PC-Compounds ::= { { id { id cid 20481741 }, 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 }, element { o, o, o, o, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 6, 7, 9, 28, 15, 29, 19, 30, 7, 10, 11, 8, 9, 12, 13, 14, 10, 20, 16, 21, 15, 22, 17, 23, 18, 24, 16, 25, 19, 26, 19, 27 }, order { single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 4972, 10, -4 }, { -8191, 10, -4 }, { 50411, 10, -4 }, { -58636, 10, -4 }, { 2349, 10, -3 }, { -4348, 10, -4 }, { 17687, 10, -4 }, { -18567, 10, -4 }, { 217, 10, -4 }, { 14383, 10, -4 }, { 37791, 10, -4 }, { 27631, 10, -4 }, { -27051, 10, -4 }, { -23548, 10, -4 }, { 40785, 10, -4 }, { 45999, 10, -4 }, { -40516, 10, -4 }, { -37012, 10, -4 }, { -45496, 10, -4 }, { 17511, 10, -4 }, { 41827, 10, -4 }, { 23736, 10, -4 }, { -23347, 10, -4 }, { -17053, 10, -4 }, { 56758, 10, -4 }, { -47074, 10, -4 }, { -40769, 10, -4 }, { -2843, 10, -4 }, { 45907, 10, -4 }, { -60344, 10, -4 } }, y { { -6538, 10, -4 }, { 2753, 10, -3 }, { -221, 10, -2 }, { -10553, 10, -4 }, { 9815, 10, -4 }, { 4104, 10, -4 }, { -3866, 10, -4 }, { 268, 10, -4 }, { 16698, 10, -4 }, { 19559, 10, -4 }, { 11677, 10, -4 }, { -14945, 10, -4 }, { 5454, 10, -4 }, { -8556, 10, -4 }, { -12297, 10, -4 }, { 1129, 10, -4 }, { 1817, 10, -4 }, { -12192, 10, -4 }, { -7005, 10, -4 }, { 29915, 10, -4 }, { 21705, 10, -4 }, { -25016, 10, -4 }, { 12293, 10, -4 }, { -12675, 10, -4 }, { 2542, 10, -4 }, { 5878, 10, -4 }, { -19073, 10, -4 }, { 35593, 10, -4 }, { -30689, 10, -4 }, { -16709, 10, -4 } }, z { { 761, 10, -4 }, { -3098, 10, -4 }, { 2161, 10, -4 }, { 635, 10, -4 }, { -804, 10, -4 }, { -15, 10, -3 }, { 479, 10, -4 }, { 55, 10, -4 }, { -1544, 10, -4 }, { -177, 10, -3 }, { -949, 10, -4 }, { 1485, 10, -4 }, { 9837, 10, -4 }, { -9533, 10, -4 }, { 1258, 10, -4 }, { 4, 10, -3 }, { 10031, 10, -4 }, { -9337, 10, -4 }, { 444, 10, -4 }, { -2761, 10, -4 }, { -1868, 10, -4 }, { 2403, 10, -4 }, { 17435, 10, -4 }, { -17218, 10, -4 }, { -71, 10, -4 }, { 17684, 10, -4 }, { -16862, 10, -4 }, { -4043, 10, -4 }, { 2939, 10, -4 }, { -6699, 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 "013886CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527402, 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 { 30477, 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 { "11471102 20 18334295404924764836", "11578080 2 17915715691965486937", "11806522 49 18408322185738757480", "12107183 9 17768261110775869363", "12236239 1 18202567302300011779", "12553582 1 18411691084939589606", "12633257 1 16056595495367338931", "12670546 56 17917991706756644649", "13140716 1 18049155868007955912", "13167823 11 18344147003160596371", "13533116 47 18342738567667865699", "13544653 18 18260552212116362532", "13760787 5 18261397758154245660", "13862211 1 18335419037331916762", "14386348 63 17458346368359748635", "14576447 43 18198054974666301230", "14739800 52 16916214623991845696", "15196674 1 18410012104840344672", "15375462 189 18343021107606665544", "15848702 151 18271812293479708631", "17357779 13 17968363615753769013", "17492 89 18193553364147482298", "1813 80 18335151868505855356", "18186145 218 16950281810356158617", "18222031 100 18340476829004568595", "19141452 34 18273215283560244911", "19784866 140 17967810513964983403", "200 152 18341891909497092897", "20028762 73 18343015575911302374", "20281475 54 18341891900669852964", "20645477 70 18187362159977960090", "21065198 48 18273502268700525585", "21267235 1 18411707573419337110", "21641784 216 17822870705597101852", "221490 88 18046069521219427483", "2255824 54 18267589194188243556", "22646028 1 18272369780355899203", "22646028 28 18342457058131053847", "22950370 63 18410859862522537214", "23175994 123 17676773140958142853", "23402539 116 18409164376890243658", "23559900 14 18261109724561949088", "25147074 1 18337126566152676364", "26918003 58 17967252013565889240", "2871803 45 18113615664587672546", "312423 11 18262811670342052764", "314194 84 18412825823857738643", "34797466 226 16271655601731365168", "351380 3 18410856538513632410", "4214541 1 18412826854892274961", "46194498 28 17313662788717645349", "465052 167 18341337763768173471", "5104073 3 18342177747680652736", "5281201 14 17530962488323793340", "573450 72 17775568641458905067", "602551 16 15769485542738383846", "7970288 3 18335979770750482242", "83771 10 18410292497432432308", "9981440 41 17116622801655096793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 1074, 10, -2 }, { 205, 10, -2 }, { 82, 10, -2 }, { 312, 10, -2 }, { 6, 10, -1 }, { -1, 10, -2 }, { -559, 10, -2 }, { -83, 10, -2 }, { -145, 10, -2 }, { 18, 10, -2 }, { 63, 10, -2 }, { -4, 10, -2 }, { -71, 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 { 816151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1932, 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 { "30", "1 -0.86", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "4 -0.53", "5 0.01", "6 0.88", "7 0.92", "8 0.03", "9 0.08" } }, { 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 { "6", "1 2 donor", "1 3 donor", "1 4 donor", "6 1 5 6 7 9 10 rings", "6 5 7 11 12 15 16 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 62 } } }