PC-Compound ::= { id { id cid 6433396 }, 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 }, element { cl, cl, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15 }, aid2 { 15, 7, 8, 9, 13, 7, 10, 11, 8, 10, 12, 9, 11, 12, 20, 21, 18, 19, 16, 17, 26, 27, 24, 25, 22, 23, 14, 28, 29, 15, 30, 31 }, order { 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 { planar { left 14, ltop 13, lbottom 30, right 15, rtop 31, rbottom 1, parity opposite, 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 }, conformers { { x { { 63626, 10, -4 }, { 0, 10, 0 }, { 46306, 10, -4 }, { 54668, 10, -4 }, { 37944, 10, -4 }, { 39395, 10, -4 }, { 54668, 10, -4 }, { 37944, 10, -4 }, { 39395, 10, -4 }, { 46306, 10, -4 }, { 48452, 10, -4 }, { 29576, 10, -4 }, { 46306, 10, -4 }, { 54966, 10, -4 }, { 54966, 10, -4 }, { 35959, 10, -4 }, { 33461, 10, -4 }, { 35823, 10, -4 }, { 31838, 10, -4 }, { 60774, 10, -4 }, { 56788, 10, -4 }, { 24764, 10, -4 }, { 27644, 10, -4 }, { 45358, 10, -4 }, { 53703, 10, -4 }, { 42606, 10, -4 }, { 50006, 10, -4 }, { 44185, 10, -4 }, { 402, 10, -2 }, { 60336, 10, -4 }, { 49597, 10, -4 } }, y { { 58975, 10, -4 }, { 27011, 10, -4 }, { 28975, 10, -4 }, { 14492, 10, -4 }, { 14492, 10, -4 }, { 10141, 10, -4 }, { 24147, 10, -4 }, { 24147, 10, -4 }, { 20594, 10, -4 }, { 11464, 10, -4 }, { 5373, 10, -4 }, { 9664, 10, -4 }, { 38975, 10, -4 }, { 43975, 10, -4 }, { 53975, 10, -4 }, { 25754, 10, -4 }, { 18798, 10, -4 }, { 29973, 10, -4 }, { 2307, 10, -3 }, { 2307, 10, -3 }, { 29973, 10, -4 }, { 13573, 10, -4 }, { 3773, 10, -4 }, { 0, 10, 0 }, { 2077, 10, -4 }, { 6489, 10, -4 }, { 6489, 10, -4 }, { 44801, 10, -4 }, { 37898, 10, -4 }, { 40875, 10, -4 }, { 57075, 10, -4 } } } } } }, 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 { 224, 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 4 }, { 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 0 }, { 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 '00000371E07380000600000000000000000000000000000000002C58B1 600000000000000000001C02000000000803C10044010003000000800020420000800000000000 080000080000800000000100000000080002000000000000000000000000000000000000000000 0000000000000000'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/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11 )9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UKHVLWKBNNSRRR-TYYBGVCCSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 250075202, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C9H16Cl2N4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 25115614, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[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 { 97, 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 { 250075202, 10, -6 } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }