PC-Compound ::= { id { id cid 6850741 }, 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, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177 }, element { o, o, o, 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, 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, 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, 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, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 39, 39, 40, 40, 40, 41, 41, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 56, 56, 56, 57, 57, 58, 59, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 66, 66, 66, 67, 67, 68, 68, 68, 69, 69, 69 }, aid2 { 8, 12, 19, 38, 26, 126, 38, 46, 55, 58, 65, 9, 10, 11, 12, 16, 70, 15, 73, 74, 14, 71, 72, 75, 76, 14, 15, 17, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 19, 20, 25, 88, 23, 89, 24, 90, 91, 23, 24, 32, 92, 26, 27, 31, 93, 94, 95, 96, 97, 33, 34, 98, 29, 99, 30, 100, 101, 29, 30, 35, 102, 103, 104, 105, 106, 36, 37, 107, 108, 109, 110, 114, 115, 116, 111, 112, 113, 117, 118, 119, 120, 121, 122, 123, 124, 125, 43, 40, 44, 46, 127, 42, 128, 129, 42, 45, 47, 130, 131, 132, 133, 134, 135, 48, 49, 136, 46, 137, 138, 139, 140, 141, 145, 146, 147, 142, 143, 144, 51, 52, 56, 148, 53, 149, 150, 55, 151, 152, 54, 153, 154, 55, 57, 155, 156, 157, 58, 61, 158, 60, 62, 66, 159, 63, 160, 161, 162, 163, 164, 65, 165, 166, 64, 167, 168, 65, 67, 169, 170, 171, 68, 69, 175, 176, 177, 172, 173, 174 }, order { single, single, single, single, single, single, double, double, 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, 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, double, single, single, single, single, double, single, single, 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 } }, stereo { tetrahedral { center 9, above 8, top 12, bottom 16, below 70, parity any, type tetrahedral }, tetrahedral { center 18, above 19, top 20, bottom 25, below 88, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 23, below 89, parity any, type tetrahedral }, tetrahedral { center 21, above 23, top 24, bottom 32, below 92, parity any, type tetrahedral }, tetrahedral { center 22, above 26, top 27, bottom 31, below 93, parity any, type tetrahedral }, tetrahedral { center 26, above 3, top 22, bottom 29, below 99, parity any, type tetrahedral }, tetrahedral { center 28, above 29, top 30, bottom 35, below 102, parity any, type tetrahedral }, tetrahedral { center 39, above 40, top 44, bottom 46, below 127, parity any, type tetrahedral }, tetrahedral { center 41, above 42, top 45, bottom 47, below 130, parity any, type tetrahedral }, tetrahedral { center 50, above 51, top 52, bottom 56, below 148, parity any, type tetrahedral }, tetrahedral { center 59, above 60, top 62, bottom 66, below 159, 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, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177 }, conformers { { x { { 89134, 10, -4 }, { 3135, 10, -3 }, { 152244, 10, -4 }, { 48671, 10, -4 }, { 10977, 10, -4 }, { 114846, 10, -4 }, { 84414, 10, -4 }, { 96205, 10, -4 }, { 103276, 10, -4 }, { 87545, 10, -4 }, { 104865, 10, -4 }, { 96205, 10, -4 }, { 96205, 10, -4 }, { 104865, 10, -4 }, { 87545, 10, -4 }, { 113276, 10, -4 }, { 96205, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 169565, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 160905, 10, -4 }, { 178225, 10, -4 }, { 169565, 10, -4 }, { 160905, 10, -4 }, { 178225, 10, -4 }, { 169565, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 169565, 10, -4 }, { 178225, 10, -4 }, { 160905, 10, -4 }, { 4001, 10, -3 }, { 28297, 10, -4 }, { 36958, 10, -4 }, { 28297, 10, -4 }, { 36958, 10, -4 }, { 4001, 10, -3 }, { 28297, 10, -4 }, { 19637, 10, -4 }, { 19637, 10, -4 }, { 28297, 10, -4 }, { 36958, 10, -4 }, { 19637, 10, -4 }, { 88063, 10, -4 }, { 88063, 10, -4 }, { 96723, 10, -4 }, { 96723, 10, -4 }, { 105383, 10, -4 }, { 105383, 10, -4 }, { 79403, 10, -4 }, { 114846, 10, -4 }, { 120682, 10, -4 }, { 101735, 10, -4 }, { 110395, 10, -4 }, { 117952, 10, -4 }, { 93074, 10, -4 }, { 110395, 10, -4 }, { 101735, 10, -4 }, { 93074, 10, -4 }, { 101735, 10, -4 }, { 101735, 10, -4 }, { 110395, 10, -4 }, { 93074, 10, -4 }, { 105649, 10, -4 }, { 106986, 10, -4 }, { 110971, 10, -4 }, { 81439, 10, -4 }, { 85424, 10, -4 }, { 91821, 10, -4 }, { 100589, 10, -4 }, { 101574, 10, -4 }, { 110971, 10, -4 }, { 106986, 10, -4 }, { 85424, 10, -4 }, { 81439, 10, -4 }, { 113276, 10, -4 }, { 119476, 10, -4 }, { 113276, 10, -4 }, { 102405, 10, -4 }, { 96205, 10, -4 }, { 90005, 10, -4 }, { 1732, 10, -3 }, { 3672, 10, -3 }, { 16584, 10, 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14268, 10, -4 }, { 16537, 10, -4 }, { 40058, 10, -4 }, { 42327, 10, -4 }, { 33858, 10, -4 }, { 88063, 10, -4 }, { 85942, 10, -4 }, { 81957, 10, -4 }, { 92738, 10, -4 }, { 100708, 10, -4 }, { 100708, 10, -4 }, { 92738, 10, -4 }, { 76303, 10, -4 }, { 74033, 10, -4 }, { 82503, 10, -4 }, { 126882, 10, -4 }, { 107104, 10, -4 }, { 112516, 10, -4 }, { 116501, 10, -4 }, { 123846, 10, -4 }, { 119878, 10, -4 }, { 112059, 10, -4 }, { 86969, 10, -4 }, { 90954, 10, -4 }, { 116501, 10, -4 }, { 112516, 10, -4 }, { 95535, 10, -4 }, { 101735, 10, -4 }, { 107935, 10, -4 }, { 96174, 10, -4 }, { 87705, 10, -4 }, { 89974, 10, -4 }, { 113495, 10, -4 }, { 115764, 10, -4 }, { 107295, 10, -4 } }, y { { 11455, 10, -4 }, { 63852, 10, -4 }, { 102964, 10, -4 }, { 63852, 10, -4 }, { 141245, 10, -4 }, { 82042, 10, -4 }, { 169728, 10, -4 }, { 18526, 10, -4 }, { 11455, 10, -4 }, { 23526, 10, -4 }, { 23526, 10, -4 }, { 4384, 10, -4 }, { 38526, 10, -4 }, { 33526, 10, -4 }, { 33526, 10, -4 }, { 11455, 10, -4 }, { 48526, 10, -4 }, { 48852, 10, -4 }, { 53852, 10, -4 }, { 38852, 10, -4 }, { 38852, 10, -4 }, { 102964, 10, -4 }, { 48852, 10, -4 }, { 33852, 10, -4 }, { 53852, 10, -4 }, { 97964, 10, -4 }, { 97964, 10, -4 }, { 82964, 10, -4 }, { 87964, 10, -4 }, { 87964, 10, -4 }, { 112964, 10, -4 }, { 33852, 10, -4 }, { 48852, 10, -4 }, { 63852, 10, -4 }, { 72964, 10, -4 }, { 117964, 10, -4 }, { 117964, 10, -4 }, { 68852, 10, -4 }, { 141245, 10, -4 }, { 136245, 10, -4 }, { 121245, 10, -4 }, { 126245, 10, -4 }, { 78852, 10, -4 }, { 151245, 10, -4 }, { 126245, 10, -4 }, { 136245, 10, -4 }, { 111245, 10, -4 }, { 156245, 10, -4 }, { 156245, 10, -4 }, { 85089, 10, -4 }, { 95089, 10, -4 }, { 80089, 10, -4 }, { 100089, 10, -4 }, { 95089, 10, -4 }, { 85089, 10, -4 }, { 80089, 10, -4 }, { 98136, 10, -4 }, { 90089, 10, -4 }, { 149728, 10, -4 }, { 154728, 10, -4 }, { 107641, 10, -4 }, { 154728, 10, -4 }, { 164728, 10, -4 }, { 169728, 10, -4 }, { 164728, 10, -4 }, { 139728, 10, -4 }, { 179728, 10, -4 }, { 184728, 10, -4 }, { 184728, 10, -4 }, { 17183, 10, -4 }, { 177, 10, -2 }, { 24603, 10, -4 }, { 24603, 10, -4 }, { 177, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 41626, 10, -4 }, { 3245, 10, -3 }, { 39352, 10, -4 }, { 39352, 10, -4 }, { 3245, 10, -3 }, { 5255, 10, -4 }, { 11455, 10, -4 }, { 17655, 10, -4 }, { 48526, 10, -4 }, { 54726, 10, -4 }, { 48526, 10, -4 }, { 45752, 10, -4 }, { 56952, 10, -4 }, { 39929, 10, -4 }, { 33026, 10, -4 }, { 32652, 10, -4 }, { 106064, 10, -4 }, { 47775, 10, -4 }, { 54678, 10, -4 }, { 29102, 10, -4 }, { 29102, 10, -4 }, { 47652, 10, -4 }, { 94864, 10, -4 }, { 96887, 10, -4 }, { 10379, 10, -3 }, { 79864, 10, -4 }, { 89041, 10, -4 }, { 82138, 10, -4 }, { 82138, 10, -4 }, { 89041, 10, -4 }, { 109864, 10, -4 }, { 28483, 10, -4 }, { 30752, 10, -4 }, { 39221, 10, -4 }, { 63852, 10, -4 }, { 70052, 10, -4 }, { 63852, 10, -4 }, { 54221, 10, -4 }, { 45752, 10, -4 }, { 43483, 10, -4 }, { 72964, 10, -4 }, { 66764, 10, -4 }, { 72964, 10, -4 }, { 112595, 10, -4 }, { 121064, 10, -4 }, { 123333, 10, -4 }, { 123333, 10, -4 }, { 121064, 10, -4 }, { 112595, 10, -4 }, { 99864, 10, -4 }, { 144345, 10, -4 }, { 135169, 10, -4 }, { 142071, 10, -4 }, { 118145, 10, -4 }, { 120419, 10, -4 }, { 127322, 10, -4 }, { 78852, 10, -4 }, { 85052, 10, -4 }, { 78852, 10, -4 }, { 148145, 10, -4 }, { 127322, 10, -4 }, { 120419, 10, -4 }, { 111245, 10, -4 }, { 105045, 10, -4 }, { 111245, 10, -4 }, { 161615, 10, -4 }, { 159345, 10, -4 }, { 150876, 10, -4 }, { 150876, 10, -4 }, { 159345, 10, -4 }, { 161615, 10, -4 }, { 78889, 10, -4 }, { 100915, 10, -4 }, { 94012, 10, -4 }, { 75339, 10, -4 }, { 75339, 10, -4 }, { 104838, 10, -4 }, { 104838, 10, -4 }, { 85458, 10, -4 }, { 76989, 10, -4 }, { 7472, 10, -3 }, { 90089, 10, -4 }, { 146628, 10, -4 }, { 148902, 10, -4 }, { 155805, 10, -4 }, { 105715, 10, -4 }, { 113535, 10, -4 }, { 109568, 10, -4 }, { 155805, 10, -4 }, { 148902, 10, -4 }, { 163651, 10, -4 }, { 170554, 10, -4 }, { 139728, 10, -4 }, { 133528, 10, -4 }, { 139728, 10, -4 }, { 190097, 10, -4 }, { 187828, 10, -4 }, { 179359, 10, -4 }, { 179359, 10, -4 }, { 187828, 10, -4 }, { 190097, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, wavy }, aid1 { 6, 6, 9, 18, 19, 21, 22, 26, 28, 39, 41, 50, 54, 54, 57, 59 }, aid2 { 55, 58, 16, 25, 2, 32, 31, 3, 35, 44, 47, 56, 55, 57, 58, 66 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 953, 10, 0 } }, { 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 5 }, { 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 '00000371F07C38000000000000000000000000004801200000003060C1 830000000048018000001A00000800000D54A09802220C80000640880288D28800020800242000 0088010408C80C363284351A825920A4C01108A90788C8F08E8000000000000000C00002000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetr ahydrobenzofuran;2-isopropylidene-5-methyl-cyclohexanone;2-isopropyl-5-methyl- cyclohexanol;2-isopropyl-5-methyl-cyclohexanone;(2-isopropyl-5-methyl-cyclohex yl) acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid (5-methyl-2-propan-2-ylcyclohexyl) ester;3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydrobenzo furan;5-methyl-2-propan-2-yl-1-cyclohexanol;5-methyl-2-propan-2-yl-1-cyclohexa none;5-methyl-2-propan-2-ylidene-1-cyclohexanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetr ahydro-1-benzofuran;5-methyl-2-propan-2-ylcyclohexan-1-ol;5-methyl-2-propan-2- ylcyclohexan-1-one;(5-methyl-2-propan-2-ylcyclohexyl) acetate;5-methyl-2-propan-2-ylidenecyclohexan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetr ahydro-1-benzofuran;5-methyl-2-propan-2-yl-cyclohexan-1-ol;5-methyl-2-propan-2 -yl-cyclohexan-1-one;(5-methyl-2-propan-2-yl-cyclohexyl) ethanoate;5-methyl-2-propan-2-ylidene-cyclohexan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester;3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydrobenzo furan;2-isopropylidene-5-methyl-cyclohexanone;2-isopropyl-5-methyl-cyclohexano l;2-isopropyl-5-methyl-cyclohexanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1 -8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2) 6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1 -2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "NQSRBDFLQKBVKK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 964809506, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C62H108O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 96551672, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C) C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C) C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1" }, { 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 { 103, 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 { 964809506, 10, -6 } } }, count { heavy-atom 69, atom-chiral 11, atom-chiral-def 0, atom-chiral-undef 11, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers 15 } }