PC-Compounds ::= { { id { id cid 10661 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, o, o, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 12, 12, 12, 13, 13, 13 }, aid2 { 14, 10, 11, 8, 11, 12, 10, 11, 13, 9, 14, 15, 8, 14, 9, 10, 16, 17, 18, 19, 20, 21 }, order { single, double, double, single, single, single, single, single, single, single, 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, 20, 21 }, conformers { { x { { 43178, 10, -4 }, { -6592, 10, -4 }, { -28735, 10, -4 }, { -5466, 10, -4 }, { -17948, 10, -4 }, { 18629, 10, -4 }, { 18945, 10, -4 }, { 6055, 10, -4 }, { 5576, 10, -4 }, { -6452, 10, -4 }, { -18142, 10, -4 }, { -4444, 10, -4 }, { -30901, 10, -4 }, { 26299, 10, -4 }, { 22036, 10, -4 }, { -14303, 10, -4 }, { 998, 10, -4 }, { 986, 10, -4 }, { -30026, 10, -4 }, { -36503, 10, -4 }, { -36459, 10, -4 } }, y { { 1229, 10, -4 }, { 2726, 10, -3 }, { -14147, 10, -4 }, { -14114, 10, -4 }, { 6644, 10, -4 }, { 1131, 10, -3 }, { -10981, 10, -4 }, { -6369, 10, -4 }, { 7304, 10, -4 }, { 14984, 10, -4 }, { -7772, 10, -4 }, { -28653, 10, -4 }, { 1336, 10, -3 }, { -54, 10, -4 }, { 20833, 10, -4 }, { -33371, 10, -4 }, { -31836, 10, -4 }, { -31838, 10, -4 }, { 24247, 10, -4 }, { 10133, 10, -4 }, { 10233, 10, -4 } }, z { { 1, 10, -4 }, { -12, 10, -4 }, { -1, 10, -3 }, { 1, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 15, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 9, 10, -4 }, { 8946, 10, -4 }, { -8951, 10, -4 }, { 79, 10, -4 }, { 8849, 10, -4 }, { -8882, 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 "000029A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 204483, 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 { 30561, 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 { "10967382 1 18266458706897112807", "11132069 177 18341611503798615896", "12032990 46 18338523057045542202", "13380535 76 18339359656413236199", "14325111 11 18410856538513197156", "14614273 12 18116709608472046061", "15775835 57 18336268942207301424", "16945 1 18194683653156622469", "193761 8 17834395618553068335", "20510252 161 18343865511214942096", "20645476 183 17895777156670327302", "20871998 184 18272653467103714982", "21029758 27 18115880765756830853", "22802520 49 17985847955084947166", "2334 1 18410855503341578849", "23402539 116 18271515494070365503", "23402655 69 18196919003963431141", "23463225 33 18190175690153975602", "23557571 272 18200045070071273564", "23559900 14 18343302553473224700", "2748010 2 18410856572783173903", "43471831 8 18334854961801807746", "528886 8 18411131407661395193", "53812653 166 18342735195902338480", "54173680 148 18265335203920177234", "6333449 129 18412542115455400744", "7364860 26 17837207078296403742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25832, 10, -2 }, { 5, 10, 0 }, { 251, 10, -2 }, { 58, 10, -2 }, { 365, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { -69, 10, -2 }, { 0, 10, 0 }, { -142, 10, -2 }, { 0, 10, 0 }, { 3, 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 { 548382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1457, 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 { "15", "1 -0.12", "10 0.71", "11 0.69", "12 0.3", "13 0.3", "14 0.31", "15 0.27", "2 -0.57", "3 -0.57", "4 -0.42", "5 -0.42", "6 0.03", "7 -0.57", "8 0.29", "9 -0.24" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 6 7 14 cation", "5 6 7 8 9 14 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }