PC-Compounds ::= { { id { id cid 8713252 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 16, 17, 25, 18, 26, 12, 10, 12, 31, 8, 11, 8, 12, 27, 28, 16, 11, 14, 15, 13, 29, 30, 20, 21, 17, 32, 19, 33, 34, 18, 19, 35, 22, 36, 23, 37, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 7254, 10, -4 }, { 49186, 10, -4 }, { 4519, 10, -3 }, { -40808, 10, -4 }, { -37018, 10, -4 }, { -9303, 10, -4 }, { -31389, 10, -4 }, { -16697, 10, -4 }, { 14231, 10, -4 }, { -41694, 10, -4 }, { 3445, 10, -4 }, { -36973, 10, -4 }, { -30654, 10, -4 }, { 26661, 10, -4 }, { 12227, 10, -4 }, { -9479, 10, -4 }, { 3709, 10, -3 }, { 35086, 10, -4 }, { 22655, 10, -4 }, { -28015, 10, -4 }, { -23036, 10, -4 }, { -1776, 10, -3 }, { -12779, 10, -4 }, { -1014, 10, -3 }, { 50405, 10, -4 }, { 42315, 10, -4 }, { -36222, 10, -4 }, { -34383, 10, -4 }, { -49828, 10, -4 }, { -45981, 10, -4 }, { -33369, 10, -4 }, { 28027, 10, -4 }, { 2642, 10, -4 }, { -13079, 10, -4 }, { 20378, 10, -4 }, { -33882, 10, -4 }, { -24972, 10, -4 }, { -15703, 10, -4 }, { -6829, 10, -4 }, { -2143, 10, -4 }, { 43876, 10, -4 }, { 48984, 10, -4 }, { 60693, 10, -4 }, { 51453, 10, -4 }, { 34581, 10, -4 }, { 39877, 10, -4 } }, y { { -35621, 10, -4 }, { -7036, 10, -4 }, { 18263, 10, -4 }, { -1235, 10, -3 }, { -3481, 10, -4 }, { -15978, 10, -4 }, { -26674, 10, -4 }, { -27634, 10, -4 }, { -9402, 10, -4 }, { 9908, 10, -4 }, { -18979, 10, -4 }, { -13583, 10, -4 }, { 18808, 10, -4 }, { -12832, 10, -4 }, { 3294, 10, -4 }, { -39286, 10, -4 }, { -3569, 10, -4 }, { 9126, 10, -4 }, { 12557, 10, -4 }, { 19729, 10, -4 }, { 26158, 10, -4 }, { 28, 10, -1 }, { 34427, 10, -4 }, { 35348, 10, -4 }, { -20204, 10, -4 }, { 31007, 10, -4 }, { -34837, 10, -4 }, { -27763, 10, -4 }, { 9494, 10, -4 }, { 13876, 10, -4 }, { -538, 10, -3 }, { -22552, 10, -4 }, { 6156, 10, -4 }, { -49457, 10, -4 }, { 22215, 10, -4 }, { 14086, 10, -4 }, { 25504, 10, -4 }, { 28717, 10, -4 }, { 4013, 10, -3 }, { 41774, 10, -4 }, { -21676, 10, -4 }, { -27863, 10, -4 }, { -21252, 10, -4 }, { 36998, 10, -4 }, { 36318, 10, -4 }, { 30194, 10, -4 } }, z { { -848, 10, -4 }, { 7737, 10, -4 }, { -3061, 10, -4 }, { 12831, 10, -4 }, { -8293, 10, -4 }, { -3724, 10, -4 }, { -4291, 10, -4 }, { -3198, 10, -4 }, { -2694, 10, -4 }, { -553, 10, -3 }, { -2585, 10, -4 }, { 1226, 10, -4 }, { -599, 10, -4 }, { 2623, 10, -4 }, { -8115, 10, -4 }, { -167, 10, -3 }, { 2517, 10, -4 }, { -2903, 10, -4 }, { -8217, 10, -4 }, { 13067, 10, -4 }, { -9682, 10, -4 }, { 17649, 10, -4 }, { -5102, 10, -4 }, { 8564, 10, -4 }, { 1308, 10, -3 }, { -8783, 10, -4 }, { 1214, 10, -4 }, { -14784, 10, -4 }, { 1812, 10, -4 }, { -14802, 10, -4 }, { -17581, 10, -4 }, { 7151, 10, -4 }, { -1237, 10, -3 }, { -1018, 10, -4 }, { -12596, 10, -4 }, { 20263, 10, -4 }, { -20356, 10, -4 }, { 28288, 10, -4 }, { -12176, 10, -4 }, { 12128, 10, -4 }, { 21752, 10, -4 }, { 5378, 10, -4 }, { 16687, 10, -4 }, { -8066, 10, -4 }, { -3128, 10, -4 }, { -19431, 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 "0084F42400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765796, 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 { 40602, 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 { "10670039 82 18338813264165169198", "10759866 29 18261396706230363900", "11370993 70 18121492449904181605", "12107183 9 18263352604293517858", "12655364 131 16970224512085976690", "12788726 201 18341900752650145582", "12978246 48 18337954480616079808", "13122387 1 17547292199049489089", "13140716 1 18408328765560154643", "13583140 156 17531815619189700384", "13773456 30 17615113400466469949", "14117953 113 18120932802649093453", "14466204 15 18192704549876571770", "14765038 42 17983605131906144817", "15021287 119 17386293065695944870", "15256400 18 18339357449222370510", "17818456 19 18411130330015312234", "19591789 44 17689716360012542110", "19930381 70 16032951923556788863", "20101258 96 17543641180248051067", "20510252 161 18340490057693718495", "20715895 44 18117548532203427117", "20764821 26 18272358793761251329", "20775438 99 16687898986054213319", "20905425 154 17116648081953361309", "22749437 52 18194681471434594469", "25147074 1 18113335328600163116", "350125 39 18409448081603821020", "392239 28 18342463625542127681", "469060 322 18339379512759183403", "5047190 69 17910388726271095776", "9981440 41 18265891350961835379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 921, 10, -2 }, { 554, 10, -2 }, { 116, 10, -2 }, { 679, 10, -2 }, { 26, 10, -2 }, { -35, 10, -2 }, { -153, 10, -2 }, { -124, 10, -2 }, { -177, 10, -2 }, { 3, 10, -2 }, { -21, 10, -2 }, { -6, 10, -1 }, { -166, 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 { 1084828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 51, 24, 100, 76, 15, 40, 97, 118, 71, 41, 48, 82, 92, 33, 99, 106, 108, 126, 105, 2, 91, 119, 26, 53, 58, 117, 94, 72, 79, 25, 17, 101, 37, 47, 22, 121, 115, 12, 45, 44, 103, 130, 20, 60, 28, 114, 90, 73, 50, 128, 78, 64, 107, 111, 69, 61, 35, 74, 39, 34, 5, 80, 14, 7, 102, 13, 86, 87, 6, 43, 129, 123, 66, 65, 42, 57, 59, 88, 109, 83, 31, 36, 56, 120, 27, 46, 3, 122, 62, 10, 19, 9, 23, 113, 116, 104, 125, 96, 89, 77, 55, 110, 112, 4, 85, 38, 21, 84, 127, 95, 93, 70, 124, 11, 81, 8, 75, 63, 16, 29, 30, 52, 98, 49, 32, 67, 18, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.44", "11 0.33", "12 0.57", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.11", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.73", "6 -0.57", "7 0.24", "8 0.05", "9 0.05" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 8 11 16 rings", "6 13 20 21 22 23 24 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 26, 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 } } }