PC-Compounds ::= { { id { id cid 644574 }, 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, o, o, o, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 12, 11, 16, 8, 20, 13, 21, 6, 9, 12, 8, 9, 10, 14, 13, 22, 12, 17, 15, 15, 23, 24, 18, 19, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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 { { 7897, 10, -4 }, { 35092, 10, -4 }, { -2554, 10, -3 }, { -31445, 10, -4 }, { 1677, 10, -4 }, { 15494, 10, -4 }, { -15557, 10, -4 }, { -26776, 10, -4 }, { -2227, 10, -4 }, { -17123, 10, -4 }, { 32045, 10, -4 }, { 18678, 10, -4 }, { -29911, 10, -4 }, { -39562, 10, -4 }, { -4113, 10, -3 }, { 4865, 10, -3 }, { 43558, 10, -4 }, { 54322, 10, -4 }, { 54266, 10, -4 }, { -37608, 10, -4 }, { -44801, 10, -4 }, { -8606, 10, -4 }, { -48741, 10, -4 }, { -51338, 10, -4 }, { 4423, 10, -3 }, { 64889, 10, -4 }, { 50998, 10, -4 }, { 65208, 10, -4 }, { 51001, 10, -4 }, { -43458, 10, -4 }, { -43449, 10, -4 }, { -34747, 10, -4 }, { -50186, 10, -4 }, { -44144, 10, -4 }, { -50179, 10, -4 } }, y { { -663, 10, -4 }, { -10296, 10, -4 }, { 24662, 10, -4 }, { -30164, 10, -4 }, { 20826, 10, -4 }, { 20378, 10, -4 }, { 2794, 10, -4 }, { 1108, 10, -3 }, { 8366, 10, -4 }, { -11067, 10, -4 }, { 2965, 10, -4 }, { 7644, 10, -4 }, { -1664, 10, -3 }, { 5507, 10, -4 }, { -8353, 10, -4 }, { -11194, 10, -4 }, { 10525, 10, -4 }, { 1337, 10, -4 }, { -24775, 10, -4 }, { 32252, 10, -4 }, { -35184, 10, -4 }, { -17829, 10, -4 }, { 11282, 10, -4 }, { -12024, 10, -4 }, { 21318, 10, -4 }, { 3597, 10, -4 }, { -30289, 10, -4 }, { -24529, 10, -4 }, { -30284, 10, -4 }, { 30571, 10, -4 }, { 30571, 10, -4 }, { 42824, 10, -4 }, { -32304, 10, -4 }, { -46114, 10, -4 }, { -3231, 10, -3 } }, z { { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 8, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 5, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { 9, 10, -4 }, { -11, 10, -4 }, { -11, 10, -4 }, { -7, 10, -4 }, { -2, 10, -4 }, { -887, 10, -3 }, { -1, 10, -4 }, { 8876, 10, -4 }, { 9101, 10, -4 }, { -9119, 10, -4 }, { -4, 10, -4 }, { 9091, 10, -4 }, { 2, 10, -4 }, { -91, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009D5DE0000001A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528216, 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 { 30448, 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 { "10411042 1 18194402427805453859", "10595046 47 18335143141723133596", "10616163 171 18411700980470633358", "10693767 8 17767668814076961775", "11036077 51 18198348351588382289", "11405975 8 18340486673560286736", "11796584 16 18268711615625081482", "12107183 9 17975974255052691200", "12403259 226 18269550701494250305", "12555020 224 18337380548853256495", "12643181 29 18194119612941599270", "12916754 54 18339363101446441137", "13140716 1 18269562805054657033", "13167823 11 18335420153975577018", "13583140 156 17774429581724989640", "13675066 3 18060132146384867656", "13911852 28 18050569840120135251", "14420673 8 18268154154270989230", "14508225 48 18266727160445956469", "14790565 3 17691128136821095593", "14866123 147 18412267212533131275", "15042514 8 18409735101705116227", "15196674 1 18410573955703891014", "15250474 111 18261664892525922706", "15352361 1 18338516447038217078", "17492 89 18338234985004443578", "17804303 29 18413390959986254929", "17844677 252 18411426115796711800", "1813 80 17313106341418744860", "19141452 34 18336829676073973844", "20281475 54 18408041823258946364", "20286276 3 18410579513091372408", "21065198 57 18411980252350589264", "21065201 7 18411127031221713144", "21267235 1 18409457972291037474", "21478907 32 18338516464845586891", "221490 88 18264492965043509296", "23402539 116 18343013385846512629", "23559900 14 18340758334051715073", "335352 9 18266741281385977845", "4073 2 18260553338136272770", "4214541 1 18410855426058931044", "44062 13 18411984632879582230", "5104073 3 18343862204380093040", "5365585 94 18042413597807638451", "53777708 50 18335995262581045500", "559249 180 18263923233289365218", "573450 72 18334569118921926208", "5924683 9 18413387657193204163", "59755656 520 18265608793869773685", "633830 44 17022914427991323720", "77188 2 18050568749340204317", "77779 3 18410575076632508404", "7970288 3 17979352285492176959", "9709674 26 18271249313709462294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39873, 10, -2 }, { 1228, 10, -2 }, { 353, 10, -2 }, { 59, 10, -2 }, { 1187, 10, -2 }, { 118, 10, -2 }, { 0, 10, 0 }, { 605, 10, -2 }, { 0, 10, 0 }, { -471, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 874429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2192, 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 { 26, 34, 32, 19, 46, 16, 39, 41, 9, 48, 45, 24, 27, 13, 20, 38, 52, 47, 17, 21, 10, 12, 56, 42, 6, 51, 43, 14, 23, 25, 5, 11, 15, 37, 40, 53, 7, 44, 8, 50, 22, 18, 29, 35, 31, 33, 3, 2, 49, 4, 1, 54, 30, 28, 55, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.28", "10 -0.15", "11 0.14", "12 0.48", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.04", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.28", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.36", "4 -0.36", "5 -0.34", "6 -0.34", "7 0.05", "8 0.08", "9 0.43" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 5 6 9 12 rings", "5 2 11 16 17 18 rings", "6 7 8 10 13 14 15 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 } } }