PC-Compounds ::= { { id { id cid 5309381 }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, element { cl, cl, o, o, o, o, n, n, c, c, c, c, c, c, c, 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, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 17, 10, 20, 8, 16, 12, 21, 15, 9, 15, 23, 18, 10, 11, 13, 12, 22, 14, 14, 24, 16, 17, 18, 19, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 55396, 10, -4 }, { -30732, 10, -4 }, { 9867, 10, -4 }, { -32532, 10, -4 }, { 38696, 10, -4 }, { -7588, 10, -4 }, { -3503, 10, -4 }, { -45903, 10, -4 }, { 10412, 10, -4 }, { 16914, 10, -4 }, { 17811, 10, -4 }, { 31714, 10, -4 }, { 30817, 10, -4 }, { 38216, 10, -4 }, { -11655, 10, -4 }, { -26114, 10, -4 }, { -34128, 10, -4 }, { -46613, 10, -4 }, { -59603, 10, -4 }, { 5598, 10, -4 }, { 42928, 10, -4 }, { 13541, 10, -4 }, { -8232, 10, -4 }, { 35812, 10, -4 }, { -62374, 10, -4 }, { -59143, 10, -4 }, { -67629, 10, -4 }, { -501, 10, -4 }, { 14252, 10, -4 }, { -46, 10, -3 }, { 49008, 10, -4 }, { 34252, 10, -4 }, { 48987, 10, -4 } }, y { { -5508, 10, -4 }, { -14357, 10, -4 }, { -25577, 10, -4 }, { 1505, 10, -3 }, { 18712, 10, -4 }, { 20137, 10, -4 }, { -171, 10, -3 }, { 11265, 10, -4 }, { -2659, 10, -4 }, { -14585, 10, -4 }, { 8474, 10, -4 }, { 7679, 10, -4 }, { -15378, 10, -4 }, { -4246, 10, -4 }, { 9293, 10, -4 }, { 6926, 10, -4 }, { -2122, 10, -4 }, { 993, 10, -4 }, { -554, 10, -3 }, { -34519, 10, -4 }, { 27672, 10, -4 }, { 1806, 10, -3 }, { -10157, 10, -4 }, { -24711, 10, -4 }, { -4862, 10, -4 }, { -16127, 10, -4 }, { -923, 10, -4 }, { -42341, 10, -4 }, { -39198, 10, -4 }, { -29308, 10, -4 }, { 22511, 10, -4 }, { 32319, 10, -4 }, { 35523, 10, -4 } }, z { { -967, 10, -4 }, { -16189, 10, -4 }, { 8671, 10, -4 }, { 9108, 10, -4 }, { -7135, 10, -4 }, { -4887, 10, -4 }, { 235, 10, -3 }, { 9149, 10, -4 }, { 1583, 10, -4 }, { 4755, 10, -4 }, { -2401, 10, -4 }, { -3216, 10, -4 }, { 3943, 10, -4 }, { -43, 10, -4 }, { -817, 10, -4 }, { 683, 10, -4 }, { -5023, 10, -4 }, { 635, 10, -4 }, { -1737, 10, -4 }, { -1581, 10, -4 }, { 3117, 10, -4 }, { -4956, 10, -4 }, { 5497, 10, -4 }, { 6442, 10, -4 }, { -12308, 10, -4 }, { 1017, 10, -4 }, { 4112, 10, -4 }, { 3019, 10, -4 }, { -6381, 10, -4 }, { -9059, 10, -4 }, { 10612, 10, -4 }, { 791, 10, -3 }, { -1487, 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 "005103C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727012, 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 { 35523, 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 { "10090160 65 18187361051596881292", "10366900 7 17895204263909703256", "10616163 171 18413670206191781503", "11578080 2 17058354028775562754", "12107183 9 17476646378200206137", "12236239 1 18272933803882339441", "12403259 415 18040427789876902948", "12553582 1 18341034256062479551", "12616971 3 18413102861926991190", "13140716 1 18334295392150867050", "13167823 11 18342457023860817367", "13583140 156 15864892361794105148", "13836976 161 18333455335281518302", "13862211 1 18189052006872458850", "14528608 73 18410013247264722325", "14790565 3 18412267254675857761", "14849402 71 18341891948701354288", "15196674 1 18337110171629199399", "15375462 189 18342451522234571099", "17834072 33 18342457058363129965", "18681886 176 18341607101815820938", "19050596 39 18411699863594175817", "200 152 18410007706878112713", "20028762 73 18342735209067445470", "20645477 70 18261107427044771207", "21033648 29 16733253603874514044", "21054139 6 18412819201018317783", "21267235 1 18410863139550981007", "21709351 56 18335978671285417852", "23402539 116 18187360995904783340", "23558518 356 17394447344274652840", "23559900 14 18120644739123302811", "23566358 27 18340771425075246623", "239999 70 18343026549435945686", "335352 9 18408326597461461622", "33824 294 18333168362403588882", "34797466 226 16629973246841631861", "350125 39 18335983082575792948", "474 4 18188775066706018404", "474229 33 18335140894827678634", "5104073 3 18335985341174307272", "633830 44 18413672417777562278", "9709674 26 18190468164505222635", "9999458 23 17894633660857297262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40247, 10, -2 }, { 1165, 10, -2 }, { 277, 10, -2 }, { 91, 10, -2 }, { 526, 10, -2 }, { 106, 10, -2 }, { -15, 10, -2 }, { -259, 10, -2 }, { -18, 10, -2 }, { -221, 10, -2 }, { 15, 10, -2 }, { 51, 10, -2 }, { 14, 10, -2 }, { -112, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 838804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2316, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 10, 2, 13, 7, 6, 3, 12, 8, 5, 9, 11, 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 { "24", "1 -0.18", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 0.18", "15 0.71", "16 0.05", "17 0.12", "18 0.11", "19 0.18", "2 -0.12", "20 0.28", "21 0.28", "22 0.15", "23 0.37", "24 0.15", "3 -0.36", "4 -0.02", "5 -0.36", "6 -0.57", "7 -0.55", "8 -0.41", "9 0.12" } }, { 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 { 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 { "7", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 4 8 16 17 18 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 2 } } }