PC-Compound ::= { id { id cid 54678 }, 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 }, element { cl, o, n, n, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 13, 5, 8, 9, 22, 15, 16, 36, 6, 7, 21, 10, 23, 11, 24, 25, 13, 26, 27, 14, 28, 29, 12, 17, 12, 16, 15, 30, 31, 20, 32, 33, 18, 34, 19, 35, 19, 37, 38, 39, 40, 41 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 10, below 23, 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 }, conformers { { x { { 6532, 10, -3 }, { 618, 10, -3 }, { 24101, 10, -4 }, { 33982, 10, -4 }, { 23941, 10, -4 }, { 1528, 10, -3 }, { 32601, 10, -4 }, { 15121, 10, -4 }, { 29201, 10, -4 }, { 1528, 10, -3 }, { 32601, 10, -4 }, { 23941, 10, -4 }, { 61, 10, -2 }, { 24302, 10, -4 }, { 24101, 10, -4 }, { 3878, 10, -3 }, { 618, 10, -3 }, { 15121, 10, -4 }, { 61, 10, -2 }, { 29401, 10, -4 }, { 31334, 10, -4 }, { 30301, 10, -4 }, { 7952, 10, -4 }, { 38707, 10, -4 }, { 34722, 10, -4 }, { 19131, 10, -4 }, { 11148, 10, -4 }, { 33904, 10, -4 }, { 33996, 10, -4 }, { 3965, 10, -4 }, { 0, 10, 0 }, { 19599, 10, -4 }, { 19506, 10, -4 }, { 44959, 10, -4 }, { 847, 10, -4 }, { 36842, 10, -4 }, { 15145, 10, -4 }, { 719, 10, -4 }, { 34735, 10, -4 }, { 32563, 10, -4 }, { 24068, 10, -4 } }, y { { 39236, 10, -4 }, { 41961, 10, -4 }, { 52308, 10, -4 }, { 10406, 10, -4 }, { 41893, 10, -4 }, { 36893, 10, -4 }, { 36893, 10, -4 }, { 57585, 10, -4 }, { 6091, 10, -3 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 21893, 10, -4 }, { 52377, 10, -4 }, { 69627, 10, -4 }, { 11478, 10, -4 }, { 19109, 10, -4 }, { 21824, 10, -4 }, { 62, 10, -2 }, { 11408, 10, -4 }, { 78229, 10, -4 }, { 46086, 10, -4 }, { 52236, 10, -4 }, { 32586, 10, -4 }, { 35816, 10, -4 }, { 42719, 10, -4 }, { 62314, 10, -4 }, { 62345, 10, -4 }, { 5687, 10, -3 }, { 6484, 10, -3 }, { 58198, 10, -4 }, { 51269, 10, -4 }, { 73667, 10, -4 }, { 65697, 10, -4 }, { 19626, 10, -4 }, { 24986, 10, -4 }, { 4905, 10, -4 }, { 0, 10, 0 }, { 8329, 10, -4 }, { 75067, 10, -4 }, { 83562, 10, -4 }, { 81391, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 10, 10, 11, 11, 12, 15, 17, 18 }, aid2 { 15, 16, 21, 23, 12, 17, 12, 16, 15, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 335, 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 2 }, { 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 2 }, { 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 2 }, { 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 '00000371E07B20000400000000000000000000000001600000003C6080 000000000058F1F000001E00100000000C3CE19E063EC0F3C99400A00334674400828020310220 08D9A0386C980A26E2C0B19987300864D001D8E807B0D0F20E8000004000120000500006800034 2000000000000000'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/C16H20N2O.ClH/c1-2-6-18-7-8-19-16-12-4-3-5-13-15(12 )11(10-17-13)9-14(16)18;/h3-5,10,14,16-17H,2,6-9H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PNOZBKNRNVWLEB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 292134241, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H21ClN2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29280374, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-]" }, { 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 { 295, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 292134241, 10, -6 } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }