PC-Compounds ::= { { id { id cid 25662767 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 5, 13, 24, 17, 21, 5, 6, 7, 8, 9, 10, 11, 22, 12, 23, 14, 25, 15, 26, 12, 27, 28, 17, 16, 29, 16, 30, 31, 18, 19, 32, 20, 33, 21, 34, 35 }, order { double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 17126, 10, -4 }, { 2609, 10, -4 }, { 24074, 10, -4 }, { -21674, 10, -4 }, { -10079, 10, -4 }, { -21057, 10, -4 }, { -34184, 10, -4 }, { -10992, 10, -4 }, { -20898, 10, -4 }, { -2062, 10, -3 }, { -35099, 10, -4 }, { -23503, 10, -4 }, { 15051, 10, -4 }, { -20304, 10, -4 }, { -20024, 10, -4 }, { -19866, 10, -4 }, { 26841, 10, -4 }, { 39667, 10, -4 }, { 50338, 10, -4 }, { 47894, 10, -4 }, { 34701, 10, -4 }, { -43336, 10, -4 }, { -2586, 10, -4 }, { 2846, 10, -4 }, { -21226, 10, -4 }, { -20728, 10, -4 }, { -44839, 10, -4 }, { -24233, 10, -4 }, { -20177, 10, -4 }, { -19679, 10, -4 }, { -194, 10, -2 }, { 41604, 10, -4 }, { 60542, 10, -4 }, { 56058, 10, -4 }, { 32256, 10, -4 } }, y { { -25666, 10, -4 }, { -7184, 10, -4 }, { 8701, 10, -4 }, { -5318, 10, -4 }, { -13069, 10, -4 }, { 9136, 10, -4 }, { -11486, 10, -4 }, { -26987, 10, -4 }, { 16117, 10, -4 }, { 16091, 10, -4 }, { -25405, 10, -4 }, { -33157, 10, -4 }, { -13583, 10, -4 }, { 30053, 10, -4 }, { 30027, 10, -4 }, { 37008, 10, -4 }, { -4531, 10, -4 }, { -9773, 10, -4 }, { -861, 10, -4 }, { 12828, 10, -4 }, { 17059, 10, -4 }, { -5612, 10, -4 }, { -33759, 10, -4 }, { 298, 10, -3 }, { 1085, 10, -3 }, { 10804, 10, -4 }, { -30209, 10, -4 }, { -43995, 10, -4 }, { 3549, 10, -3 }, { 35443, 10, -4 }, { 47858, 10, -4 }, { -20444, 10, -4 }, { -4572, 10, -4 }, { 19958, 10, -4 }, { 2763, 10, -3 } }, z { { -169, 10, -4 }, { 274, 10, -4 }, { 152, 10, -4 }, { -16, 10, -4 }, { 128, 10, -4 }, { -25, 10, -4 }, { -152, 10, -4 }, { 136, 10, -4 }, { 12049, 10, -4 }, { -12108, 10, -4 }, { -145, 10, -4 }, { -1, 10, -4 }, { 123, 10, -4 }, { 12043, 10, -4 }, { -12116, 10, -4 }, { -41, 10, -4 }, { 52, 10, -4 }, { -98, 10, -4 }, { -146, 10, -4 }, { -44, 10, -4 }, { 101, 10, -4 }, { -264, 10, -4 }, { 311, 10, -4 }, { 38, 10, -3 }, { 21558, 10, -4 }, { -2161, 10, -3 }, { -248, 10, -4 }, { 2, 10, -3 }, { 21444, 10, -4 }, { -21523, 10, -4 }, { -47, 10, -4 }, { -173, 10, -4 }, { -26, 10, -3 }, { -78, 10, -4 }, { 183, 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 "0187952F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 709349, 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 { 30446, 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 { "10498660 4 18336823194899336718", "10670039 82 18263660614031909684", "11045515 52 18118680156984767495", "11578080 2 13825971159474342907", "12107183 9 17902501598541151178", "12173636 292 18268149760365958069", "12403259 226 18270678809119303946", "12633257 1 18119804704092800392", "12788726 201 18334284392586816763", "13027679 85 18196933482107807053", "13140716 1 18193565690349589979", "13583140 156 17242176742820165336", "138480 1 16248845816232538561", "14251751 93 18409444770062658138", "14466204 15 18337662037268692106", "14790565 3 18268433443520893921", "14955137 171 18049460424112859923", "15021287 119 17167866336469203956", "15961568 22 18048880990243846084", "18219364 16 17903361407363667629", "19930381 70 17834674177221014176", "20510252 161 18411417327908281611", "21049683 271 17756429623212211119", "21521721 280 18265326219650655413", "21524375 3 17900266303816947635", "22182937 141 18341618049049349608", "22749437 52 18339071580509888296", "22907989 373 18411125948752791429", "22956985 138 16530324757541160522", "23227448 37 18339924818454397021", "23402539 116 18269269222027549551", "23557571 272 18341056310281844294", "23558518 356 18262245417073951843", "23559900 14 18340481283312805600", "238 59 16743926322933227205", "23845131 108 17977116656641116737", "27216 239 18189062992723627329", "283562 15 18408881854279655795", "3117164 225 18120632671130618442", "350125 39 18266466407995267587", "3886686 26 17831544649591285978", "4214541 1 18410856560273032646", "469060 322 18264219164983563585", "474 4 17620186538632205409", "5048184 11 18266743472030282072", "81228 2 18263380186388674715", "9709674 26 18343305834153447646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41634, 10, -2 }, { 82, 10, -1 }, { 451, 10, -2 }, { 89, 10, -2 }, { 1202, 10, -2 }, { 124, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { -2, 10, -2 }, { -497, 10, -2 }, { -1, 10, -2 }, { -59, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 91617, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2222, 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 "2012.02.08" }, value ivec { 1, 15, 11, 10, 13, 4, 9, 8, 3, 12, 14, 7, 6, 16, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.4", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 0.16", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "5 0.12", "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 { 4, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 17 18 19 20 21 rings", "6 4 5 7 8 11 12 rings", "6 6 9 10 14 15 16 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 } } }