PC-Compounds ::= { { id { id cid 62322 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { si, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 8, 16, 17, 9, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 22, 23, 24, 25 }, conformers { { x { { -2, 10, -4 }, { 1268, 10, -3 }, { -12809, 10, -4 }, { 5502, 10, -4 }, { -536, 10, -3 }, { 18706, 10, -4 }, { -18627, 10, -4 }, { 29787, 10, -4 }, { -29878, 10, -4 }, { -2608, 10, -4 }, { 8347, 10, -4 }, { 14099, 10, -4 }, { 2851, 10, -4 }, { -833, 10, -3 }, { -13847, 10, -4 }, { 22965, 10, -4 }, { 11297, 10, -4 }, { -22672, 10, -4 }, { -11141, 10, -4 }, { 34665, 10, -4 }, { 25835, 10, -4 }, { 37312, 10, -4 }, { -34601, 10, -4 }, { -26135, 10, -4 }, { -37486, 10, -4 } }, y { { -9669, 10, -4 }, { 79, 10, -4 }, { -66, 10, -4 }, { -20813, 10, -4 }, { -20945, 10, -4 }, { 9086, 10, -4 }, { 9181, 10, -4 }, { 16624, 10, -4 }, { 16524, 10, -4 }, { -27541, 10, -4 }, { -14857, 10, -4 }, { -2687, 10, -3 }, { -27546, 10, -4 }, { -15061, 10, -4 }, { -27134, 10, -4 }, { 3607, 10, -4 }, { 16251, 10, -4 }, { 3927, 10, -4 }, { 16451, 10, -4 }, { 23663, 10, -4 }, { 22167, 10, -4 }, { 9683, 10, -4 }, { 23742, 10, -4 }, { 21837, 10, -4 }, { 948, 10, -3 } }, z { { 7, 10, -4 }, { 5097, 10, -4 }, { -5041, 10, -4 }, { -14151, 10, -4 }, { 14118, 10, -4 }, { -4084, 10, -4 }, { 4036, 10, -4 }, { 2957, 10, -4 }, { -294, 10, -3 }, { -17092, 10, -4 }, { -22873, 10, -4 }, { -11143, 10, -4 }, { 17064, 10, -4 }, { 22846, 10, -4 }, { 11067, 10, -4 }, { -12578, 10, -4 }, { -7837, 10, -4 }, { 12774, 10, -4 }, { 7419, 10, -4 }, { -3844, 10, -4 }, { 11533, 10, -4 }, { 6846, 10, -4 }, { 3783, 10, -4 }, { -11754, 10, -4 }, { -6463, 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 "0000F37200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 32588, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10149128 76 18410572864181220405", "14817 1 10837641319037784646", "170605 34 18339358561592234061", "19837323 101 18270965781232179556", "20653085 51 18272376394700487016", "20653091 64 17907860600480712571", "21028194 46 18411425020078690056", "21040471 1 18333736831368847384", "21524375 3 18410845568818810400", "23211744 41 18408327665948124731", "23418878 81 17703514285441404734", "23552449 11 17831010231141657075", "3250762 1 18338537277545557423", "5084963 1 18263622048491409774", "68250623 7 18410847763547501414", "76951 1 17610642820346963930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19169, 10, -2 }, { 364, 10, -2 }, { 255, 10, -2 }, { 118, 10, -2 }, { 3, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -391, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 83, 10, -2 }, { 58, 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 { 327249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1293, 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, 3, 5, 6, 7, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 0.76", "2 -0.58", "3 -0.58", "4 -0.08", "5 -0.08", "6 0.28", "7 0.28" } }, { 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 { 4, 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 { "0" } } }, count { heavy-atom 9, 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 } } }