PC-Compounds ::= { { id { id cid 6763 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 7, 8, 4, 5, 9, 6, 10, 7, 11, 8, 12, 8, 13, 17, 14, 18, 15, 19, 16, 20, 15, 21, 16, 22, 23, 24 }, order { double, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 13173, 10, -4 }, { -13175, 10, -4 }, { 743, 10, -3 }, { -743, 10, -3 }, { 14664, 10, -4 }, { -14665, 10, -4 }, { 7483, 10, -4 }, { -7483, 10, -4 }, { 15077, 10, -4 }, { -15077, 10, -4 }, { 28699, 10, -4 }, { -28698, 10, -4 }, { 29076, 10, -4 }, { -29074, 10, -4 }, { 35883, 10, -4 }, { -35882, 10, -4 }, { 10401, 10, -4 }, { -104, 10, -2 }, { 3416, 10, -3 }, { -3416, 10, -3 }, { 34616, 10, -4 }, { -34615, 10, -4 }, { 46738, 10, -4 }, { -46736, 10, -4 } }, y { { 27983, 10, -4 }, { 27982, 10, -4 }, { -7767, 10, -4 }, { -7767, 10, -4 }, { 4317, 10, -4 }, { 4317, 10, -4 }, { 17175, 10, -4 }, { 17174, 10, -4 }, { -19609, 10, -4 }, { -1961, 10, -3 }, { 4596, 10, -4 }, { 4595, 10, -4 }, { -19394, 10, -4 }, { -19396, 10, -4 }, { -7298, 10, -4 }, { -7299, 10, -4 }, { -29414, 10, -4 }, { -29415, 10, -4 }, { 13992, 10, -4 }, { 13991, 10, -4 }, { -2874, 10, -3 }, { -28741, 10, -4 }, { -7131, 10, -4 }, { -7132, 10, -4 } }, z { { 48, 10, -4 }, { -35, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 11, 10, -4 }, { -13, 10, -4 }, { -3, 10, -4 }, { 12, 10, -4 }, { -6, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { 12, 10, -4 }, { -1, 10, -3 }, { 2, 10, -4 }, { -2, 10, -4 }, { 2, 10, -3 }, { -7, 10, -4 }, { -12, 10, -4 }, { -8, 10, -4 }, { 18, 10, -4 }, { -13, 10, -4 }, { 2, 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 "00001A6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 471261, 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 { 25422, 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 { "10319926 262 17907832052746583962", "10967382 1 18122344841660706054", "11132069 177 18411694374789501914", "11471102 20 18410287055867124007", "12032990 46 18410579487004999043", "12553582 1 18410860957686515054", "13140716 1 18266740370841848417", "13221675 6 18410575088958332038", "13583140 156 14189287106807941903", "15001771 113 18411705391327927057", "15042514 8 17976823077639431026", "15196674 1 18410856563934919278", "15375462 189 18259988158425119699", "15442244 35 18411984628568511275", "15536298 74 18199751512786965568", "16945 1 18410573989446522372", "193761 8 18410856563935211588", "19591789 44 17618791254113154377", "20510252 161 18127689331629033360", "20645477 70 18192140723749652935", "20871998 184 18129377116210839758", "21267235 1 18410865355733422402", "21501502 16 18411423877596088896", "221490 88 18119533390729780451", "22721475 48 18410859858174724870", "22802520 49 17770227050625587038", "2334 1 17978511167216214533", "23402539 116 18269823242580152823", "23463225 33 18410576222866465599", "23557571 272 18129106624140764110", "23559900 14 17838331883894324054", "2748010 2 18122061180545693740", "3091708 16 9138052691951021704", "335352 9 18338798888519323541", "34934 24 18410845564523765162", "352729 6 17690277105987831073", "427121 178 15693258390645045209", "5104073 3 18411136935126290762", "54173680 148 18122344571410348650", "7364860 26 18269273650053941720", "81228 2 18265624190477645018", "8809292 202 18261115192124349891", "9709674 26 18270118985696943470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 532, 10, -2 }, { 289, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 129, 10, -2 }, { 0, 10, 0 }, { -234, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { 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 { 717985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1643, 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 { "22", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "5 0.09", "6 0.09", "7 0.48", "8 0.48", "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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "6 3 4 5 6 7 8 rings", "6 3 5 9 11 13 15 rings", "6 4 6 10 12 14 16 rings" } } }, count { heavy-atom 16, 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 } } }