PC-Compounds ::= { { id { id cid 11761 }, 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, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13 }, aid2 { 5, 5, 6, 6, 8, 9, 8, 10, 12, 9, 11, 13, 14, 13, 15, 16, 17, 18, 19 }, order { single, double, single, double, single, single, double, single, single, single, double, double, single, single, 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 }, conformers { { x { { 3234, 10, -4 }, { 3238, 10, -4 }, { 25373, 10, -4 }, { 25379, 10, -4 }, { 1203, 10, -4 }, { 19401, 10, -4 }, { -17366, 10, -4 }, { -3623, 10, -4 }, { 5312, 10, -4 }, { -22175, 10, -4 }, { 505, 10, -4 }, { -27242, 10, -4 }, { -13239, 10, -4 }, { -32849, 10, -4 }, { 7341, 10, -4 }, { -26024, 10, -4 }, { -26029, 10, -4 }, { -37568, 10, -4 }, { -16982, 10, -4 } }, y { { -22337, 10, -4 }, { -22336, 10, -4 }, { 4504, 10, -4 }, { 4504, 10, -4 }, { -16675, 10, -4 }, { 5385, 10, -4 }, { -869, 10, -4 }, { -3252, 10, -4 }, { 7458, 10, -4 }, { 12225, 10, -4 }, { 20552, 10, -4 }, { -12094, 10, -4 }, { 22935, 10, -4 }, { 14272, 10, -4 }, { 29009, 10, -4 }, { -18308, 10, -4 }, { -18293, 10, -4 }, { -8431, 10, -4 }, { 33131, 10, -4 } }, z { { 10975, 10, -4 }, { -10978, 10, -4 }, { 1098, 10, -3 }, { -10973, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -8927, 10, -4 }, { 895, 10, -3 }, { -1, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002DF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 455533, 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 { 35686, 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 { "10353120 184 18338239387498454821", "12423570 1 10715773658366392345", "12524768 44 17909553105068170205", "13380535 21 18125176952118328153", "13380535 76 18194670489308843485", "13380536 237 17975390448400775181", "161256 15 18124330306600309941", "16945 1 18338516451485788391", "193761 8 18122626050697526021", "20511035 2 17835230156473902653", "20645476 183 17604437434586145502", "20871998 184 18270678804560605316", "21040471 1 18194402190970316389", "2334 1 18050286960351105861", "23419403 2 15670602983313620009", "23552423 10 18045508508259027917", "23559900 14 18128544756972652422", "241688 4 18341346508363357249", "2748010 2 18412546479015527685", "5084963 1 18130517430112271521", "53812654 25 18051964020071954984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23409, 10, -2 }, { 315, 10, -2 }, { 257, 10, -2 }, { 87, 10, -2 }, { 38, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { -34, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { 0, 10, 0 }, { 43, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 49251, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 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 { "16", "1 -0.52", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 0.15", "15 0.15", "19 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 0.91", "6 0.91", "7 -0.14", "8 0.13", "9 0.13" } }, { 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 { 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 { "7", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 13, 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 1 } } }