PC-Compounds ::= { { id { id cid 59175210 }, 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 }, element { f, f, f, f, f, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13 }, aid2 { 14, 15, 16, 16, 16, 17, 24, 17, 9, 10, 18, 19, 12, 13, 17, 20, 21, 14, 15, 16, 14, 22, 15, 23 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 17958, 10, -4 }, { 17787, 10, -4 }, { 38152, 10, -4 }, { 40108, 10, -4 }, { 36506, 10, -4 }, { -54865, 10, -4 }, { -51815, 10, -4 }, { -23997, 10, -4 }, { -9286, 10, -4 }, { -32398, 10, -4 }, { 18225, 10, -4 }, { -2366, 10, -4 }, { -2451, 10, -4 }, { 1139, 10, -3 }, { 11304, 10, -4 }, { 32934, 10, -4 }, { -47186, 10, -4 }, { -2664, 10, -3 }, { -26671, 10, -4 }, { -29991, 10, -4 }, { -30268, 10, -4 }, { -7576, 10, -4 }, { -773, 10, -3 }, { -64439, 10, -4 } }, y { { 23722, 10, -4 }, { -23749, 10, -4 }, { 1253, 10, -3 }, { -6369, 10, -4 }, { -6262, 10, -4 }, { 379, 10, -4 }, { -526, 10, -4 }, { 106, 10, -4 }, { 63, 10, -4 }, { 2, 10, -2 }, { -14, 10, -4 }, { 12123, 10, -4 }, { -12036, 10, -4 }, { 12084, 10, -4 }, { -12075, 10, -4 }, { -54, 10, -4 }, { -119, 10, -4 }, { 8778, 10, -4 }, { -8623, 10, -4 }, { -8551, 10, -4 }, { 9252, 10, -4 }, { 21616, 10, -4 }, { -215, 10, -2 }, { 293, 10, -4 } }, z { { 494, 10, -4 }, { 255, 10, -4 }, { -298, 10, -3 }, { 7592, 10, -4 }, { -13795, 10, -4 }, { -13577, 10, -4 }, { 8916, 10, -4 }, { 7389, 10, -4 }, { 4927, 10, -4 }, { -5437, 10, -4 }, { 311, 10, -4 }, { 3831, 10, -4 }, { 3717, 10, -4 }, { 1523, 10, -4 }, { 141, 10, -3 }, { -2164, 10, -4 }, { -2413, 10, -4 }, { 13594, 10, -4 }, { 13501, 10, -4 }, { -1158, 10, -3 }, { -11235, 10, -4 }, { 4738, 10, -4 }, { 4531, 10, -4 }, { -11444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0386F12A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 240484, 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 { 20355, 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 { "11401426 45 18412820304602704122", "11471102 20 18410011048083055177", "11796584 16 14979686459467286197", "12236239 1 17704078387252857881", "12730499 353 18187087261055362675", "13836976 161 18343299288633610879", "13862211 1 18411695457279801802", "14251717 144 18412826875902809742", "14576447 43 18201990058711539671", "14911166 2 18410018740670091302", "14993402 34 18272656748474494686", "15848700 24 18343587313445964532", "16945 1 18338529577079892562", "18186145 218 18410008866846232881", "200 152 18130788962719642577", "20645477 70 18342744030818923255", "21637258 2 16128094430250671486", "221490 88 18194687192547667947", "22289505 5 18262225626259985845", "231179 274 17748820826253057681", "23402539 116 16988843861218222265", "23402655 69 18411132507742819613", "23557571 272 14332862468875718441", "23559900 14 18340772628372288842", "25 1 18334856142890829515", "2748010 2 18121793990972958250", "2871803 45 18410856529664767381", "29717793 49 17561079207769218573", "3060560 45 18412543214962013990", "4047638 21 18040437706729100360", "4072396 5 18262502741813015210", "4990 188 18272937124139998823", "602551 16 15051440657168320965", "7495541 125 17676779767997488225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30174, 10, -2 }, { 938, 10, -2 }, { 157, 10, -2 }, { 91, 10, -2 }, { 1037, 10, -2 }, { 6, 10, -2 }, { 15, 10, -2 }, { -3, 10, -2 }, { 206, 10, -2 }, { -157, 10, -2 }, { -7, 10, -2 }, { 43, 10, -2 }, { -6, 10, -2 }, { 2, 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 { 637674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 8, 2, 4, 3, 10, 9, 5, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.19", "10 0.06", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.19", "15 0.19", "16 1.16", "17 0.66", "2 -0.19", "22 0.15", "23 0.15", "24 0.5", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.65", "7 -0.57", "8 0.14", "9 -0.14" } }, { 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 { 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 { "4", "1 6 acceptor", "1 7 acceptor", "3 6 7 17 anion", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 } } }