PC-Compounds ::= { { id { id cid 596364 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 11, 11, 11 }, aid2 { 10, 7, 9, 13, 7, 12, 15, 10, 12, 12, 19, 20, 7, 8, 10, 9, 11, 14, 16, 17, 18 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, 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, 18, 19, 20 }, conformers { { x { { 1625, 10, -4 }, { 9833, 10, -4 }, { -13142, 10, -4 }, { -16722, 10, -4 }, { -3465, 10, -3 }, { 5614, 10, -4 }, { 79, 10, -4 }, { 19639, 10, -4 }, { 21979, 10, -4 }, { -3, 10, -1 }, { 29987, 10, -4 }, { -21242, 10, -4 }, { 8495, 10, -4 }, { 31172, 10, -4 }, { -17256, 10, -4 }, { 29038, 10, -4 }, { 40069, 10, -4 }, { 29027, 10, -4 }, { -37992, 10, -4 }, { -41615, 10, -4 } }, y { { -25037, 10, -4 }, { 20003, 10, -4 }, { 12697, 10, -4 }, { -10993, 10, -4 }, { 4298, 10, -4 }, { -1959, 10, -4 }, { 10569, 10, -4 }, { -135, 10, -4 }, { 13514, 10, -4 }, { -13688, 10, -4 }, { -10662, 10, -4 }, { 1393, 10, -4 }, { 30026, 10, -4 }, { 19206, 10, -4 }, { 21976, 10, -4 }, { -16997, 10, -4 }, { -6392, 10, -4 }, { -16996, 10, -4 }, { 13873, 10, -4 }, { -3074, 10, -4 } }, z { { -15, 10, -4 }, { -8, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { 9, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 12, 10, -4 }, { 1, 10, -4 }, { -13, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { -8867, 10, -4 }, { 18, 10, -4 }, { 889, 10, -3 }, { 7, 10, -4 }, { 15, 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 "0009198C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 272105, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40851, 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 { "11471102 20 18410288082612286045", "12423570 1 17247257504722279740", "13380535 21 18192445279521571788", "13380535 76 18268423719249919372", "14325111 11 18410856598595370465", "16945 1 18338517439106661927", "193761 8 18050287273603545990", "20645476 183 17823437026841036110", "21040471 1 18266741474706634212", "21501502 16 18194960962088941590", "2334 1 18266741479070127815", "23402655 69 18123169223002510773", "23463225 33 18263361387279792922", "23552423 10 18117841216543035292", "23559900 14 18270132343994884620", "241688 4 17474110899479663722", "2748010 2 18337955708971471055", "5084963 1 18202281389999676641", "528886 8 18411132537058374515", "63268167 104 18412548733857696257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22116, 10, -2 }, { 39, 10, -1 }, { 205, 10, -2 }, { 58, 10, -2 }, { 109, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { -16, 10, -2 }, { 0, 10, 0 }, { -52, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 486623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 118, 10, 0 } } } } }, 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 } } } } }, 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 -0.57", "10 0.87", "11 0.18", "12 0.55", "13 0.27", "14 0.15", "15 0.4", "19 0.4", "2 0.03", "20 0.4", "3 -0.53", "4 -0.66", "5 -0.85", "6 -0.09", "7 -0.07", "8 -0.18", "9 -0.3" } }, { 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 { 0, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "5 2 6 7 8 9 rings", "6 3 4 6 7 10 12 rings" } } }, count { heavy-atom 12, 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 17 } } }