PC-Compound ::= { id { id cid 16596 }, 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 }, element { 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 30, 13, 48, 23, 32, 23, 29, 33, 30, 10, 17, 21, 12, 19, 25, 10, 12, 14, 16, 11, 34, 15, 18, 20, 13, 35, 15, 23, 17, 36, 37, 38, 19, 24, 39, 40, 26, 41, 42, 27, 22, 43, 22, 44, 45, 46, 28, 47, 49, 50, 51, 52, 53, 54, 29, 55, 29, 56, 31, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 18, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 13, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 11, below 38, 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 }, conformers { { x { { 50519, 10, -4 }, { 63194, 10, -4 }, { 70625, 10, -4 }, { 68547, 10, -4 }, { 64218, 10, -4 }, { 63391, 10, -4 }, { 26254, 10, -4 }, { 57049, 10, -4 }, { 41652, 10, -4 }, { 35397, 10, -4 }, { 38286, 10, -4 }, { 50795, 10, -4 }, { 53683, 10, -4 }, { 37801, 10, -4 }, { 47429, 10, -4 }, { 45018, 10, -4 }, { 23366, 10, -4 }, { 41376, 10, -4 }, { 54161, 10, -4 }, { 32031, 10, -4 }, { 2, 10, 0 }, { 22888, 10, -4 }, { 61115, 10, -4 }, { 42129, 10, -4 }, { 6656, 10, -3 }, { 34685, 10, -4 }, { 60415, 10, -4 }, { 48384, 10, -4 }, { 57527, 10, -4 }, { 53609, 10, -4 }, { 46918, 10, -4 }, { 78057, 10, -4 }, { 61128, 10, -4 }, { 32771, 10, -4 }, { 59109, 10, -4 }, { 43564, 10, -4 }, { 35389, 10, -4 }, { 53493, 10, -4 }, { 21034, 10, -4 }, { 17542, 10, -4 }, { 45193, 10, -4 }, { 4685, 10, -3 }, { 33947, 10, -4 }, { 16183, 10, -4 }, { 14526, 10, -4 }, { 1874, 10, -3 }, { 36065, 10, -4 }, { 67342, 10, -4 }, { 68476, 10, -4 }, { 72456, 10, -4 }, { 64644, 10, -4 }, { 30077, 10, -4 }, { 30536, 10, -4 }, { 39292, 10, -4 }, { 6648, 10, -3 }, { 46468, 10, -4 }, { 4231, 10, -3 }, { 42769, 10, -4 }, { 51525, 10, -4 }, { 73908, 10, -4 }, { 82664, 10, -4 }, { 82205, 10, -4 }, { 67025, 10, -4 }, { 59212, 10, -4 }, { 55232, 10, -4 } }, y { { -28509, 10, -4 }, { -8962, 10, -4 }, { -15654, 10, -4 }, { -25434, 10, -4 }, { 35941, 10, -4 }, { -40099, 10, -4 }, { -6222, 10, -4 }, { 3784, 10, -4 }, { -1219, 10, -4 }, { -8166, 10, -4 }, { -17055, 10, -4 }, { -3163, 10, -4 }, { -12052, 10, -4 }, { 9137, 10, -4 }, { -18999, 10, -4 }, { 14617, 10, -4 }, { 2667, 10, -4 }, { -26566, 10, -4 }, { 12673, 10, -4 }, { -24002, 10, -4 }, { -13168, 10, -4 }, { -22058, 10, -4 }, { -18744, 10, -4 }, { 23506, 10, -4 }, { 6874, 10, -4 }, { -33997, 10, -4 }, { 1962, 10, -3 }, { 30453, 10, -4 }, { 28509, 10, -4 }, { -3802, 10, -3 }, { -45451, 10, -4 }, { -22345, 10, -4 }, { 45451, 10, -4 }, { -82, 10, -4 }, { -493, 10, -3 }, { 11424, 10, -4 }, { 14848, 10, -4 }, { -20288, 10, -4 }, { 8412, 10, -4 }, { 542, 10, -4 }, { -31452, 10, -4 }, { -23655, 10, -4 }, { -29898, 10, -4 }, { -8283, 10, -4 }, { -16079, 10, -4 }, { -26666, 10, -4 }, { 24795, 10, -4 }, { -4355, 10, -4 }, { 977, 10, -4 }, { 879, 10, -3 }, { 1277, 10, -3 }, { -29849, 10, -4 }, { -38605, 10, -4 }, { -38146, 10, -4 }, { 1833, 10, -3 }, { 36349, 10, -4 }, { -41303, 10, -4 }, { -50059, 10, -4 }, { -496, 10, -2 }, { -26952, 10, -4 }, { -26493, 10, -4 }, { -17737, 10, -4 }, { 47367, 10, -4 }, { 51348, 10, -4 }, { 43535, 10, -4 } }, style { annotation { wedge-down, wedge-up, wavy, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 12, 13, 15, 16, 16, 19, 24, 27, 28 }, aid2 { 14, 34, 18, 35, 2, 1, 19, 24, 27, 28, 29, 29 } } } } } }, 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 { 864, 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 8 }, { 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 1 }, { 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 6 }, { 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 '00000371F07B3800000000000000000000000000000162C00000306080 000000000058810000001E00000800000E7CE1980632CE83000600880224D24802820800212200 0888014E6C880F263EC4F19B86702867E019DBE807B8D9F39FA000000200020000508006040814 A000000000000000'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/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17- 9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19- 21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23?,24+,25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CXBGOBGJHGGWIE-KKFURDAFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 13, 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 { 456226037, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H32N2O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45653138, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5 )OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O) OC)O)N(C5=C4C=CC(=C5)OC)C" }, { 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 { 885, 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 { 456226037, 10, -6 } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }