PC-Compound ::= { id { id cid 54664482 }, 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 }, 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, 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, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 49, 14, 17, 23, 8, 10, 14, 12, 13, 23, 17, 26, 47, 9, 12, 29, 11, 15, 30, 11, 13, 31, 17, 32, 33, 34, 20, 16, 35, 36, 18, 19, 37, 21, 40, 41, 22, 38, 39, 24, 42, 22, 45, 46, 43, 44, 25, 25, 48, 50, 27, 51, 52, 28, 53, 54, 55, 56, 57 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 17, below 32, parity clockwise, 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 }, conformers { { x { { 100323, 10, -4 }, { 42317, 10, -4 }, { 80415, 10, -4 }, { 2, 10, 0 }, { 57317, 10, -4 }, { 37608, 10, -4 }, { 95415, 10, -4 }, { 64683, 10, -4 }, { 83003, 10, -4 }, { 62095, 10, -4 }, { 80415, 10, -4 }, { 38654, 10, -4 }, { 46744, 10, -4 }, { 52317, 10, -4 }, { 91663, 10, -4 }, { 57317, 10, -4 }, { 85415, 10, -4 }, { 67262, 10, -4 }, { 5325, 10, -3 }, { 47992, 10, -4 }, { 69342, 10, -4 }, { 60681, 10, -4 }, { 29088, 10, -4 }, { 39612, 10, -4 }, { 30097, 10, -4 }, { 100415, 10, -4 }, { 110415, 10, -4 }, { 115415, 10, -4 }, { 66883, 10, -4 }, { 87922, 10, -4 }, { 59895, 10, -4 }, { 76327, 10, -4 }, { 37631, 10, -4 }, { 32456, 10, -4 }, { 95648, 10, -4 }, { 87678, 10, -4 }, { 51126, 10, -4 }, { 49606, 10, -4 }, { 4788, 10, -3 }, { 67262, 10, -4 }, { 73428, 10, -4 }, { 53685, 10, -4 }, { 64326, 10, -4 }, { 56074, 10, -4 }, { 75238, 10, -4 }, { 71863, 10, -4 }, { 98515, 10, -4 }, { 40284, 10, -4 }, { 105693, 10, -4 }, { 25067, 10, -4 }, { 94589, 10, -4 }, { 101491, 10, -4 }, { 116241, 10, -4 }, { 109338, 10, -4 }, { 110045, 10, -4 }, { 118515, 10, -4 }, { 120784, 10, -4 } }, y { { -7461, 10, -4 }, { 18614, 10, -4 }, { -34441, 10, -4 }, { -19715, 10, -4 }, { 9954, 10, -4 }, { -17896, 10, -4 }, { -2578, 10, -3 }, { 127, 10, -4 }, { -7461, 10, -4 }, { -9532, 10, -4 }, { -1712, 10, -3 }, { -7951, 10, -4 }, { -21963, 10, -4 }, { 18614, 10, -4 }, { -2461, 10, -4 }, { 27274, 10, -4 }, { -2578, 10, -3 }, { 28319, 10, -4 }, { 3641, 10, -3 }, { -32304, 10, -4 }, { 38101, 10, -4 }, { 43101, 10, -4 }, { -23888, 10, -4 }, { -38492, 10, -4 }, { -34255, 10, -4 }, { -34441, 10, -4 }, { -34441, 10, -4 }, { -43101, 10, -4 }, { 8338, 10, -4 }, { -11235, 10, -4 }, { -17742, 10, -4 }, { -21782, 10, -4 }, { -1836, 10, -4 }, { -814, 10, -3 }, { 2289, 10, -4 }, { 2289, 10, -4 }, { 27598, 10, -4 }, { 41425, 10, -4 }, { 3331, 10, -3 }, { 22119, 10, -4 }, { 27671, 10, -4 }, { -34761, 10, -4 }, { 48117, 10, -4 }, { 47249, 10, -4 }, { 36185, 10, -4 }, { 43765, 10, -4 }, { -20411, 10, -4 }, { -44655, 10, -4 }, { -4361, 10, -4 }, { -3788, 10, -3 }, { -36561, 10, -4 }, { -40546, 10, -4 }, { -3232, 10, -3 }, { -28335, 10, -4 }, { -46201, 10, -4 }, { -4847, 10, -3 }, { -40001, 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, 23, 24 }, aid2 { 13, 23, 29, 15, 31, 17, 20, 24, 25, 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 { 725, 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 '00000371E07B38000000000000000000000000000001E20000002C4000 000580000000800000001E00100800000D28E18006020003C00200880025525000800000200200 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/C21H29N3O4/c1-2-10-22-20(27)18-14(12-25)16-11-23-15 (8-5-9-17(23)26)19(18)24(16)21(28)13-6-3-4-7-13/h5,8-9,13-14,16,18-19,25H,2-4, 6-7,10-12H2,1H3,(H,22,27)/t14-,16-,18+,19+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "UQLMCAKTHKQMAA-JZGRTCEGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 6, 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 { 387215806, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C21H29N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 38747266, 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(=O)C=CC=C3C1N2C(=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(=O)C=CC=C3[C@@H]1N2C(=O)C4C CCC4)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 { 387215806, 10, -6 } } }, count { heavy-atom 28, 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 } }