PC-Compounds ::= { { id { id cid 2789 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 9, 10, 6, 9, 11, 7, 10, 14, 7, 12, 13, 9, 10, 22, 23, 17, 18, 15, 24, 16, 25, 26, 27, 28, 16, 29, 19, 30, 20, 31, 21, 32, 21, 33, 34 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -754, 10, -4 }, { -6431, 10, -4 }, { 29585, 10, -4 }, { -4181, 10, -4 }, { 24836, 10, -4 }, { 4496, 10, -4 }, { 17872, 10, -4 }, { 14412, 10, -4 }, { 192, 10, -4 }, { 23595, 10, -4 }, { -18015, 10, -4 }, { -883, 10, -4 }, { 24806, 10, -4 }, { 34738, 10, -4 }, { 6299, 10, -4 }, { 19133, 10, -4 }, { -21327, 10, -4 }, { -27862, 10, -4 }, { -34678, 10, -4 }, { -41212, 10, -4 }, { -4462, 10, -3 }, { 15905, 10, -4 }, { 16741, 10, -4 }, { -10833, 10, -4 }, { 35058, 10, -4 }, { 31301, 10, -4 }, { 44276, 10, -4 }, { 36338, 10, -4 }, { 24959, 10, -4 }, { -13902, 10, -4 }, { -25835, 10, -4 }, { -37324, 10, -4 }, { -48976, 10, -4 }, { -55016, 10, -4 } }, y { { -44844, 10, -4 }, { 29072, 10, -4 }, { 29475, 10, -4 }, { 6075, 10, -4 }, { 694, 10, -3 }, { -5457, 10, -4 }, { -5066, 10, -4 }, { 19205, 10, -4 }, { 18674, 10, -4 }, { 19162, 10, -4 }, { 4293, 10, -4 }, { -18016, 10, -4 }, { -17328, 10, -4 }, { 607, 10, -3 }, { -29882, 10, -4 }, { -29547, 10, -4 }, { -508, 10, -3 }, { 11965, 10, -4 }, { -6804, 10, -4 }, { 1024, 10, -3 }, { 855, 10, -4 }, { 28522, 10, -4 }, { 11096, 10, -4 }, { -18591, 10, -4 }, { -176, 10, -2 }, { -737, 10, -4 }, { 2708, 10, -4 }, { 1589, 10, -3 }, { -38649, 10, -4 }, { -10849, 10, -4 }, { 18891, 10, -4 }, { -1402, 10, -3 }, { 16092, 10, -4 }, { -491, 10, -4 } }, z { { 9755, 10, -4 }, { 7473, 10, -4 }, { -2587, 10, -4 }, { 3481, 10, -4 }, { -6072, 10, -4 }, { 2487, 10, -4 }, { -225, 10, -3 }, { 12398, 10, -4 }, { 77, 10, -2 }, { 544, 10, -4 }, { -317, 10, -4 }, { 6307, 10, -4 }, { -3669, 10, -4 }, { -16815, 10, -4 }, { 5037, 10, -4 }, { -83, 10, -4 }, { -10031, 10, -4 }, { 5794, 10, -4 }, { -13688, 10, -4 }, { 214, 10, -3 }, { -7602, 10, -4 }, { 17985, 10, -4 }, { 19368, 10, -4 }, { 10717, 10, -4 }, { -73, 10, -2 }, { -24667, 10, -4 }, { -12633, 10, -4 }, { -21376, 10, -4 }, { -1223, 10, -4 }, { -15468, 10, -4 }, { 13892, 10, -4 }, { -21362, 10, -4 }, { 6982, 10, -4 }, { -10444, 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 "00000AE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1042271, 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 { 30457, 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 { "108634 29 17835796774229441054", "10906281 52 18129395950381397944", "10967382 1 18412262822184855089", "1100329 8 18409162199801527282", "12553582 1 17980191990268509635", "12716301 132 17762323013836524096", "12730499 353 18334862744798895515", "13004483 165 17038087434661263155", "13140716 1 18410006637336551291", "13583140 156 17829353306164253745", "14178342 30 17985240071510586265", "14787075 74 18201425949206469986", "15375462 189 18269276755758311131", "16945 1 18411147917700407712", "18186145 218 18410011069690020653", "19591789 44 18338244884983260339", "19784866 34 18410292549056637341", "20291156 8 17836080074678086947", "20691752 17 18410287029891819129", "20905425 154 18129380397682041220", "21421861 104 18193552277145580545", "21452121 199 17757536474279810538", "21452121 99 18046621484799148562", "21634736 98 18271246019195148598", "22112679 90 17772754875049431385", "22182313 1 17624714731632683540", "2255824 54 18337950095444271615", "22907989 373 17325772972593982493", "2334 1 18268427008852022403", "23388829 49 18050846620153544978", "23419403 2 17607845808715273107", "23598291 2 18056205674202614901", "238 59 18408888434053235899", "25 1 18410011069589481829", "257057 1 17616804440675074074", "2748010 2 16757744430819737473", "3323516 105 18340488984157668207", "34934 24 18059284384017350293", "352729 6 17691676101522266721", "4409770 3 17546159070886676262", "474 4 18409162242455216293", "484989 97 18262812893849348955", "633830 44 18343305907120425413", "6442390 28 18190753109889445835", "6992083 37 16826440207899759570", "7097593 13 17834677098115098115", "7364860 26 18270670983198468411", "7471813 234 18053924191722449071", "81228 2 16605172288934692114", "84936 182 18343297084888314793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41234, 10, -2 }, { 606, 10, -2 }, { 427, 10, -2 }, { 118, 10, -2 }, { 568, 10, -2 }, { 34, 10, -1 }, { -23, 10, -2 }, { -182, 10, -2 }, { -247, 10, -2 }, { -315, 10, -2 }, { 167, 10, -2 }, { -7, 10, -2 }, { -6, 10, -2 }, { -72, 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 { 893867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2243, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.57", "11 0.12", "12 -0.15", "13 -0.15", "14 0.3", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.29", "5 -0.48", "6 0.12", "7 0.12", "8 0.12", "9 0.57" } }, { 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 { 16, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 8 anion", "6 11 17 18 19 20 21 rings", "6 6 7 12 13 15 16 rings", "7 4 5 6 7 8 9 10 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 1 } } }