PC-Compounds ::= { { id { id cid 4962538 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 13, 5, 6, 14, 6, 7, 13, 21, 22, 7, 9, 8, 10, 13, 15, 16, 11, 17, 12, 18, 12, 19, 20 }, order { double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 21, 22 }, conformers { { x { { 3707, 10, -3 }, { 1081, 10, -4 }, { 1486, 10, -4 }, { 35208, 10, -4 }, { -11644, 10, -4 }, { 8546, 10, -4 }, { -11134, 10, -4 }, { 22803, 10, -4 }, { -23204, 10, -4 }, { -22753, 10, -4 }, { -34675, 10, -4 }, { -34474, 10, -4 }, { 31691, 10, -4 }, { 4334, 10, -4 }, { 24687, 10, -4 }, { 25487, 10, -4 }, { -23334, 10, -4 }, { -227, 10, -2 }, { -43918, 10, -4 }, { -4355, 10, -3 }, { 31988, 10, -4 }, { 41152, 10, -4 } }, y { { -13629, 10, -4 }, { 11123, 10, -4 }, { -11069, 10, -4 }, { 12867, 10, -4 }, { 7062, 10, -4 }, { -6, 10, -3 }, { -6828, 10, -4 }, { 898, 10, -4 }, { 14129, 10, -4 }, { -1427, 10, -3 }, { 6563, 10, -4 }, { -7385, 10, -4 }, { 6, 10, -2 }, { 20694, 10, -4 }, { 10148, 10, -4 }, { -7404, 10, -4 }, { 24955, 10, -4 }, { -25111, 10, -4 }, { 11643, 10, -4 }, { -12993, 10, -4 }, { 21543, 10, -4 }, { 13677, 10, -4 } }, z { { -9001, 10, -4 }, { 425, 10, -3 }, { 5417, 10, -4 }, { -7028, 10, -4 }, { 1146, 10, -4 }, { 6722, 10, -4 }, { 1942, 10, -4 }, { 1037, 10, -3 }, { -2188, 10, -4 }, { -714, 10, -4 }, { -4798, 10, -4 }, { -4081, 10, -4 }, { -2037, 10, -4 }, { 4624, 10, -4 }, { 15959, 10, -4 }, { 17015, 10, -4 }, { -2739, 10, -4 }, { -184, 10, -4 }, { -7436, 10, -4 }, { -6165, 10, -4 }, { -2862, 10, -4 }, { -1521, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004BB8EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 220094, 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 { 25478, 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 { "10465860 71 18409175406672306180", "11206711 2 18336248107721862301", "11769659 78 16486960834757990735", "12032990 46 18342739641404538195", "12186901 62 18335423422313664799", "12932764 1 17313378998468711628", "13296908 3 17774996907943864090", "14325111 11 18408601457070217256", "14993402 34 17821444660089070671", "15775835 57 17530964683273666132", "16945 1 18337938057093630555", "18186145 218 17967249788962727286", "200 152 17346598547895545606", "20201158 50 17988366970831917990", "20279233 1 17774994709221412378", "20281407 28 17775566467830997730", "20281475 54 18060423546640719679", "20361792 2 15267340712895299856", "20645476 183 17894349985982118474", "20645477 70 17561082488691618694", "20653085 51 18260275122274900448", "22485316 2 17489582376876224126", "23402539 116 18335692854587173140", "23403322 49 17844817988458386742", "23552423 10 18189044296525207603", "23559900 14 18343297059941060400", "2748010 2 17977087287295575859", "42 15 10952056653953837644", "7364860 26 18054504974322528728", "93112 12 18410015416455107534", "9882013 296 7853273333604201214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25644, 10, -2 }, { 693, 10, -2 }, { 151, 10, -2 }, { 9, 10, -1 }, { 264, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 57, 10, -2 }, { 222, 10, -2 }, { -6, 10, -2 }, { 2, 10, -1 }, { 48, 10, -2 }, { 2, 10, -2 }, { 27, 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 { 54198, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1461, 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 "2012.02.08" }, value ivec { 1, 6, 7, 4, 5, 8, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.38", "14 0.27", "17 0.15", "18 0.15", "19 0.15", "2 0.03", "20 0.15", "21 0.37", "22 0.37", "3 -0.57", "4 -0.8", "5 -0.15", "6 0.01", "7 0.23", "8 0.24", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 2 donor", "3 2 3 6 cation", "5 2 3 5 6 7 rings", "6 5 7 9 10 11 12 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 5 } } }