PC-Compounds ::= { { id { id cid 31215 }, 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 { p, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 11, 12, 9, 13, 14, 10, 15, 16, 17, 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 { { 586, 10, -4 }, { -9458, 10, -4 }, { -3673, 10, -4 }, { 14033, 10, -4 }, { -8842, 10, -4 }, { -1729, 10, -3 }, { 25712, 10, -4 }, { -18804, 10, -4 }, { -19462, 10, -4 }, { 37197, 10, -4 }, { 121, 10, -3 }, { -11323, 10, -4 }, { -23975, 10, -4 }, { -1986, 10, -3 }, { 24148, 10, -4 }, { 28278, 10, -4 }, { -18611, 10, -4 }, { -28947, 10, -4 }, { -16588, 10, -4 }, { -29862, 10, -4 }, { -1296, 10, -3 }, { -16935, 10, -4 }, { 4638, 10, -3 }, { 38971, 10, -4 }, { 34874, 10, -4 } }, y { { -65, 10, -4 }, { 9766, 10, -4 }, { -1402, 10, -3 }, { 2845, 10, -4 }, { 23544, 10, -4 }, { -17839, 10, -4 }, { -4153, 10, -4 }, { 31166, 10, -4 }, { -30987, 10, -4 }, { -256, 10, -4 }, { 27532, 10, -4 }, { 24958, 10, -4 }, { -10356, 10, -4 }, { -19074, 10, -4 }, { -14993, 10, -4 }, { -1582, 10, -4 }, { 41838, 10, -4 }, { 2737, 10, -3 }, { 29883, 10, -4 }, { -34256, 10, -4 }, { -38765, 10, -4 }, { -30048, 10, -4 }, { -5461, 10, -4 }, { 1054, 10, -3 }, { -2668, 10, -4 } }, z { { -7853, 10, -4 }, { 258, 10, -4 }, { -748, 10, -4 }, { 751, 10, -4 }, { -3147, 10, -4 }, { -2103, 10, -4 }, { -3312, 10, -4 }, { 5328, 10, -4 }, { 5079, 10, -4 }, { 5747, 10, -4 }, { -1285, 10, -4 }, { -13743, 10, -4 }, { 2329, 10, -4 }, { -127, 10, -2 }, { -2622, 10, -4 }, { -13667, 10, -4 }, { 2947, 10, -4 }, { 371, 10, -3 }, { 15975, 10, -4 }, { 4207, 10, -4 }, { 938, 10, -4 }, { 15693, 10, -4 }, { 2885, 10, -4 }, { 5299, 10, -4 }, { 16173, 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 "000079EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 54035, 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 { "1 1 17545603353172969356", "136203 1 18410573989451693513", "17841504 4 17760088814678004723", "19021347 4 18194683657272209257", "20711985 344 18339907281960340282", "21524375 3 17840010858790902476", "305870 269 17617936933362165988", "58734985 188 17762336220634079450", "58734987 43 17762626491793626110", "7364860 26 17330279879425414983", "81228 2 18410575088984426501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19204, 10, -2 }, { 421, 10, -2 }, { 385, 10, -2 }, { 8, 10, -1 }, { 536, 10, -2 }, { 67, 10, -2 }, { -3, 10, -2 }, { -72, 10, -2 }, { 1, 10, 0 }, { -514, 10, -2 }, { 84, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { 2, 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 { 328214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1297, 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, 11, 17, 13, 16, 19, 2, 14, 18, 20, 6, 3, 12, 9, 8, 10, 4, 15, 5, 7 } } } } }, 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 0.3", "2 -0.38", "3 -0.38", "4 -0.38", "5 0.28", "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 { 6, 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 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 1 } } }