PC-Compounds ::= { { id { id cid 119219 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11 }, aid2 { 8, 18, 9, 19, 11, 5, 6, 7, 11, 12, 13, 8, 14, 10, 15, 9, 10, 16, 17 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 18, 19 }, conformers { { x { { -21357, 10, -4 }, { -31461, 10, -4 }, { 28583, 10, -4 }, { 8308, 10, -4 }, { 22599, 10, -4 }, { 12, 10, -4 }, { 3237, 10, -4 }, { -13355, 10, -4 }, { -18426, 10, -4 }, { -1013, 10, -3 }, { 31988, 10, -4 }, { 26099, 10, -4 }, { 23724, 10, -4 }, { 3911, 10, -4 }, { 9604, 10, -4 }, { -13948, 10, -4 }, { 42547, 10, -4 }, { -30253, 10, -4 }, { -3318, 10, -3 } }, y { { 19181, 10, -4 }, { -6324, 10, -4 }, { 1681, 10, -4 }, { -1224, 10, -4 }, { 566, 10, -4 }, { 9905, 10, -4 }, { -14023, 10, -4 }, { 8235, 10, -4 }, { -4563, 10, -4 }, { -15692, 10, -4 }, { 2258, 10, -4 }, { -8021, 10, -4 }, { 9373, 10, -4 }, { 1991, 10, -3 }, { -22772, 10, -4 }, { -25719, 10, -4 }, { 4009, 10, -4 }, { 16174, 10, -4 }, { -1583, 10, -3 } }, z { { 644, 10, -4 }, { 5096, 10, -4 }, { 13968, 10, -4 }, { -5679, 10, -4 }, { -9544, 10, -4 }, { -4304, 10, -4 }, { -3436, 10, -4 }, { -687, 10, -4 }, { 1559, 10, -4 }, { 184, 10, -4 }, { 2198, 10, -4 }, { -15395, 10, -4 }, { -1598, 10, -3 }, { -6018, 10, -4 }, { -4456, 10, -4 }, { 1908, 10, -4 }, { -498, 10, -4 }, { 3191, 10, -4 }, { 6228, 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 "0001D1B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 21583, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20301, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 18412266167922174017", "11769659 78 16153989178651416331", "12932764 1 17775569727948546126", "14325111 11 18410860923632582588", "15310529 11 16515684497822754622", "16945 1 18410862095974155039", "20645464 45 17989205949679890070", "20871998 184 18200038480832013631", "21040471 1 18337682892590755062", "22445834 79 17822280272036630706", "23211744 41 17917714578065148622", "23552423 10 18042418940662096966", "2748010 2 18193570969033117503", "369184 2 17846776317045086030", "5084963 1 18200894910279698526", "53812653 166 18272091543763599777" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 438, 10, -2 }, { 15, 10, -1 }, { 9, 10, -1 }, { 149, 10, -2 }, { 9, 10, -2 }, { 11, 10, -2 }, { 41, 10, -2 }, { 113, 10, -2 }, { -98, 10, -2 }, { -6, 10, -2 }, { 61, 10, -2 }, { 1, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 434848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1182, 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 "2012.02.08" }, value ivec { 1, 7, 12, 9, 3, 6, 8, 10, 2, 11, 5, 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 { "17", "1 -0.53", "10 -0.15", "11 0.45", "14 0.15", "15 0.15", "16 0.15", "17 0.06", "18 0.45", "19 0.45", "2 -0.53", "3 -0.57", "4 -0.14", "5 0.2", "6 -0.15", "7 -0.15", "8 0.08", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "4", "1 1 donor", "1 2 donor", "1 3 acceptor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 28 } } }