PC-Compound ::= { id { id cid 6436 }, 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 }, element { f, 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, 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, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30 }, aid2 { 12, 11, 21, 13, 21, 16, 51, 22, 26, 62, 31, 9, 11, 15, 19, 10, 14, 32, 12, 18, 33, 13, 22, 16, 17, 14, 34, 35, 36, 16, 37, 38, 39, 23, 24, 25, 20, 40, 41, 42, 43, 44, 23, 45, 46, 27, 28, 26, 29, 47, 48, 49, 30, 50, 52, 53, 54, 55, 56, 57, 58, 59, 31, 60, 31, 61 }, order { single, 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, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 18, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 23, bottom 24, below 25, parity clockwise, type tetrahedral } }, coords { { type { twod, submitted }, 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 }, conformers { { x { { 59499, 10, -4 }, { 90594, 10, -4 }, { 84073, 10, -4 }, { 64739, 10, -4 }, { 87828, 10, -4 }, { 106092, 10, -4 }, { 2, 10, 0 }, { 73399, 10, -4 }, { 64739, 10, -4 }, { 56079, 10, -4 }, { 8077, 10, -3 }, { 56079, 10, -4 }, { 76718, 10, -4 }, { 66831, 10, -4 }, { 73399, 10, -4 }, { 64739, 10, -4 }, { 4714, 10, -3 }, { 4714, 10, -3 }, { 8206, 10, -3 }, { 38079, 10, -4 }, { 92632, 10, -4 }, { 88865, 10, -4 }, { 38079, 10, -4 }, { 53626, 10, -4 }, { 4739, 10, -3 }, { 97997, 10, -4 }, { 97624, 10, -4 }, { 102415, 10, -4 }, { 28641, 10, -4 }, { 38079, 10, -4 }, { 28641, 10, -4 }, { 57869, 10, -4 }, { 56144, 10, -4 }, { 73271, 10, -4 }, { 60666, 10, -4 }, { 6684, 10, -3 }, { 79505, 10, -4 }, { 7552, 10, -3 }, { 70108, 10, -4 }, { 43203, 10, -4 }, { 51185, 10, -4 }, { 8516, 10, -3 }, { 87429, 10, -4 }, { 7896, 10, -3 }, { 3197, 10, -3 }, { 35988, 10, -4 }, { 58345, 10, -4 }, { 57648, 10, -4 }, { 48908, 10, -4 }, { 52819, 10, -4 }, { 70108, 10, -4 }, { 94525, 10, -4 }, { 102453, 10, -4 }, { 92252, 10, -4 }, { 100719, 10, -4 }, { 102996, 10, -4 }, { 103699, 10, -4 }, { 10848, 10, -3 }, { 101131, 10, -4 }, { 23284, 10, -4 }, { 3815, 10, -3 }, { 111754, 10, -4 } }, y { { 16551, 10, -4 }, { -10583, 10, -4 }, { -25194, 10, -4 }, { 22154, 10, -4 }, { 6301, 10, -4 }, { -185, 10, -3 }, { 28598, 10, -4 }, { -2845, 10, -4 }, { -7845, 10, -4 }, { -2845, 10, -4 }, { -9516, 10, -4 }, { 7155, 10, -4 }, { -18594, 10, -4 }, { -17564, 10, -4 }, { 7155, 10, -4 }, { 12154, 10, -4 }, { 12501, 10, -4 }, { -8192, 10, -4 }, { 2155, 10, -4 }, { -3054, 10, -4 }, { -20253, 10, -4 }, { -3645, 10, -4 }, { 7363, 10, -4 }, { 20112, 10, -4 }, { 23348, 10, -4 }, { -7721, 10, -4 }, { -28917, 10, -4 }, { -18182, 10, -4 }, { 12715, 10, -4 }, { 28917, 10, -4 }, { 23565, 10, -4 }, { -12851, 10, -4 }, { -11345, 10, -4 }, { -26364, 10, -4 }, { -18224, 10, -4 }, { -23764, 10, -4 }, { 6078, 10, -4 }, { 12981, 10, -4 }, { 15254, 10, -4 }, { -12982, 10, -4 }, { -1289, 10, -3 }, { -3215, 10, -4 }, { 5255, 10, -4 }, { 7524, 10, -4 }, { -1993, 10, -4 }, { -8891, 10, -4 }, { 1609, 10, -3 }, { 2483, 10, -3 }, { 24134, 10, -4 }, { 26344, 10, -4 }, { 25255, 10, -4 }, { -12858, 10, -4 }, { -12032, 10, -4 }, { -32013, 10, -4 }, { -34289, 10, -4 }, { -25822, 10, -4 }, { -24248, 10, -4 }, { -16898, 10, -4 }, { -12116, 10, -4 }, { 9594, 10, -4 }, { 35117, 10, -4 }, { -4377, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 8, 9, 10, 11, 12, 13, 16, 17 }, aid2 { 19, 32, 33, 22, 1, 34, 4, 24 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 925, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07839000000000000000000000000000001A2000000306080 000000120060C00000001B00000800000F54A080020208000006008802A0520002000000200000 08080140004811101600010422400005A0000E0183C8ECFCCF8000000000000000C00006000030 000180000C200000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8 -21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28 H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YNDXUCZADRHECN-JNQJZLCISA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 434210467, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H31FO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 434497743, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C (=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 931, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 434210467, 10, -6 } } }, count { heavy-atom 31, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }