PC-Compounds ::= { { id { id cid 23037942 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { i, o, n, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8 }, aid2 { 9, 4, 14, 10, 6, 7, 6, 8, 10, 11, 9, 12, 9, 13 }, order { single, single, single, triple, single, double, double, single, single, single, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { 25614, 10, -4 }, { 1322, 10, -3 }, { -35765, 10, -4 }, { 844, 10, -3 }, { -10219, 10, -4 }, { -532, 10, -3 }, { 17302, 10, -4 }, { -1358, 10, -4 }, { 12403, 10, -4 }, { -24316, 10, -4 }, { -12155, 10, -4 }, { 28017, 10, -4 }, { -5239, 10, -4 }, { 22942, 10, -4 } }, y { { 25599, 10, -4 }, { -2702, 10, -3 }, { 5306, 10, -4 }, { -14276, 10, -4 }, { 1072, 10, -4 }, { -11987, 10, -4 }, { -3504, 10, -4 }, { 11844, 10, -4 }, { 9557, 10, -4 }, { 3409, 10, -4 }, { -20452, 10, -4 }, { -5374, 10, -4 }, { 22013, 10, -4 }, { -26748, 10, -4 } }, z { { 5, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 4, 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 "015F87F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 181102, 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 { 20297, 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 { "1 1 18410011056847063300", "12716758 59 17908713070117113988", "13380535 76 18264765635078748232", "14325111 11 18266741461853588705", "16945 1 18410855417183770084", "19021347 4 18121499321698458624", "193761 8 18266458900445421926", "20645477 70 18339355276443419367", "20871998 184 17262451003166023574", "20871998 22 17838619954954162895", "21040471 1 18122343738096911972", "21499 59 18265605662279224781", "21524375 3 18191861434388920000", "23552423 10 18412262809521512237", "241688 4 17690000029258066018", "2748010 2 18193006021761478822", "3071541 12 18340212907691221364", "528862 383 18334848424792426704", "7364860 26 18341332206270006492", "81228 2 17042600917013312048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20688, 10, -2 }, { 413, 10, -2 }, { 259, 10, -2 }, { 63, 10, -2 }, { 22, 10, -2 }, { 18, 10, -1 }, { 0, 10, 0 }, { -387, 10, -2 }, { 0, 10, 0 }, { 31, 10, -2 }, { 0, 10, 0 }, { 13, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 411576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1254, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.08", "10 0.48", "11 0.15", "12 0.15", "13 0.15", "14 0.45", "2 -0.53", "3 -0.56", "4 0.08", "5 0.07", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 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 { "4", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 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 3 } } }