PC-Compound ::= { id { id cid 54664511 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 52, 14, 17, 21, 8, 10, 14, 12, 13, 21, 17, 26, 50, 9, 12, 32, 11, 15, 33, 11, 13, 34, 17, 35, 36, 37, 20, 16, 38, 39, 18, 19, 40, 22, 41, 42, 23, 43, 44, 25, 45, 24, 23, 46, 47, 48, 49, 25, 27, 51, 28, 53, 54, 29, 55, 30, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 35, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 24, lbottom 55, right 29, rtop 31, rbottom 58, parity same, type planar } }, 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 }, conformers { { x { { 25692, 10, -4 }, { 83698, 10, -4 }, { 45601, 10, -4 }, { 106016, 10, -4 }, { 68698, 10, -4 }, { 88408, 10, -4 }, { 30601, 10, -4 }, { 61332, 10, -4 }, { 43013, 10, -4 }, { 63921, 10, -4 }, { 45601, 10, -4 }, { 87362, 10, -4 }, { 79272, 10, -4 }, { 73698, 10, -4 }, { 34353, 10, -4 }, { 68698, 10, -4 }, { 40601, 10, -4 }, { 58753, 10, -4 }, { 72766, 10, -4 }, { 78024, 10, -4 }, { 96928, 10, -4 }, { 56674, 10, -4 }, { 65334, 10, -4 }, { 95919, 10, -4 }, { 86403, 10, -4 }, { 25601, 10, -4 }, { 104032, 10, -4 }, { 15601, 10, -4 }, { 103025, 10, -4 }, { 10601, 10, -4 }, { 93905, 10, -4 }, { 59132, 10, -4 }, { 38094, 10, -4 }, { 6612, 10, -3 }, { 49689, 10, -4 }, { 88385, 10, -4 }, { 93559, 10, -4 }, { 30367, 10, -4 }, { 38338, 10, -4 }, { 65322, 10, -4 }, { 58753, 10, -4 }, { 52587, 10, -4 }, { 7641, 10, -3 }, { 78135, 10, -4 }, { 72331, 10, -4 }, { 50778, 10, -4 }, { 54152, 10, -4 }, { 6169, 10, -3 }, { 69942, 10, -4 }, { 27501, 10, -4 }, { 85731, 10, -4 }, { 20323, 10, -4 }, { 31427, 10, -4 }, { 24524, 10, -4 }, { 109686, 10, -4 }, { 9775, 10, -4 }, { 16678, 10, -4 }, { 108055, 10, -4 }, { 1597, 10, -3 }, { 7501, 10, -4 }, { 5232, 10, -4 }, { 96449, 10, -4 }, { 88251, 10, -4 }, { 91362, 10, -4 } }, y { { -1934, 10, -4 }, { 2414, 10, -3 }, { -28914, 10, -4 }, { -14189, 10, -4 }, { 1548, 10, -3 }, { -1237, 10, -3 }, { -20254, 10, -4 }, { 5654, 10, -4 }, { -1934, 10, -4 }, { -4006, 10, -4 }, { -11594, 10, -4 }, { -2424, 10, -4 }, { -16437, 10, -4 }, { 2414, 10, -3 }, { 3066, 10, -4 }, { 328, 10, -2 }, { -20254, 10, -4 }, { 33846, 10, -4 }, { 41936, 10, -4 }, { -26778, 10, -4 }, { -18362, 10, -4 }, { 43627, 10, -4 }, { 48627, 10, -4 }, { -28729, 10, -4 }, { -32966, 10, -4 }, { -28914, 10, -4 }, { -34575, 10, -4 }, { -28914, 10, -4 }, { -44525, 10, -4 }, { -37574, 10, -4 }, { -48627, 10, -4 }, { 13864, 10, -4 }, { -5709, 10, -4 }, { -12216, 10, -4 }, { -16255, 10, -4 }, { 3691, 10, -4 }, { -2613, 10, -4 }, { 7815, 10, -4 }, { 7815, 10, -4 }, { 27601, 10, -4 }, { 27646, 10, -4 }, { 33198, 10, -4 }, { 46952, 10, -4 }, { 38836, 10, -4 }, { -29234, 10, -4 }, { 41711, 10, -4 }, { 49291, 10, -4 }, { 53643, 10, -4 }, { 52776, 10, -4 }, { -14885, 10, -4 }, { -39129, 10, -4 }, { 1166, 10, -4 }, { -31035, 10, -4 }, { -3502, 10, -3 }, { -32032, 10, -4 }, { -26794, 10, -4 }, { -22808, 10, -4 }, { -48149, 10, -4 }, { -40674, 10, -4 }, { -42944, 10, -4 }, { -34474, 10, -4 }, { -54281, 10, -4 }, { -51171, 10, -4 }, { -42973, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 10, 11, 13, 20, 21, 24 }, aid2 { 13, 21, 32, 15, 34, 17, 20, 25, 24, 25 } } } } } }, 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 "2011.12.21" }, value fval { 84, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, 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 "2011.12.21" }, value binary '00000371F07B38000000000000000000000000000001E20000002C4000 000580000000800000001E00100800000D28E18006020003C00200880225525000800000200200 08088108004808501A00C100144000069600888183BE19020E8000000000000000000000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C24H33N3O4/c1-3-7-15-10-11-18-21-20(22(29)25-12-4-2 )17(14-28)19(13-26(18)23(15)30)27(21)24(31)16-8-5-6-9-16/h3,7,10-11,16-17,19-2 1,28H,4-6,8-9,12-14H2,1-2H3,(H,25,29)/b7-3-/t17-,19-,20+,21+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "PFBACNMROORGKQ-ZIISNOPNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 427247107, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C24H33N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 42753652, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2C(=O)C4CCCC4)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)/C=C\C)[C@H]1N2 C(=O)C4CCCC4)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 427247107, 10, -6 } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }