PC-Compound ::= { id { id cid 54661396 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 25, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 44, 45, 20, 42, 43, 20, 46, 47, 48, 49, 24, 50, 23, 24, 26, 52, 27, 54, 55, 28, 56, 29, 57, 58, 30, 59, 60, 61, 62, 63, 64, 65 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 13, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 15, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 9, below 34, parity counterclockwise, type tetrahedral }, planar { left 26, ltop 23, lbottom 56, right 28, rtop 30, rbottom 59, 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, 65 }, conformers { { x { { 103994, 10, -4 }, { 84085, 10, -4 }, { 2367, 10, -3 }, { 60988, 10, -4 }, { 41278, 10, -4 }, { 99085, 10, -4 }, { 68354, 10, -4 }, { 65766, 10, -4 }, { 86673, 10, -4 }, { 84085, 10, -4 }, { 42324, 10, -4 }, { 55988, 10, -4 }, { 50414, 10, -4 }, { 60988, 10, -4 }, { 95333, 10, -4 }, { 89085, 10, -4 }, { 70933, 10, -4 }, { 5692, 10, -3 }, { 73012, 10, -4 }, { 64352, 10, -4 }, { 51662, 10, -4 }, { 32758, 10, -4 }, { 33767, 10, -4 }, { 43283, 10, -4 }, { 104085, 10, -4 }, { 25654, 10, -4 }, { 114085, 10, -4 }, { 26661, 10, -4 }, { 119085, 10, -4 }, { 35781, 10, -4 }, { 70554, 10, -4 }, { 63566, 10, -4 }, { 91592, 10, -4 }, { 79997, 10, -4 }, { 41301, 10, -4 }, { 36127, 10, -4 }, { 51238, 10, -4 }, { 51238, 10, -4 }, { 64364, 10, -4 }, { 99319, 10, -4 }, { 91348, 10, -4 }, { 53276, 10, -4 }, { 51551, 10, -4 }, { 70933, 10, -4 }, { 77099, 10, -4 }, { 78908, 10, -4 }, { 75534, 10, -4 }, { 67996, 10, -4 }, { 59744, 10, -4 }, { 57355, 10, -4 }, { 102185, 10, -4 }, { 43955, 10, -4 }, { 109363, 10, -4 }, { 98259, 10, -4 }, { 105162, 10, -4 }, { 2, 10, 0 }, { 119911, 10, -4 }, { 113008, 10, -4 }, { 21631, 10, -4 }, { 113716, 10, -4 }, { 122185, 10, -4 }, { 124454, 10, -4 }, { 33237, 10, -4 }, { 41435, 10, -4 }, { 38324, 10, -4 } }, y { { -1934, 10, -4 }, { -28914, 10, -4 }, { -14189, 10, -4 }, { 1548, 10, -3 }, { -1237, 10, -3 }, { -20254, 10, -4 }, { 5654, 10, -4 }, { -4006, 10, -4 }, { -1934, 10, -4 }, { -11594, 10, -4 }, { -2424, 10, -4 }, { 2414, 10, -3 }, { -16437, 10, -4 }, { 328, 10, -2 }, { 3066, 10, -4 }, { -20254, 10, -4 }, { 33846, 10, -4 }, { 41936, 10, -4 }, { 43627, 10, -4 }, { 48627, 10, -4 }, { -26778, 10, -4 }, { -18362, 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 }, { -12216, 10, -4 }, { -5709, 10, -4 }, { -16255, 10, -4 }, { 3691, 10, -4 }, { -2613, 10, -4 }, { 28125, 10, -4 }, { 20155, 10, -4 }, { 27601, 10, -4 }, { 7815, 10, -4 }, { 7815, 10, -4 }, { 46952, 10, -4 }, { 38836, 10, -4 }, { 27646, 10, -4 }, { 33198, 10, -4 }, { 41711, 10, -4 }, { 49291, 10, -4 }, { 53643, 10, -4 }, { 52776, 10, -4 }, { -29234, 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 { 5, 5, 7, 8, 9, 10, 13, 21, 22, 23 }, aid2 { 13, 22, 31, 32, 15, 16, 21, 24, 23, 24 } } } } } }, 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 { 766, 10, 0 } }, { 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 7 }, { 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 '00000371F07B30000000000000000000000000000001E20000002C4000 000580000000800000001E00100800000D28E18006020003C00200880225525000800000200200 08088108004808501A00C100144000069600888183BE11020E8000000000000000000000000000 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/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4-2 )18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22,2 8H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/b7-3-/t18-,20-,21+,22+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "GKHQQRXCSHYBEI-JQCMWGLASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 25, 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 { 413267842, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C24H35N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 413553, 10, -3 } }, { 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)C1N2CC4CCCC4)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 CC4CCCC4)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 { 729, 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 { 413267842, 10, -6 } } }, count { heavy-atom 30, 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 } }