PC-Compounds ::= { { id { id cid 4846 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 16, 12, 13, 23, 31, 23, 10, 17, 25, 9, 15, 9, 10, 13, 11, 12, 14, 14, 18, 24, 16, 19, 20, 18, 23, 26, 21, 27, 22, 28, 22, 29, 30 }, order { single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 26202, 10, -4 }, { -18107, 10, -4 }, { -674, 10, -3 }, { -5512, 10, -3 }, { -56299, 10, -4 }, { -29356, 10, -4 }, { 15694, 10, -4 }, { -7199, 10, -4 }, { 7609, 10, -4 }, { -15674, 10, -4 }, { 1254, 10, -3 }, { -1057, 10, -3 }, { -13467, 10, -4 }, { 403, 10, -3 }, { 29469, 10, -4 }, { 34492, 10, -4 }, { -35305, 10, -4 }, { -28374, 10, -4 }, { 38482, 10, -4 }, { 48242, 10, -4 }, { 52248, 10, -4 }, { 57121, 10, -4 }, { -49917, 10, -4 }, { 7639, 10, -4 }, { -35172, 10, -4 }, { -32813, 10, -4 }, { 34831, 10, -4 }, { 52079, 10, -4 }, { 59167, 10, -4 }, { 67831, 10, -4 }, { -6493, 10, -3 } }, y { { 164, 10, -2 }, { 32018, 10, -4 }, { -2612, 10, -3 }, { 6298, 10, -4 }, { -16541, 10, -4 }, { 6913, 10, -4 }, { -10218, 10, -4 }, { -2083, 10, -4 }, { -53, 10, -4 }, { 8386, 10, -4 }, { 14001, 10, -4 }, { 2233, 10, -3 }, { -15856, 10, -4 }, { 24276, 10, -4 }, { -7583, 10, -4 }, { 5461, 10, -4 }, { -5393, 10, -4 }, { -1684, 10, -3 }, { -18279, 10, -4 }, { 786, 10, -3 }, { -1594, 10, -3 }, { -2879, 10, -4 }, { -616, 10, -3 }, { 34511, 10, -4 }, { 15204, 10, -4 }, { -2672, 10, -3 }, { -28521, 10, -4 }, { 18025, 10, -4 }, { -24312, 10, -4 }, { -1076, 10, -4 }, { 6196, 10, -4 } }, z { { 9, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { 12, 10, -4 }, { 34, 10, -4 }, { -14, 10, -4 }, { -13, 10, -4 }, { -16, 10, -4 }, { -13, 10, -4 }, { -16, 10, -4 }, { -1, 10, -4 }, { -8, 10, -4 }, { -15, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { 9, 10, -4 }, { -6, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 14, 10, -4 }, { 6, 10, -4 }, { 14, 10, -4 }, { 16, 10, -4 }, { 17, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -11, 10, -4 }, { 19, 10, -4 }, { 5, 10, -4 }, { 19, 10, -4 }, { 25, 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 "000012EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654542, 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 { 6612, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18411983521089681462", "10693767 8 18128233732194405207", "10906281 52 18268169650063937687", "10967382 1 18338517555049666918", "12011746 2 18411699885074150767", "12107183 9 17543344961096318050", "12166972 35 17749112192666078276", "12236239 1 17894349973365787046", "12553582 1 18339065073375751110", "12788726 201 18335979783608062288", "12838862 33 18338215133580945576", "13140716 1 18122620815190421240", "13288520 33 18411702071386551607", "13402501 40 18411982459546931094", "13685833 64 18335706074386013387", "138480 1 15240039435335352612", "13862211 1 18411416228565640687", "14115302 16 17894920671403332798", "14790565 3 18410580552473484073", "15042514 8 18194399992247468408", "15099037 51 18409448102757137951", "15196674 1 18410575076078438565", "15352361 1 18410575106143196642", "15927050 60 17622163894615538796", "16087824 20 18337672993631082877", "17492 89 18194681471746623298", "1813 80 17530962501499053276", "19141452 34 18201718496028880647", "19591789 44 18338797814566541594", "200 152 18202281416006837699", "20028762 73 18130503136804898927", "20510252 161 18271526390586992256", "21236236 1 18341613655741047289", "21267235 1 18410300219709868426", "21279426 13 18337106748930330269", "21792934 111 18339911645768497545", "221490 88 18118691155963489482", "2297311 6 18342466911181553078", "23402539 116 18343578551633514151", "23522609 53 18123221027880221649", "23557571 272 18200882781846001068", "23559900 14 18340200907937854832", "283562 15 18338516335706385529", "2871803 45 18334011679617195802", "3004659 81 18187082858650379102", "335352 9 18410573981779702293", "34934 24 18339919445766515306", "350125 39 18411139108506550016", "3545911 37 18410574003038280054", "4214541 1 18338797806562247300", "465052 167 18343026622223568846", "5104073 3 18198897029618284232", "5283173 99 18115579349305526749", "59755656 215 18337673009966407327", "6138700 20 18409449163508759843", "8863177 126 17824838973250262379", "9709674 26 18341336578995457726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43402, 10, -2 }, { 1159, 10, -2 }, { 27, 10, -1 }, { 59, 10, -2 }, { 16, 10, -2 }, { 1, 10, 0 }, { 0, 10, 0 }, { -458, 10, -2 }, { 1, 10, -2 }, { -69, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 985743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2209, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.11", "11 0.09", "12 0.54", "13 0.54", "14 -0.14", "15 0.18", "16 0.08", "17 0.11", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.71", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.6", "7 -0.63", "8 0.03", "9 0.42" } }, { 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 { 1, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 4 5 23 anion", "6 1 7 9 11 15 16 rings", "6 15 16 19 20 21 22 rings", "6 6 8 10 13 17 18 rings", "6 8 9 10 11 12 14 rings" } } }, count { heavy-atom 23, 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 5 } } }