PC-Compounds ::= { { id { id cid 70751 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9 }, aid2 { 8, 17, 10, 7, 10, 13, 7, 15, 16, 9, 10, 7, 8, 9, 11, 12, 14 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { -29726, 10, -4 }, { 31189, 10, -4 }, { 10915, 10, -4 }, { -9505, 10, -4 }, { 12982, 10, -4 }, { -8855, 10, -4 }, { -2803, 10, -4 }, { -23393, 10, -4 }, { 169, 10, -4 }, { 19026, 10, -4 }, { -24903, 10, -4 }, { -28449, 10, -4 }, { 15284, 10, -4 }, { -4706, 10, -4 }, { -19559, 10, -4 }, { -4272, 10, -4 }, { -28882, 10, -4 } }, y { { 674, 10, -3 }, { 96, 10, -4 }, { -10087, 10, -4 }, { -21911, 10, -4 }, { 1348, 10, -3 }, { 1957, 10, -4 }, { -997, 10, -3 }, { 4769, 10, -4 }, { 13725, 10, -4 }, { 1201, 10, -4 }, { 13741, 10, -4 }, { -3424, 10, -4 }, { -19169, 10, -4 }, { 2352, 10, -3 }, { -22213, 10, -4 }, { -30463, 10, -4 }, { -1506, 10, -4 } }, z { { -7892, 10, -4 }, { -2511, 10, -4 }, { -824, 10, -4 }, { 759, 10, -4 }, { 827, 10, -4 }, { 2602, 10, -4 }, { 888, 10, -4 }, { 4632, 10, -4 }, { 2431, 10, -4 }, { -912, 10, -4 }, { 10722, 10, -4 }, { 9845, 10, -4 }, { -21, 10, -2 }, { 3787, 10, -4 }, { 1821, 10, -4 }, { -616, 10, -4 }, { -12979, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001145F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 246724, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 458, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "14325111 11 18410857655035999529", "15310529 11 16950282897130499568", "16945 1 18412269423639383240", "21040471 1 18411138056101964280", "23235685 24 18412826867323437728", "23402655 69 18195512707164349757", "23552423 10 18045504368095053898", "2748010 2 18197221570880609324", "29004967 10 18334868177204687241", "5084963 1 18202843240657890921", "528886 8 18339640049358842809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17911, 10, -2 }, { 357, 10, -2 }, { 163, 10, -2 }, { 67, 10, -2 }, { 17, 10, -2 }, { 63, 10, -2 }, { 2, 10, -2 }, { -69, 10, -2 }, { 58, 10, -2 }, { -25, 10, -2 }, { -7, 10, -2 }, { -23, 10, -2 }, { -6, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36861, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1022, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.68", "10 0.84", "13 0.37", "14 0.06", "15 0.4", "16 0.4", "17 0.4", "2 -0.57", "3 -0.54", "4 -0.9", "5 -0.66", "6 -0.12", "7 0.21", "8 0.42", "9 0.38" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 5 donor", "6 3 5 6 7 9 10 rings" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }