PC-Compound ::= { id { id cid 54119514 }, 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 }, element { o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 10, 14, 14, 24, 20, 28, 19, 21, 30, 24, 28, 29, 12, 13, 19, 15, 18, 28, 55, 56, 13, 14, 37, 15, 38, 16, 39, 40, 17, 20, 41, 18, 21, 22, 23, 42, 43, 25, 26, 44, 45, 46, 47, 27, 26, 48, 29, 49, 50, 51, 52, 31, 53, 54, 32, 33, 34, 57, 35, 58, 36, 59, 36, 60, 61 }, order { single, single, single, single, single, single, double, single, single, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 20, below 41, 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 }, conformers { { x { { 52678, 10, -4 }, { 54868, 10, -4 }, { 83937, 10, -4 }, { 35823, 10, -4 }, { 96012, 10, -4 }, { 67116, 10, -4 }, { 9337, 10, -3 }, { 111567, 10, -4 }, { 34013, 10, -4 }, { 60045, 10, -4 }, { 76073, 10, -4 }, { 42105, 10, -4 }, { 32969, 10, -4 }, { 57456, 10, -4 }, { 34015, 10, -4 }, { 74503, 10, -4 }, { 82275, 10, -4 }, { 78691, 10, -4 }, { 29945, 10, -4 }, { 75027, 10, -4 }, { 92536, 10, -4 }, { 85121, 10, -4 }, { 2, 10, 0 }, { 57456, 10, -4 }, { 99154, 10, -4 }, { 95421, 10, -4 }, { 50385, 10, -4 }, { 8446, 10, -3 }, { 101684, 10, -4 }, { 10587, 10, -3 }, { 109346, 10, -4 }, { 119204, 10, -4 }, { 102963, 10, -4 }, { 122679, 10, -4 }, { 106438, 10, -4 }, { 116297, 10, -4 }, { 4588, 10, -3 }, { 26769, 10, -4 }, { 32992, 10, -4 }, { 27818, 10, -4 }, { 80167, 10, -4 }, { 68873, 10, -4 }, { 73214, 10, -4 }, { 82832, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 105274, 10, -4 }, { 46001, 10, -4 }, { 46001, 10, -4 }, { 54769, 10, -4 }, { 9944, 10, -3 }, { 11197, 10, -3 }, { 105834, 10, -4 }, { 76398, 10, -4 }, { 70549, 10, -4 }, { 123161, 10, -4 }, { 96851, 10, -4 }, { 128791, 10, -4 }, { 102481, 10, -4 }, { 118451, 10, -4 } }, y { { 30082, 10, -4 }, { 938, 10, -4 }, { -14376, 10, -4 }, { -24943, 10, -4 }, { -4721, 10, -4 }, { -1131, 10, -3 }, { -28902, 10, -4 }, { 28694, 10, -4 }, { -7717, 10, -4 }, { 20256, 10, -4 }, { -29808, 10, -4 }, { -1834, 10, -4 }, { 2233, 10, -4 }, { 10597, 10, -4 }, { 12178, 10, -4 }, { 151, 10, -4 }, { 6444, 10, -4 }, { 1578, 10, -3 }, { -16852, 10, -4 }, { -9836, 10, -4 }, { 4656, 10, -4 }, { 23975, 10, -4 }, { -17898, 10, -4 }, { -8722, 10, -4 }, { 127, 10, -2 }, { 22425, 10, -4 }, { -15793, 10, -4 }, { -24362, 10, -4 }, { 3022, 10, -3 }, { -6399, 10, -4 }, { -15776, 10, -4 }, { -17454, 10, -4 }, { -23474, 10, -4 }, { -26831, 10, -4 }, { -32851, 10, -4 }, { -34529, 10, -4 }, { -6753, 10, -4 }, { 2234, 10, -4 }, { 18293, 10, -4 }, { 11989, 10, -4 }, { -2371, 10, -4 }, { -908, 10, -3 }, { -15765, 10, -4 }, { 29737, 10, -4 }, { -11732, 10, -4 }, { -18546, 10, -4 }, { -24064, 10, -4 }, { 11707, 10, -4 }, { -11409, 10, -4 }, { -20177, 10, -4 }, { -20177, 10, -4 }, { 36, 10, -1 }, { -5287, 10, -4 }, { -199, 10, -4 }, { -36, 10, -1 }, { -26994, 10, -4 }, { -12681, 10, -4 }, { -22433, 10, -4 }, { -27872, 10, -4 }, { -37624, 10, -4 }, { -40342, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 16, 17, 17, 18, 21, 22, 25, 31, 31, 32, 33, 34, 35 }, aid2 { 9, 15, 2, 20, 18, 21, 22, 25, 26, 26, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 895, 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 9 }, { 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 9 }, { 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 '00000371E07B3C000000000000000000000016000000000000003C7881 000580160000B14000001E00140000000D2CE1980632CE8350040088022DD2D800820800252200 2888010E6CC91E6632C4F59B9F3928E7C619DCE987FED8F38EC0000142000A0000800002840014 0000000000000000'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/C25H25N3O8/c1-14(30)28-20-10-27-19-8-17(11-29)9-21( 33-12-16-6-4-3-5-7-16)22(19)18(13-34-24(26)32)25(36-27,23(20)28)35-15(2)31/h3- 9,11,18,20,23H,10,12-13H2,1-2H3,(H2,26,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "NMQQQRBRBJMTSO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 12, 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 { 495164165, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H25N3O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4954813, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OCC5=CC=CC=C5)C=O)N(C2)O3)COC( =O)N)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OCC5=CC=CC=C5)C=O)N(C2)O3)COC( =O)N)OC(=O)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 { 138, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 495164165, 10, -6 } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }