PC-Compounds ::= { { id { id cid 54679939 }, 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 }, element { s, f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 8, 10, 19, 11, 27, 14, 9, 14, 20, 10, 12, 21, 9, 10, 9, 11, 13, 15, 16, 14, 22, 17, 23, 18, 24, 19, 25, 19, 26 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -13171, 10, -4 }, { 61691, 10, -4 }, { -4415, 10, -3 }, { -45904, 10, -4 }, { -25154, 10, -4 }, { 12392, 10, -4 }, { -42, 10, -2 }, { -24568, 10, -4 }, { -17926, 10, -4 }, { -534, 10, -4 }, { -38668, 10, -4 }, { 25158, 10, -4 }, { -45768, 10, -4 }, { -39047, 10, -4 }, { 36957, 10, -4 }, { 25703, 10, -4 }, { 493, 10, -2 }, { 38045, 10, -4 }, { 49844, 10, -4 }, { -20014, 10, -4 }, { 13703, 10, -4 }, { -56616, 10, -4 }, { 3668, 10, -3 }, { 16855, 10, -4 }, { 58489, 10, -4 }, { 38481, 10, -4 }, { -53833, 10, -4 } }, y { { 20631, 10, -4 }, { -12808, 10, -4 }, { 21601, 10, -4 }, { -26066, 10, -4 }, { -15959, 10, -4 }, { 13162, 10, -4 }, { -3704, 10, -4 }, { 7942, 10, -4 }, { -415, 10, -3 }, { 8939, 10, -4 }, { 9023, 10, -4 }, { 6434, 10, -4 }, { -2371, 10, -4 }, { -15857, 10, -4 }, { 13874, 10, -4 }, { -7505, 10, -4 }, { 7377, 10, -4 }, { -14002, 10, -4 }, { -6562, 10, -4 }, { -24708, 10, -4 }, { 23265, 10, -4 }, { -2315, 10, -4 }, { 24739, 10, -4 }, { -13749, 10, -4 }, { 13165, 10, -4 }, { -24854, 10, -4 }, { 20648, 10, -4 } }, z { { 6, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { -4, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { -9, 10, -4 }, { 13, 10, -4 }, { -9, 10, -4 }, { 12, 10, -4 }, { -3, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342598300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 502918, 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 { 40679, 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 { "10595046 47 18335704991917072180", "10616163 171 18412263921675851535", "11315181 36 18273217486968249168", "12107183 9 17761492487299210288", "12236239 1 17967818240642875052", "13167823 11 18410291432328035174", "13288520 33 18411702088677210053", "14251731 8 18409729521624791796", "14341114 176 18411986840993802152", "15042514 8 18408890663905841665", "15196674 1 18410574002705840704", "15352361 1 18410855494493174926", "17492 89 18192432089803846675", "17804303 29 18341895203420822625", "17834072 33 18408325505817153148", "17844677 252 18411707598962501960", "1813 80 17240484710426181868", "18186145 218 15574999511002214460", "19141452 34 18409451358416175421", "200 152 18201718461653045008", "20261772 1 17917710253370958182", "20281475 54 18410014368114192348", "20374829 77 18408038503038035002", "20645477 70 18412265013256680966", "21065198 57 18412824689917664296", "21267235 1 18409455803438288355", "221490 88 18264212576535437904", "23402539 116 18409726248843875140", "23559900 14 18341324539922591176", "239999 70 18272375270168239518", "26918003 58 18201435848715761728", "2871803 45 18260543442141362194", "3004659 81 18333449825117720760", "3268164 11 16515676724032214933", "335352 9 18410573986143436245", "3545911 37 18411139104137424348", "4073 2 18113905991713715130", "42 15 18410857650915073116", "4214541 1 18410855443048824705", "4921388 177 16515696584061166587", "5104073 3 18413669119269163576", "559249 180 18336824204153613971", "573450 72 18335132085828363361", "633830 44 16950289502584790737", "67856867 119 18334858376817798660", "7495541 125 17989202689989694792", "77779 3 18410575097759165760", "9709674 26 18262805188809109290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36091, 10, -2 }, { 127, 10, -1 }, { 221, 10, -2 }, { 59, 10, -2 }, { 778, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { 392, 10, -2 }, { 0, 10, 0 }, { -195, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 784515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1996, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 7, 5, 4, 8, 9, 3, 10, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.46", "11 0.12", "12 0.1", "13 -0.14", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 0.37", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "3 -0.53", "4 -0.57", "5 -0.49", "6 -0.58", "7 -0.57", "8 -0.01", "9 0.29" } }, { 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 { 2, 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 { "8", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 6 7 10 cation", "5 1 7 8 9 10 rings", "6 12 15 16 17 18 19 rings", "6 5 8 9 11 13 14 rings" } } }, count { heavy-atom 19, 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 26 } } }