PC-Compound ::= { id { id cid 54662715 }, 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 }, 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, 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, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 56, 16, 17, 23, 8, 10, 16, 12, 13, 23, 17, 22, 47, 9, 12, 30, 11, 15, 31, 11, 13, 32, 17, 33, 34, 35, 21, 18, 19, 20, 36, 37, 38, 18, 39, 40, 20, 41, 42, 43, 44, 28, 45, 24, 25, 46, 29, 26, 48, 49, 27, 50, 51, 27, 52, 53, 54, 55, 29, 57, 58 }, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 33, 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 }, conformers { { x { { 39748, 10, -4 }, { 89094, 10, -4 }, { 50996, 10, -4 }, { 111411, 10, -4 }, { 74094, 10, -4 }, { 93803, 10, -4 }, { 35996, 10, -4 }, { 66728, 10, -4 }, { 48408, 10, -4 }, { 69316, 10, -4 }, { 50996, 10, -4 }, { 92758, 10, -4 }, { 84668, 10, -4 }, { 79094, 10, -4 }, { 39748, 10, -4 }, { 79094, 10, -4 }, { 45996, 10, -4 }, { 74094, 10, -4 }, { 79094, 10, -4 }, { 87754, 10, -4 }, { 83419, 10, -4 }, { 30996, 10, -4 }, { 102323, 10, -4 }, { 35064, 10, -4 }, { 21051, 10, -4 }, { 27632, 10, -4 }, { 18972, 10, -4 }, { 91799, 10, -4 }, { 101314, 10, -4 }, { 64528, 10, -4 }, { 43489, 10, -4 }, { 71516, 10, -4 }, { 55084, 10, -4 }, { 9378, 10, -3 }, { 98955, 10, -4 }, { 83478, 10, -4 }, { 37627, 10, -4 }, { 33642, 10, -4 }, { 69344, 10, -4 }, { 69344, 10, -4 }, { 72988, 10, -4 }, { 81214, 10, -4 }, { 91739, 10, -4 }, { 91739, 10, -4 }, { 77726, 10, -4 }, { 2762, 10, -3 }, { 32896, 10, -4 }, { 40433, 10, -4 }, { 38708, 10, -4 }, { 14885, 10, -4 }, { 21051, 10, -4 }, { 3224, 10, -3 }, { 23988, 10, -4 }, { 1645, 10, -3 }, { 13076, 10, -4 }, { 34379, 10, -4 }, { 91127, 10, -4 }, { 106344, 10, -4 } }, y { { 9706, 10, -4 }, { 2078, 10, -3 }, { -32274, 10, -4 }, { -17549, 10, -4 }, { 1212, 10, -3 }, { -15729, 10, -4 }, { -23614, 10, -4 }, { 2294, 10, -4 }, { -5294, 10, -4 }, { -7365, 10, -4 }, { -14954, 10, -4 }, { -5784, 10, -4 }, { -19797, 10, -4 }, { 38101, 10, -4 }, { -294, 10, -4 }, { 2078, 10, -3 }, { -23614, 10, -4 }, { 29441, 10, -4 }, { 48101, 10, -4 }, { 43101, 10, -4 }, { -30138, 10, -4 }, { -32274, 10, -4 }, { -21721, 10, -4 }, { -4141, 10, -3 }, { -33319, 10, -4 }, { -48101, 10, -4 }, { -43101, 10, -4 }, { -36325, 10, -4 }, { -32089, 10, -4 }, { 10504, 10, -4 }, { -9069, 10, -4 }, { -15576, 10, -4 }, { -19615, 10, -4 }, { 331, 10, -4 }, { -5973, 10, -4 }, { 33717, 10, -4 }, { -612, 10, -3 }, { 782, 10, -4 }, { 25455, 10, -4 }, { 33426, 10, -4 }, { 49177, 10, -4 }, { 53927, 10, -4 }, { 4785, 10, -3 }, { 38351, 10, -4 }, { -32594, 10, -4 }, { -27074, 10, -4 }, { -18244, 10, -4 }, { -3831, 10, -3 }, { -46425, 10, -4 }, { -32671, 10, -4 }, { -27119, 10, -4 }, { -52249, 10, -4 }, { -53117, 10, -4 }, { -48765, 10, -4 }, { -41185, 10, -4 }, { 12806, 10, -4 }, { -42489, 10, -4 }, { -35714, 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, 21, 23, 28 }, aid2 { 13, 23, 30, 15, 32, 17, 21, 28, 29, 29 } } } } } }, 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 { 781, 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 5 }, { 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 '00000371E07B38000000000000000000000018000001E20000002C4000 000580000000800000001E00100800000D28E18006000003C00200880025525000800000200200 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/C22H29N3O4/c26-12-15-17-11-24-16(6-3-7-18(24)27)21( 25(17)19(28)10-13-8-9-13)20(15)22(29)23-14-4-1-2-5-14/h3,6-7,13-15,17,20-21,26 H,1-2,4-5,8-12H2,(H,23,29)/t15-,17-,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 "VTFXNYFHEZOADU-YHEJVBIMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 5, 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 { 399215806, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C22H29N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 39948336, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C1CCC(C1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3C(=O)CC5CC5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3C( =O)CC5CC5)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 { 399215806, 10, -6 } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }