PC-Compounds ::= { { id { id cid 11507 }, 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 }, element { c, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 5, 8, 4, 9, 10, 6, 11, 12, 7, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 8, parity any, type tetrahedral } }, 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 }, conformers { { x { { 828, 10, -3 }, { -6074, 10, -4 }, { 16188, 10, -4 }, { -15335, 10, -4 }, { 8379, 10, -4 }, { 17539, 10, -4 }, { -28977, 10, -4 }, { 13601, 10, -4 }, { -10561, 10, -4 }, { -5655, 10, -4 }, { 26287, 10, -4 }, { 11655, 10, -4 }, { -10999, 10, -4 }, { -16692, 10, -4 }, { 18635, 10, -4 }, { 4049, 10, -4 }, { 2737, 10, -4 }, { 21704, 10, -4 }, { 24243, 10, -4 }, { 7895, 10, -4 }, { -3384, 10, -3 }, { -28085, 10, -4 }, { -35477, 10, -4 } }, y { { -5939, 10, -4 }, { -1292, 10, -4 }, { 3738, 10, -4 }, { 189, 10, -4 }, { -19975, 10, -4 }, { 17749, 10, -4 }, { 553, 10, -3 }, { -6621, 10, -4 }, { -849, 10, -3 }, { 8214, 10, -4 }, { -297, 10, -4 }, { 4353, 10, -4 }, { 707, 10, -3 }, { -9475, 10, -4 }, { -23744, 10, -4 }, { -2004, 10, -3 }, { -27005, 10, -4 }, { 17451, 10, -4 }, { 23747, 10, -4 }, { 22899, 10, -4 }, { -1214, 10, -4 }, { 15396, 10, -4 }, { 6486, 10, -4 } }, z { { -4105, 10, -4 }, { -7341, 10, -4 }, { 4896, 10, -4 }, { 4761, 10, -4 }, { 2043, 10, -4 }, { -888, 10, -4 }, { 634, 10, -4 }, { -13694, 10, -4 }, { -14317, 10, -4 }, { -12791, 10, -4 }, { 6378, 10, -4 }, { 14856, 10, -4 }, { 12088, 10, -4 }, { 973, 10, -3 }, { 2836, 10, -4 }, { 12096, 10, -4 }, { -4174, 10, -4 }, { -11005, 10, -4 }, { 5353, 10, -4 }, { -1235, 10, -4 }, { -6486, 10, -4 }, { -4023, 10, -4 }, { 9389, 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 "00002CF300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 13613, 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 { 20454, 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 { "14390081 3 18272652372240651017", "20096714 4 18272369818952576076", "20653091 64 18198069083723422403", "21040471 1 18196090160562367936", "23552449 1 17043727388272033204", "23552449 11 18189892020227378707", "29004967 10 18191586345954693114", "5084963 1 18130509733456939592", "5943 1 11604214233380307062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 322, 10, -2 }, { 175, 10, -2 }, { 79, 10, -2 }, { 248, 10, -2 }, { 34, 10, -2 }, { -3, 10, -2 }, { -132, 10, -2 }, { 32, 10, -2 }, { -121, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { -4, 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 { 2478, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 981, 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 "2012.02.08" }, value ivec { 3, 19, 21, 14, 4, 16, 17, 15, 18, 20, 12, 11, 9, 1, 22, 2, 8, 13, 7, 5, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 3, 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 5 hydrophobe", "1 6 hydrophobe", "1 7 hydrophobe", "4 1 2 3 4 hydrophobe" } } }, count { heavy-atom 7, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }