PC-Compounds ::= { { id { id cid 123069 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 15, 4, 5, 7, 4, 6, 8, 15, 9, 16, 10, 17, 11, 18, 12, 19, 13, 20, 14, 21, 13, 22, 14, 23, 24, 25 }, order { double, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -262, 10, -4 }, { 1308, 10, -3 }, { -13253, 10, -4 }, { 316, 10, -4 }, { 24304, 10, -4 }, { -18825, 10, -4 }, { 141, 10, -2 }, { -19197, 10, -4 }, { 36546, 10, -4 }, { -31353, 10, -4 }, { 26341, 10, -4 }, { -31723, 10, -4 }, { 37565, 10, -4 }, { -378, 10, -2 }, { 159, 10, -4 }, { 23865, 10, -4 }, { -13851, 10, -4 }, { 5582, 10, -4 }, { -14527, 10, -4 }, { 45282, 10, -4 }, { -36084, 10, -4 }, { 27141, 10, -4 }, { -36745, 10, -4 }, { 47096, 10, -4 }, { -47553, 10, -4 } }, y { { -32712, 10, -4 }, { -937, 10, -4 }, { -1308, 10, -4 }, { -7876, 10, -4 }, { -7449, 10, -4 }, { 8, 10, -4 }, { 12234, 10, -4 }, { 2949, 10, -4 }, { -793, 10, -4 }, { 607, 10, -3 }, { 1889, 10, -3 }, { 9014, 10, -4 }, { 12376, 10, -4 }, { 10575, 10, -4 }, { -21041, 10, -4 }, { -17662, 10, -4 }, { -3465, 10, -4 }, { 17595, 10, -4 }, { 176, 10, -3 }, { -585, 10, -3 }, { 7289, 10, -4 }, { 2914, 10, -3 }, { 1252, 10, -3 }, { 1756, 10, -3 }, { 15297, 10, -4 } }, z { { -4016, 10, -4 }, { -316, 10, -4 }, { 42, 10, -4 }, { -975, 10, -4 }, { 48, 10, -2 }, { 12461, 10, -4 }, { -4798, 10, -4 }, { -11517, 10, -4 }, { 5433, 10, -4 }, { 13398, 10, -4 }, { -4168, 10, -4 }, { -10579, 10, -4 }, { 947, 10, -4 }, { 1879, 10, -4 }, { -259, 10, -3 }, { 8504, 10, -4 }, { 21464, 10, -4 }, { -8885, 10, -4 }, { -21245, 10, -4 }, { 9443, 10, -4 }, { 23098, 10, -4 }, { -7668, 10, -4 }, { -19548, 10, -4 }, { 1443, 10, -4 }, { 2609, 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 "0001E0BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 485334, 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 { "10465860 228 18127702521494711193", "10980938 120 18259980492298541768", "11543360 7 15338831019089522904", "11640471 11 17703232789338030049", "11725454 13 16952782044490537903", "12119455 92 18260540117636046125", "12251169 10 17822018630955109601", "124424 183 17458336399476968760", "13705890 14 13039185909819178880", "15219456 202 17895194368194218193", "15309172 13 18408886234802821475", "15342168 16 18337965570470083989", "15653759 3 16877944927406176505", "15775835 57 18410574015263974412", "15906896 17 18057883743421263926", "16945 1 18338238133157157031", "1741750 31 18199466735191355528", "1813 80 17124811470021054638", "18175812 5 17676209065374883357", "18186145 218 18343870995787815604", "18219364 16 18334856108541842061", "19049666 15 17170102638943710241", "204376 136 18411703196641719771", "20645464 45 17604153636417294921", "21499 59 18341891887763800143", "21524375 3 18409728490874936147", "21731228 192 18335425689740106755", "23184049 59 18335979779571401274", "23402539 116 17561080298263708520", "23559900 14 16371286602431273530", "2748010 2 18337405905923758662", "305870 269 18270122301184335723", "474 4 18342179925471761641", "633830 44 17988093200683508453", "69090 78 18334570291305566419", "6992083 37 18188203329280801004", "7364860 26 18126568912084811231", "74978 22 18269273637548984332", "77492 1 17632007551261076359", "7832392 63 18265330784741441644", "81228 2 17833264607456185354", "8272917 22 18197220248357612933", "83771 10 9295288356691763509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30282, 10, -2 }, { 654, 10, -2 }, { 212, 10, -2 }, { 108, 10, -2 }, { 44, 10, -2 }, { 173, 10, -2 }, { -12, 10, -2 }, { -359, 10, -2 }, { -92, 10, -2 }, { 72, 10, -2 }, { 49, 10, -2 }, { -85, 10, -2 }, { -13, 10, -2 }, { -17, 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 { 659461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1633, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.49", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.42", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.03", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 0.03", "4 0.01", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "2", "6 2 5 7 9 11 13 rings", "6 3 6 8 10 12 14 rings" } } }, count { heavy-atom 15, 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 } } }