PC-Compounds ::= { { id { id cid 54679630 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12 }, aid2 { 6, 13, 7, 18, 10, 19, 13, 6, 7, 8, 9, 12, 11, 14, 10, 15, 11, 16, 13, 17 }, order { single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, 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 }, conformers { { x { { -9305, 10, -4 }, { -15003, 10, -4 }, { 38123, 10, -4 }, { -32013, 10, -4 }, { 115, 10, -4 }, { 1803, 10, -4 }, { -13607, 10, -4 }, { 11684, 10, -4 }, { 14401, 10, -4 }, { 25746, 10, -4 }, { 2439, 10, -3 }, { -24, 10, -1 }, { -22333, 10, -4 }, { 11003, 10, -4 }, { 15329, 10, -4 }, { 33168, 10, -4 }, { -34191, 10, -4 }, { -24508, 10, -4 }, { 44809, 10, -4 } }, y { { -15034, 10, -4 }, { 26433, 10, -4 }, { -9958, 10, -4 }, { -17803, 10, -4 }, { 7551, 10, -4 }, { -6324, 10, -4 }, { 12737, 10, -4 }, { 15449, 10, -4 }, { -12345, 10, -4 }, { -4314, 10, -4 }, { 9553, 10, -4 }, { 4336, 10, -4 }, { -10283, 10, -4 }, { 26301, 10, -4 }, { -23168, 10, -4 }, { 15965, 10, -4 }, { 8069, 10, -4 }, { 28505, 10, -4 }, { -2895, 10, -4 } }, z { { -186, 10, -4 }, { -153, 10, -4 }, { 2, 10, -3 }, { 26, 10, -3 }, { -52, 10, -4 }, { -164, 10, -4 }, { -88, 10, -4 }, { 202, 10, -4 }, { -165, 10, -4 }, { 5, 10, -4 }, { 209, 10, -4 }, { 39, 10, -4 }, { 73, 10, -4 }, { 362, 10, -4 }, { -265, 10, -4 }, { 377, 10, -4 }, { 81, 10, -4 }, { -136, 10, -4 }, { 16, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342584E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 39098, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25398, 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 { "10967382 1 18050568744158669316", "11206711 2 18408887317160999764", "11769659 78 18409725183802826746", "12032990 46 18337113483291792171", "13380535 76 18124872365843405117", "14325111 11 18410855473277022144", "161256 15 18268991054101420232", "16945 1 18338517430500968036", "193761 8 18050568435127044647", "19973954 147 18410856559803527780", "20201158 50 18413105035149080175", "20871998 184 18201719539626539575", "21501502 16 18410299120340678452", "21501925 9 18337941389919829890", "2334 1 18266459986966289013", "23402539 116 18272077302026605799", "23463225 33 18337956791239880575", "23552423 10 18260550060342905020", "23559900 14 17982731875678303502", "241688 4 18409449215048081905", "2748010 2 18339073908123375173", "5084963 1 18272652354838904602", "528886 8 18194677060355715840", "7364860 26 18198062680412837704", "8809292 202 18333455352028968203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 468, 10, -2 }, { 214, 10, -2 }, { 59, 10, -2 }, { 132, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { -168, 10, -2 }, { 3, 10, -2 }, { -94, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 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 { 535299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1316, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "19", "1 -0.23", "10 0.08", "11 -0.15", "12 -0.14", "13 0.71", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "19 0.45", "2 -0.53", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.05", "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 { 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 2 donor", "1 3 donor", "1 4 acceptor", "6 1 5 6 7 12 13 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 14 } } }