PC-Compounds ::= { { id { id cid 57311396 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, f, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 5, 6, 4, 8, 5, 6, 10, 7, 11, 12, 13, 14, 15, 16, 9, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 11, 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 }, conformers { { x { { 18672, 10, -4 }, { 5394, 10, -4 }, { -7838, 10, -4 }, { 252, 10, -3 }, { 15425, 10, -4 }, { 3203, 10, -4 }, { 14457, 10, -4 }, { -20638, 10, -4 }, { -31196, 10, -4 }, { 29, 10, -3 }, { 23623, 10, -4 }, { -5962, 10, -4 }, { 11506, 10, -4 }, { 7188, 10, -4 }, { 11629, 10, -4 }, { 24112, 10, -4 }, { -21312, 10, -4 }, { -22618, 10, -4 }, { -30688, 10, -4 }, { -29571, 10, -4 }, { -41216, 10, -4 } }, y { { 885, 10, -4 }, { -20395, 10, -4 }, { 2978, 10, -4 }, { -1085, 10, -4 }, { 5668, 10, -4 }, { -1628, 10, -3 }, { 20788, 10, -4 }, { 1506, 10, -4 }, { 5935, 10, -4 }, { 244, 10, -3 }, { 2937, 10, -4 }, { -21096, 10, -4 }, { -19888, 10, -4 }, { 23859, 10, -4 }, { 25186, 10, -4 }, { 24965, 10, -4 }, { 7723, 10, -4 }, { -8894, 10, -4 }, { -93, 10, -4 }, { 1635, 10, -3 }, { 5014, 10, -4 } }, z { { 9733, 10, -4 }, { 5662, 10, -4 }, { 175, 10, -3 }, { -7228, 10, -4 }, { -262, 10, -3 }, { -7146, 10, -4 }, { -1702, 10, -4 }, { -4177, 10, -4 }, { 5727, 10, -4 }, { -17383, 10, -4 }, { -9353, 10, -4 }, { -10604, 10, -4 }, { -13291, 10, -4 }, { 5884, 10, -4 }, { -11311, 10, -4 }, { 1332, 10, -4 }, { -13178, 10, -4 }, { -6906, 10, -4 }, { 14855, 10, -4 }, { 8697, 10, -4 }, { 1444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A80A400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100741, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5074, 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 17346598565123050105", "20653091 64 18125455115442943827", "21040471 1 18199186367952275308", "23235685 24 18342461473262631532", "23552449 11 18192430775527860931", "29004967 10 18189336775402821833", "5084963 1 18202565111265466517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 1648, 10, -1 }, { 327, 10, -2 }, { 188, 10, -2 }, { 88, 10, -2 }, { 292, 10, -2 }, { 39, 10, -2 }, { 3, 10, -2 }, { -155, 10, -2 }, { 58, 10, -2 }, { -91, 10, -2 }, { 0, 10, 0 }, { -9, 10, -2 }, { 12, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30175, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 60, 88, 70, 49, 83, 21, 90, 89, 48, 84, 50, 56, 30, 41, 8, 34, 86, 39, 37, 72, 20, 79, 82, 55, 47, 61, 85, 66, 4, 5, 52, 65, 75, 54, 38, 9, 22, 32, 46, 62, 12, 87, 25, 64, 57, 53, 1, 73, 3, 35, 29, 69, 24, 77, 28, 67, 74, 44, 27, 33, 14, 26, 71, 31, 63, 45, 7, 36, 40, 13, 19, 81, 10, 51, 80, 17, 68, 18, 6, 43, 15, 16, 78, 76, 42, 11, 23, 58, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.34", "2 -0.34", "3 -0.56", "4 0.28", "5 0.34", "6 0.34", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "1", "1 3 acceptor" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }