PC-Compounds ::= { { id { id cid 3675 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 5, 17, 21, 22, 4, 5, 11, 12, 6, 7, 13, 14, 8, 15, 9, 16, 10, 18, 10, 19, 20 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 33545, 10, -4 }, { 42347, 10, -4 }, { 9643, 10, -4 }, { -4414, 10, -4 }, { 19824, 10, -4 }, { -11008, 10, -4 }, { -10967, 10, -4 }, { -24153, 10, -4 }, { -24113, 10, -4 }, { -30705, 10, -4 }, { 11261, 10, -4 }, { 11288, 10, -4 }, { 18176, 10, -4 }, { 18034, 10, -4 }, { -6007, 10, -4 }, { -5935, 10, -4 }, { 35262, 10, -4 }, { -29286, 10, -4 }, { -29214, 10, -4 }, { -40938, 10, -4 }, { 41792, 10, -4 }, { 5194, 10, -3 } }, y { { -187, 10, -4 }, { 116, 10, -4 }, { 23, 10, -4 }, { 8, 10, -4 }, { 68, 10, -4 }, { 12082, 10, -4 }, { -12079, 10, -4 }, { 12071, 10, -4 }, { -12089, 10, -4 }, { -14, 10, -4 }, { 8745, 10, -4 }, { -8741, 10, -4 }, { 899, 10, -3 }, { -8683, 10, -4 }, { 21565, 10, -4 }, { -21554, 10, -4 }, { 7975, 10, -4 }, { 21472, 10, -4 }, { -21498, 10, -4 }, { -22, 10, -4 }, { 9244, 10, -4 }, { -765, 10, -4 } }, z { { 2822, 10, -4 }, { -8405, 10, -4 }, { 9374, 10, -4 }, { 4389, 10, -4 }, { -2131, 10, -4 }, { 2082, 10, -4 }, { 203, 10, -3 }, { -2582, 10, -4 }, { -2636, 10, -4 }, { -4942, 10, -4 }, { 15848, 10, -4 }, { 15786, 10, -4 }, { -8329, 10, -4 }, { -8523, 10, -4 }, { 3862, 10, -4 }, { 3768, 10, -4 }, { 8681, 10, -4 }, { -4384, 10, -4 }, { -448, 10, -3 }, { -8578, 10, -4 }, { -12917, 10, -4 }, { -508, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000E5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 166008, 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 { 16548, 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 { "12716758 59 18412256255248522403", "12897270 3 18412539924911245098", "12932764 1 18410851066608713994", "13024252 1 17458347450907713435", "14325111 11 18336262353817075162", "14993402 34 18113330916808920229", "15775835 57 17749388126707806100", "20201158 50 17846781797423433830", "21040471 1 18195225742902312705", "21061003 4 16845578642315933082", "23552423 10 18188762993584130121", "23559900 14 18272927199156191594", "2748010 2 17977645822128072835", "528716 315 18335143110930271166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 589, 10, -2 }, { 121, 10, -2 }, { 83, 10, -2 }, { 648, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 182, 10, -2 }, { -102, 10, -2 }, { 1, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 392101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1147, 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, 6, 3, 5, 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 { "18", "1 -0.63", "10 -0.15", "15 0.15", "16 0.15", "17 0.36", "18 0.15", "19 0.15", "2 -0.72", "20 0.15", "21 0.36", "22 0.36", "3 0.14", "4 -0.14", "5 0.27", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 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 { "3", "1 1 donor", "1 2 donor", "6 4 6 7 8 9 10 rings" } } }, 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 } } }