PC-Compounds ::= { { id { id cid 25305 }, 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, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 9, 5, 10, 9, 10, 6, 13, 7, 8, 14, 15, 16, 17, 18, 11, 12, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 4541, 10, -4 }, { -14461, 10, -4 }, { 24844, 10, -4 }, { -21496, 10, -4 }, { -964, 10, -4 }, { 7371, 10, -4 }, { 8828, 10, -4 }, { 13258, 10, -4 }, { 17383, 10, -4 }, { -23597, 10, -4 }, { 21242, 10, -4 }, { -36951, 10, -4 }, { -1259, 10, -4 }, { 13602, 10, -4 }, { -968, 10, -4 }, { 1495, 10, -3 }, { 12217, 10, -4 }, { 19251, 10, -4 }, { 14604, 10, -4 }, { 31493, 10, -4 }, { 20774, 10, -4 }, { -40268, 10, -4 }, { -36289, 10, -4 }, { -4427, 10, -3 } }, y { { -8159, 10, -4 }, { 6026, 10, -4 }, { -5732, 10, -4 }, { -14541, 10, -4 }, { 3522, 10, -4 }, { 15632, 10, -4 }, { 19006, 10, -4 }, { 23075, 10, -4 }, { -11573, 10, -4 }, { -3827, 10, -4 }, { -23823, 10, -4 }, { 395, 10, -4 }, { 1785, 10, -4 }, { 10792, 10, -4 }, { 20913, 10, -4 }, { 27957, 10, -4 }, { 20653, 10, -4 }, { 31758, 10, -4 }, { -32101, 10, -4 }, { -26645, 10, -4 }, { -21744, 10, -4 }, { 9483, 10, -4 }, { 2035, 10, -4 }, { -7513, 10, -4 } }, z { { -2851, 10, -4 }, { -91, 10, -3 }, { 794, 10, -3 }, { 6922, 10, -4 }, { 3628, 10, -4 }, { 64, 10, -4 }, { -14511, 10, -4 }, { 9558, 10, -4 }, { 202, 10, -4 }, { 1402, 10, -4 }, { -7519, 10, -4 }, { -3925, 10, -4 }, { 14465, 10, -4 }, { -19944, 10, -4 }, { -19007, 10, -4 }, { -16054, 10, -4 }, { 20082, 10, -4 }, { 703, 10, -3 }, { -4902, 10, -4 }, { -4956, 10, -4 }, { -18238, 10, -4 }, { 1159, 10, -4 }, { -1471, 10, -3 }, { -2047, 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 "000062D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 123795, 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 { 10149, 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 { "1 1 18195810893067024244", "12932764 1 18057333983976442165", "14128692 85 18335999574796093876", "14648413 74 18188494687061668433", "14817 1 16338098814593730392", "15490181 7 17619632822541686528", "16945 1 18343861130068523594", "17990270 104 18410013260133871355", "20201158 50 18410007715394434731", "20511035 2 18047186638049732810", "20645477 70 18339072792133907599", "20653091 64 18261120693903278281", "20711978 78 18342163492789815197", "20711985 344 17832429691683607114", "20871998 22 18269273465380994890", "21040471 1 17690285232177056208", "23552423 10 18115028627287039811", "2748010 2 18196928864390365902", "305870 269 18124306374736893408", "528862 383 18265042712246383104", "7364860 26 18343022232761418457", "81228 2 17904773171713834010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 419, 10, -2 }, { 253, 10, -2 }, { 102, 10, -2 }, { 414, 10, -2 }, { 24, 10, -2 }, { 2, 10, -1 }, { -174, 10, -2 }, { 5, 10, -2 }, { -211, 10, -2 }, { 23, 10, -2 }, { -35, 10, -2 }, { 38, 10, -2 }, { 44, 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 { 428846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1356, 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 "2012.02.08" }, value ivec { 1, 15, 24, 11, 9, 18, 17, 20, 19, 10, 2, 8, 27, 7, 25, 3, 28, 29, 6, 4, 21, 5, 14, 16, 13, 12, 26, 22, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "10 0.66", "11 0.06", "12 0.06", "17 0.15", "18 0.15", "2 -0.43", "3 -0.57", "4 -0.57", "5 0.7", "6 -0.28", "7 0.14", "8 -0.3", "9 0.66" } }, { 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 { 5, 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 { "2", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 12, 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 } } }