PC-Compounds ::= { { id { id cid 3598 }, 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 }, element { cl, cl, cl, cl, cl, cl, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 14, 15, 16, 17, 18, 19, 12, 26, 13, 27, 10, 11, 22, 23, 12, 14, 13, 15, 16, 17, 18, 19, 20, 21, 20, 21, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, double, 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 }, conformers { { x { { 3768, 10, -4 }, { -25655, 10, -4 }, { 44341, 10, -4 }, { -21941, 10, -4 }, { 31632, 10, -4 }, { -50678, 10, -4 }, { 17876, 10, -4 }, { -191, 10, -4 }, { -893, 10, -4 }, { 11993, 10, -4 }, { -12924, 10, -4 }, { 20967, 10, -4 }, { -1186, 10, -3 }, { 15084, 10, -4 }, { -24694, 10, -4 }, { 33037, 10, -4 }, { -22807, 10, -4 }, { 27153, 10, -4 }, { -35641, 10, -4 }, { 3613, 10, -3 }, { -34697, 10, -4 }, { -1645, 10, -4 }, { -736, 10, -4 }, { 4555, 10, -3 }, { -43224, 10, -4 }, { 8459, 10, -4 }, { -1334, 10, -4 } }, y { { 26447, 10, -4 }, { 21352, 10, -4 }, { -19924, 10, -4 }, { -29292, 10, -4 }, { 24887, 10, -4 }, { 11817, 10, -4 }, { -162, 10, -2 }, { -18362, 10, -4 }, { 4134, 10, -4 }, { 3778, 10, -4 }, { -12, 10, -4 }, { -6619, 10, -4 }, { -11291, 10, -4 }, { 13607, 10, -4 }, { 7307, 10, -4 }, { -7186, 10, -4 }, { -15332, 10, -4 }, { 13039, 10, -4 }, { 3265, 10, -4 }, { 2642, 10, -4 }, { -8055, 10, -4 }, { 14213, 10, -4 }, { -2073, 10, -4 }, { 2181, 10, -4 }, { -11224, 10, -4 }, { -18463, 10, -4 }, { -25838, 10, -4 } }, z { { 5315, 10, -4 }, { -17096, 10, -4 }, { -5213, 10, -4 }, { 19357, 10, -4 }, { 21192, 10, -4 }, { 62, 10, -3 }, { -18612, 10, -4 }, { 2001, 10, -4 }, { -14592, 10, -4 }, { -6964, 10, -4 }, { -6409, 10, -4 }, { -9393, 10, -4 }, { 1604, 10, -4 }, { 2437, 10, -4 }, { -6945, 10, -4 }, { -2422, 10, -4 }, { 9246, 10, -4 }, { 9408, 10, -4 }, { 696, 10, -4 }, { 6978, 10, -4 }, { 8793, 10, -4 }, { -18784, 10, -4 }, { -23633, 10, -4 }, { 12405, 10, -4 }, { 14764, 10, -4 }, { -17898, 10, -4 }, { 8119, 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 "00000E0E00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 649234, 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 { 20302, 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 { "10366900 7 18341619200079141758", "11471102 22 18201718487770891372", "11582403 64 16969910287762087532", "11640471 11 15913331337591224417", "12236239 1 15647059226627074564", "12403259 226 18336828684231674127", "12403259 415 18334570201449220933", "12507560 18 18338238150342184403", "12553582 1 16443060616615409799", "12633257 1 18115853252012230009", "12716301 132 17895745206213446229", "12760667 363 18053951645802894702", "12788726 201 17909830938651274250", "13083527 12 17326328226335507723", "13134695 92 17989202604185339500", "13140716 1 18130776898019474982", "13583140 156 18059012924730190403", "14115302 16 18041574550249705750", "14178342 30 17823126981441237754", "14223421 5 18048603908400662553", "14739800 52 13397758651061498514", "14866123 147 17403466169573438442", "15295992 7 18343306959270946153", "15653759 3 18408042935196364592", "16752209 62 17168132447736090247", "16945 1 17894633651766163895", "17804303 29 18187655699407204415", "19049666 15 18338515218598124524", "192875 21 16486972877666862898", "19784866 170 18269546312364903520", "20600515 1 17749941297559031197", "20832881 197 18125158238513140538", "21033648 29 18187914041906895461", "21279426 13 17906452125837611892", "21731516 1 15936959863978375370", "22112679 90 16081077174000288292", "23175994 123 18129387012163538822", "23184049 29 17679588002088385363", "23184049 59 17846777399471848820", "23526113 38 18125432008466221998", "23557571 272 18261959677368218179", "23559900 14 18334582343310743044", "23598288 3 15142616447557461236", "2748010 2 18412822521133052004", "474 4 17489300927621935528", "495365 180 17989198261324478944", "5104073 3 18343866640944419515", "58807428 26 17967533437778543619", "59755656 215 18042119861357933327", "602551 16 17967251996391288040", "6049 1 18410014355482264228", "77492 1 15913323611066274460", "81228 2 17897727798067790403", "8809292 202 18335706005133468238", "9709674 26 18337673138984081515", "9981440 41 17268034237107407177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43165, 10, -2 }, { 795, 10, -2 }, { 294, 10, -2 }, { 17, 10, -1 }, { 112, 10, -2 }, { 26, 10, -2 }, { 22, 10, -2 }, { -5, 10, -2 }, { 112, 10, -2 }, { -11, 10, -2 }, { 117, 10, -2 }, { -44, 10, -2 }, { -13, 10, -2 }, { 305, 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 { 885209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2535, 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 { 4, 8, 5, 6, 1, 7, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 -0.14", "11 -0.14", "12 0.08", "13 0.08", "14 0.18", "15 0.18", "16 0.18", "17 0.18", "18 0.18", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "24 0.15", "25 0.15", "26 0.45", "27 0.45", "3 -0.18", "4 -0.18", "5 -0.18", "6 -0.18", "7 -0.53", "8 -0.53", "9 0.29" } }, { 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 { 2, 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 7 donor", "1 8 donor", "6 10 12 14 16 18 20 rings", "6 11 13 15 17 19 21 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 5 } } }