 81 }, order { single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 13, bottom 12, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 17, bottom 24, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 21, bottom 28, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 31, top 33, bottom 37, below 63, 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 }, conformers { { x { { 84378, 10, -4 }, { 62665, 10, -4 }, { 391, 10, -2 }, { 63932, 10, -4 }, { 82504, 10, -4 }, { 5221, 10, -3 }, { 66521, 10, -4 }, { 102002, 10, -4 }, { 48656, 10, -4 }, { 49621, 10, -4 }, { 3996, 10, -3 }, { 2998, 10, -3 }, { 40658, 10, -4 }, { 57665, 10, -4 }, { 50043, 10, -4 }, { 58604, 10, -4 }, { 46431, 10, -4 }, { 2, 10, 0 }, { 30612, 10, -4 }, { 29348, 10, -4 }, { 66675, 10, -4 }, { 52665, 10, -4 }, { 689, 10, -2 }, { 48327, 10, -4 }, { 67178, 10, -4 }, { 75358, 10, -4 }, { 75611, 10, -4 }, { 7865, 10, -3 }, { 5396, 10, -3 }, { 50915, 10, -4 }, { 55254, 10, -4 }, { 39649, 10, -4 }, { 40943, 10, -4 }, { 3531, 10, -3 }, { 85451, 10, -4 }, { 81597, 10, -4 }, { 56549, 10, -4 }, { 95201, 10, -4 }, { 91346, 10, -4 }, { 98148, 10, -4 }, { 89306, 10, -4 }, { 111752, 10, -4 }, { 47575, 10, -4 }, { 34492, 10, -4 }, { 38964, 10, -4 }, { 46437, 10, -4 }, { 54395, 10, -4 }, { 19608, 10, -4 }, { 13812, 10, -4 }, { 20392, 10, -4 }, { 24424, 10, -4 }, { 31003, 10, -4 }, { 35536, 10, -4 }, { 28956, 10, -4 }, { 2316, 10, -3 }, { 36799, 10, -4 }, { 55964, 10, -4 }, { 71708, 10, -4 }, { 43888, 10, -4 }, { 43293, 10, -4 }, { 67265, 10, -4 }, { 80634, 10, -4 }, { 57098, 10, -4 }, { 59693, 10, -4 }, { 60288, 10, -4 }, { 33681, 10, -4 }, { 40266, 10, -4 }, { 42473, 10, -4 }, { 35292, 10, -4 }, { 30872, 10, -4 }, { 30276, 10, -4 }, { 7738, 10, -3 }, { 93174, 10, -4 }, { 104193, 10, -4 }, { 55702, 10, -4 }, { 84761, 10, -4 }, { 93523, 10, -4 }, { 9385, 10, -3 }, { 113131, 10, -4 }, { 117796, 10, -4 }, { 110372, 10, -4 } }, y { { -50717, 10, -4 }, { -13867, 10, -4 }, { -14884, 10, -4 }, { 2658, 10, -4 }, { -36346, 10, -4 }, { 46959, 10, -4 }, { 37202, 10, -4 }, { -31896, 10, -4 }, { -31435, 10, -4 }, { 12415, 10, -4 }, { -37169, 10, -4 }, { -37801, 10, -4 }, { -47562, 10, -4 }, { -35774, 10, -4 }, { -52081, 10, -4 }, { -46148, 10, -4 }, { -21686, 10, -4 }, { -38433, 10, -4 }, { -47781, 10, -4 }, { -27821, 10, -4 }, { -31435, 10, -4 }, { -13867, 10, -4 }, { -21686, 10, -4 }, { -4857, 10, -4 }, { -50981, 10, -4 }, { -36068, 10, -4 }, { -45907, 10, -4 }, { -1946, 10, -3 }, { 3405, 10, -4 }, { 29687, 10, -4 }, { 20677, 10, -4 }, { 13162, 10, -4 }, { 30434, 10, -4 }, { 22172, 10, -4 }, { -26791, 10, -4 }, { -9905, 10, -4 }, { 37949, 10, -4 }, { -24566, 10, -4 }, { -7679, 10, -4 }, { -1501, 10, -3 }, { -43677, 10, -4 }, { -29671, 10, -4 }, { -40945, 10, -4 }, { -46913, 10, -4 }, { -53526, 10, -4 }, { -57125, 10, -4 }, { -56498, 10, -4 }, { -32245, 10, -4 }, { -38825, 10, -4 }, { -44621, 10, -4 }, { -48172, 10, -4 }, { -53968, 10, -4 }, { -27429, 10, -4 }, { -21633, 10, -4 }, { -28213, 10, -4 }, { -47389, 10, -4 }, { -8617, 10, -4 }, { -13662, 10, -4 }, { -528, 10, -4 }, { -8477, 10, -4 }, { -5718, 10, -3 }, { -32811, 10, -4 }, { 29223, 10, -4 }, { 16348, 10, -4 }, { 24296, 10, -4 }, { 11483, 10, -4 }, { 6993, 10, -4 }, { 36442, 10, -4 }, { 32984, 10, -4 }, { 26501, 10, -4 }, { 18552, 10, -4 }, { -536, 10, -3 }, { -1755, 10, -4 }, { -1363, 10, -3 }, { 52081, 10, -4 }, { -47894, 10, -4 }, { -48222, 10, -4 }, { -3946, 10, -3 }, { -35715, 10, -4 }, { -28291, 10, -4 }, { -23626, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 14, 14, 16, 21, 22, 23, 25, 26, 28, 28, 30, 35, 36, 38, 39 }, aid2 { 43, 16, 21, 25, 26, 24, 58, 27, 27, 35, 36, 37, 38, 39, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 1, 10, 3 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07F38000400000000000000000000000000000000003C7881 000580000000B14000001E02000800000F3EE1982632CE83000600880225D25802820800212500 0888014ECE880F273EC5B39F87702A67E611DAE807DDD1F30F00004320000A4000000086400014 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C32H39ClN2O7/c1-32(2,3)25-12-11-18-14-20(33)15-22-2 7(18)35(25)30(37)24(16-26(36)34-13-7-8-19(17-34)31(38)39)42-28(22)21-9-6-10-23 (40-4)29(21)41-5/h6,9-10,14-15,19,24-25,28H,7-8,11-13,16-17H2,1-5H3,(H,38,39)/ t19?,24-,25+,28-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OUGSYMYRPYMGBH-WSTSMQLOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 598244579, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C32H39ClN2O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 59911426, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1CCC2=CC(=CC3=C2N1C(=O)C(OC3C4=C(C(=CC=C4)OC)OC)CC( =O)N5CCCC(C5)C(=O)O)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)[C@@H]1CCC2=CC(=CC3=C2N1C(=O)[C@H](O[C@@H]3C4=C(C(=C C=C4)OC)OC)CC(=O)N5CCCC(C5)C(=O)O)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 598244579, 10, -6 } } }, count { heavy-atom 42, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }