PC-Compounds ::= { { id { id cid 20140 }, 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 { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 8, 26, 27, 4, 5, 7, 11, 6, 8, 12, 9, 13, 14, 10, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 8, below 12, parity any, type tetrahedral } }, 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 { { 13989, 10, -4 }, { 13822, 10, -4 }, { -10704, 10, -4 }, { 4749, 10, -4 }, { -16868, 10, -4 }, { 9032, 10, -4 }, { -17491, 10, -4 }, { 11334, 10, -4 }, { -31918, 10, -4 }, { 24056, 10, -4 }, { -12597, 10, -4 }, { 8331, 10, -4 }, { -14864, 10, -4 }, { -12294, 10, -4 }, { 6235, 10, -4 }, { 3997, 10, -4 }, { -18076, 10, -4 }, { -12106, 10, -4 }, { -27701, 10, -4 }, { -3734, 10, -3 }, { -35498, 10, -4 }, { -34479, 10, -4 }, { 27315, 10, -4 }, { 26574, 10, -4 }, { 29793, 10, -4 }, { 11468, 10, -4 }, { 18116, 10, -4 } }, y { { 1335, 10, -3 }, { 17941, 10, -4 }, { -1481, 10, -4 }, { -3392, 10, -4 }, { 38, 10, -2 }, { -14568, 10, -4 }, { -14475, 10, -4 }, { 997, 10, -3 }, { 6019, 10, -4 }, { -17163, 10, -4 }, { 6059, 10, -4 }, { -6236, 10, -4 }, { -313, 10, -3 }, { 13381, 10, -4 }, { -12073, 10, -4 }, { -23955, 10, -4 }, { -21833, 10, -4 }, { -18981, 10, -4 }, { -12527, 10, -4 }, { -3427, 10, -4 }, { 10865, 10, -4 }, { 12466, 10, -4 }, { -19725, 10, -4 }, { -25553, 10, -4 }, { -8485, 10, -4 }, { 15094, 10, -4 }, { 27071, 10, -4 } }, z { { -10367, 10, -4 }, { 12114, 10, -4 }, { 5689, 10, -4 }, { 475, 10, -3 }, { -745, 10, -3 }, { -4958, 10, -4 }, { 1024, 10, -3 }, { 1144, 10, -4 }, { -6605, 10, -4 }, { -4558, 10, -4 }, { 13459, 10, -4 }, { 1475, 10, -3 }, { -15695, 10, -4 }, { -10136, 10, -4 }, { -15254, 10, -4 }, { -243, 10, -3 }, { 2157, 10, -4 }, { 18645, 10, -4 }, { 13689, 10, -4 }, { -5579, 10, -4 }, { -15748, 10, -4 }, { 186, 10, -3 }, { 5574, 10, -4 }, { -11127, 10, -4 }, { -7934, 10, -4 }, { 21568, 10, -4 }, { 11048, 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 "00004EAC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 151288, 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 { 30595, 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 { "12423570 1 14401303786223249865", "137420 1 13995376944027721442", "14128692 85 17560501929145501807", "14648413 74 18041570220680104109", "16945 1 18042981864840192726", "18380122 1 17974859667926468083", "20711978 78 17987262038728560875", "20711985 344 17406572307138671998", "21040471 1 18192708066805466192", "230 275 17968078812356666949", "23211744 41 18045777059578801609", "2748010 2 18261397796914595603", "29004967 10 18271251495442221450", "5084963 1 18118132599856323656", "81228 2 17621332242696287202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19494, 10, -2 }, { 358, 10, -2 }, { 19, 10, -1 }, { 112, 10, -2 }, { 184, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { -39, 10, -2 }, { 92, 10, -2 }, { -107, 10, -2 }, { -24, 10, -2 }, { 8, 10, -2 }, { 14, 10, -2 }, { 78, 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 { 358682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1239, 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 { 1, 11, 52, 63, 29, 51, 50, 45, 60, 61, 43, 22, 36, 67, 37, 17, 46, 27, 54, 55, 26, 66, 31, 21, 58, 41, 32, 49, 2, 56, 30, 13, 23, 40, 42, 16, 34, 35, 47, 38, 5, 39, 65, 64, 62, 10, 6, 9, 7, 15, 14, 48, 57, 4, 28, 33, 3, 19, 59, 44, 18, 20, 24, 53, 12, 25, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.57", "2 -0.8", "26 0.37", "27 0.37", "4 0.06", "8 0.57" } }, { 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 1 acceptor", "1 10 hydrophobe", "1 2 donor", "1 7 hydrophobe", "1 9 hydrophobe", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }