PC-Compound ::= { id { id cid 118436 }, 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 }, element { cl, cl, cl, cl, si, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11 }, aid2 { 5, 5, 10, 11, 6, 7, 8, 12, 13, 9, 14, 15, 10, 16, 17, 11, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 8646, 10, -4 }, { -8593, 10, -4 }, { -39795, 10, -4 }, { 39569, 10, -4 }, { 226, 10, -4 }, { -1302, 10, -3 }, { 13099, 10, -4 }, { -20804, 10, -4 }, { 20783, 10, -4 }, { -30975, 10, -4 }, { 30864, 10, -4 }, { -20092, 10, -4 }, { -8311, 10, -4 }, { 20317, 10, -4 }, { 8444, 10, -4 }, { -2596, 10, -3 }, { -13858, 10, -4 }, { 26017, 10, -4 }, { 13782, 10, -4 }, { -26075, 10, -4 }, { -38328, 10, -4 }, { 25901, 10, -4 }, { 38287, 10, -4 } }, y { { -27654, 10, -4 }, { -27731, 10, -4 }, { 2347, 10, -3 }, { 23677, 10, -4 }, { -15378, 10, -4 }, { -5072, 10, -4 }, { -5134, 10, -4 }, { 4301, 10, -4 }, { 4311, 10, -4 }, { 12543, 10, -4 }, { 12668, 10, -4 }, { -11817, 10, -4 }, { 865, 10, -4 }, { -11697, 10, -4 }, { 823, 10, -4 }, { -1515, 10, -4 }, { 11043, 10, -4 }, { -1446, 10, -4 }, { 10992, 10, -4 }, { 18701, 10, -4 }, { 6108, 10, -4 }, { 18783, 10, -4 }, { 6319, 10, -4 } }, z { { 13852, 10, -4 }, { -1373, 10, -3 }, { -4266, 10, -4 }, { 4274, 10, -4 }, { -98, 10, -4 }, { 8151, 10, -4 }, { -817, 10, -3 }, { -1153, 10, -4 }, { 1143, 10, -4 }, { 6649, 10, -4 }, { -6651, 10, -4 }, { 13131, 10, -4 }, { 1608, 10, -3 }, { -1319, 10, -3 }, { -16119, 10, -4 }, { -8902, 10, -4 }, { -6332, 10, -4 }, { 8887, 10, -4 }, { 633, 10, -3 }, { 14251, 10, -4 }, { 11572, 10, -4 }, { -14246, 10, -4 }, { -1158, 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 "0001CEA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 18751, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "122479 349 18336833090667854600", "13134695 92 17612862708595721103", "13294875 104 18341041931269206090", "14123255 52 18410854360622289485", "14817 1 9883109288782457474", "17041 49 17469325829634630673", "17134986 127 18341615862863231007", "17834072 32 18338803424058418708", "18342897 96 18340490074704795566", "20605781 55 18411705395522712885", "20645477 56 18057337277921102032", "20671657 1 18265053531063344827", "20711983 138 7925364977984654623", "20711985 327 17472136181313521659", "20711985 344 17980187918338547106", "21499 59 18342737382378386661", "21524375 3 18410860961981274466", "23211744 41 18265360393655415979", "23402539 116 17907855459284189526", "23558518 356 18263083382689736262", "305870 269 18260830380047376650", "3060560 45 17984140353476681383", "43658 37 18412540990369576813", "7364860 26 18122347869655029651", "81228 2 17906461274128715858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25207, 10, -2 }, { 616, 10, -2 }, { 372, 10, -2 }, { 123, 10, -2 }, { 16, 10, -2 }, { 84, 10, -2 }, { 1, 10, -2 }, { -894, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 83, 10, -2 }, { -27, 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 { 413533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1757, 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, 49, 70, 123, 59, 98, 111, 16, 78, 22, 5, 124, 23, 106, 2, 113, 62, 87, 18, 80, 125, 69, 28, 105, 64, 115, 122, 109, 3, 43, 82, 86, 31, 96, 13, 102, 95, 10, 85, 34, 120, 72, 77, 73, 15, 79, 54, 6, 116, 118, 112, 99, 117, 32, 52, 30, 108, 4, 93, 101, 119, 68, 35, 8, 41, 81, 60, 39, 17, 121, 110, 107, 84, 12, 29, 57, 75, 100, 27, 88, 26, 103, 47, 126, 53, 7, 90, 58, 19, 74, 91, 114, 67, 24, 104, 40, 38, 97, 48, 11, 94, 36, 51, 20, 33, 76, 66, 83, 9, 61, 89, 46, 14, 71, 56, 44, 55, 25, 63, 92, 37, 50, 45, 42, 65, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 -0.37", "10 0.29", "11 0.29", "2 -0.37", "3 -0.29", "4 -0.29", "5 0.9", "6 -0.08", "7 -0.08" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "0" } } }, count { heavy-atom 11, 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 } }