PC-Compound ::= { id { id cid 256520 }, 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 }, 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, 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, 4, 5, 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, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22 }, aid2 { 23, 53, 24, 54, 23, 24, 6, 9, 11, 12, 7, 13, 25, 8, 18, 19, 14, 17, 26, 10, 27, 28, 15, 16, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 36, 37, 23, 38, 39, 40, 20, 22, 24, 21, 41, 42, 43, 44, 45, 21, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, 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 } }, stereo { tetrahedral { center 5, above 6, top 11, bottom 9, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 18, bottom 8, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 17, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 15, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 23, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 20, bottom 22, below 24, parity clockwise, 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 }, conformers { { x { { 93435, 10, -4 }, { 23052, 10, -4 }, { 90768, 10, -4 }, { 38128, 10, -4 }, { 6509, 10, -3 }, { 56405, 10, -4 }, { 4733, 10, -3 }, { 47302, 10, -4 }, { 64845, 10, -4 }, { 71606, 10, -4 }, { 65302, 10, -4 }, { 7438, 10, -3 }, { 54865, 10, -4 }, { 56349, 10, -4 }, { 7728, 10, -3 }, { 6163, 10, -3 }, { 37975, 10, -4 }, { 38034, 10, -4 }, { 43936, 10, -4 }, { 28552, 10, -4 }, { 28582, 10, -4 }, { 43052, 10, -4 }, { 87161, 10, -4 }, { 33052, 10, -4 }, { 49023, 10, -4 }, { 47377, 10, -4 }, { 61103, 10, -4 }, { 58988, 10, -4 }, { 74071, 10, -4 }, { 67512, 10, -4 }, { 71388, 10, -4 }, { 75335, 10, -4 }, { 80565, 10, -4 }, { 51347, 10, -4 }, { 49105, 10, -4 }, { 52399, 10, -4 }, { 60382, 10, -4 }, { 81348, 10, -4 }, { 63428, 10, -4 }, { 56246, 10, -4 }, { 42093, 10, -4 }, { 34111, 10, -4 }, { 49768, 10, -4 }, { 41831, 10, -4 }, { 38104, 10, -4 }, { 22446, 10, -4 }, { 26446, 10, -4 }, { 26507, 10, -4 }, { 2247, 10, -3 }, { 3771, 10, -3 }, { 46199, 10, -4 }, { 48393, 10, -4 }, { 99561, 10, -4 }, { 2, 10, 0 } }, y { { 10022, 10, -4 }, { -2191, 10, -3 }, { 27136, 10, -4 }, { -30437, 10, -4 }, { 3, 10, -1 }, { 7956, 10, -4 }, { 2843, 10, -4 }, { -7574, 10, -4 }, { 14813, 10, -4 }, { 24504, 10, -4 }, { -7415, 10, -4 }, { 6699, 10, -4 }, { 17837, 10, -4 }, { -12737, 10, -4 }, { 1627, 10, -3 }, { 25201, 10, -4 }, { -13118, 10, -4 }, { 8437, 10, -4 }, { 12249, 10, -4 }, { -774, 10, -3 }, { 311, 10, -3 }, { -21733, 10, -4 }, { 17809, 10, -4 }, { -21822, 10, -4 }, { 1217, 10, -3 }, { -16073, 10, -4 }, { 19756, 10, -4 }, { 12778, 10, -4 }, { 32639, 10, -4 }, { -13208, 10, -4 }, { -6229, 10, -4 }, { 573, 10, -4 }, { 6267, 10, -4 }, { 22942, 10, -4 }, { 15543, 10, -4 }, { -17516, 10, -4 }, { -17446, 10, -4 }, { 1159, 10, -3 }, { 31135, 10, -4 }, { 28275, 10, -4 }, { 13124, 10, -4 }, { 13238, 10, -4 }, { 14353, 10, -4 }, { 18081, 10, -4 }, { 10144, 10, -4 }, { -6662, 10, -4 }, { -13571, 10, -4 }, { 8953, 10, -4 }, { 2066, 10, -4 }, { -24881, 10, -4 }, { -27075, 10, -4 }, { -18586, 10, -4 }, { 10977, 10, -4 }, { -27307, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down }, aid1 { 5, 6, 7, 8, 10, 15, 17 }, aid2 { 11, 25, 19, 26, 29, 23, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 586, 10, 0 } }, { 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 4 }, { 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 2 }, { 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 2 }, { 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 '00000371E07838000000000000000000000000000001800000003060C0 000600000000C00000001A00000800000F00808000020800000200080000900800000000000000 00000100000000001200000000400004000000000188C8F08F8000000000000000800004000020 0001000008000000'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/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10- 12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12- ,13+,14-,15-,18+,19+,20+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HITLMPHPGUZLGI-OPXKYWMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 48, 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 { 334214409, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H30O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3344498, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC12CCCC(C1CCC34C2CCC(C3)C(C4)C(=O)O)(C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@]12CCC[C@]([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@H](C4)C(= O)O)(C)C(=O)O" }, { 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 { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 334214409, 10, -6 } } }, count { heavy-atom 24, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }