PC-Compounds ::= { { id { id cid 70124234 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 7, 24, 10, 25, 12, 26, 5, 13, 17, 6, 7, 14, 8, 9, 15, 16, 10, 18, 11, 19, 12, 12, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 6, below 14, parity counterclockwise, 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 }, conformers { { x { { 20883, 10, -4 }, { -26643, 10, -4 }, { -36159, 10, -4 }, { 26072, 10, -4 }, { 19396, 10, -4 }, { 4709, 10, -4 }, { 2644, 10, -3 }, { -4254, 10, -4 }, { -66, 10, -4 }, { -17991, 10, -4 }, { -13804, 10, -4 }, { -22766, 10, -4 }, { 24182, 10, -4 }, { 21103, 10, -4 }, { 25278, 10, -4 }, { 37147, 10, -4 }, { 36081, 10, -4 }, { -562, 10, -4 }, { 6742, 10, -4 }, { -17389, 10, -4 }, { 13631, 10, -4 }, { 28383, 10, -4 }, { 2933, 10, -3 }, { 25561, 10, -4 }, { -21557, 10, -4 }, { -37595, 10, -4 } }, y { { -22997, 10, -4 }, { 4372, 10, -4 }, { -1304, 10, -4 }, { 11002, 10, -4 }, { 471, 10, -4 }, { 18, 10, -4 }, { -12989, 10, -4 }, { 2443, 10, -4 }, { -284, 10, -3 }, { 2009, 10, -4 }, { -3272, 10, -4 }, { -848, 10, -4 }, { 23934, 10, -4 }, { 2384, 10, -4 }, { -16207, 10, -4 }, { -12305, 10, -4 }, { 9092, 10, -4 }, { 4675, 10, -4 }, { -4716, 10, -4 }, { -5501, 10, -4 }, { 26819, 10, -4 }, { 24238, 10, -4 }, { 31583, 10, -4 }, { -31295, 10, -4 }, { 6164, 10, -4 }, { -3421, 10, -4 } }, z { { -7988, 10, -4 }, { -18065, 10, -4 }, { 7425, 10, -4 }, { 557, 10, -3 }, { -2327, 10, -4 }, { 221, 10, -4 }, { 483, 10, -4 }, { -10189, 10, -4 }, { 13011, 10, -4 }, { -781, 10, -3 }, { 15392, 10, -4 }, { 4981, 10, -4 }, { -704, 10, -4 }, { -13024, 10, -4 }, { 10888, 10, -4 }, { -1753, 10, -4 }, { 6038, 10, -4 }, { -2017, 10, -3 }, { 2127, 10, -3 }, { 25406, 10, -4 }, { -112, 10, -3 }, { -10814, 10, -4 }, { 5203, 10, -4 }, { -6037, 10, -4 }, { -26159, 10, -4 }, { 16809, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E02CA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 274458, 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 { 35527, 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 { "107287 299 18261406593112937628", "10857977 72 16732983171464527145", "11031198 65 18338807817893780468", "11206711 2 16225766307478373255", "12326174 3 18409441467301522354", "12423570 1 12194987105167001560", "12932764 1 17821728325404338699", "13538477 17 16845291648290429015", "15219456 202 18113896074380910076", "15310529 11 18059861666381841337", "15775835 57 17417535812372653120", "16945 1 18413666898686505806", "18380122 1 17896610680735792672", "19786989 88 18337389456277915288", "20361792 2 17984992496705702014", "20645464 45 17821721766873252497", "20645476 183 17418099857537200341", "20711985 344 17401485949437528322", "20715346 28 17967531285335179149", "21040471 1 16298657283610423435", "22802520 49 18189048703145711980", "23211744 41 17895748629397099408", "232386 152 16128647531675329358", "23552423 10 16630256822077709246", "23559900 14 17241603919750189450", "2748010 2 16443893952430646067", "3248919 1 18272359884666872795", "369184 2 18342742918379955227", "5084963 1 17458355104080492411", "77492 1 17346598577638400836", "8030462 33 17346590910968822669", "81228 2 16877953784155891625", "88987 49 16298382465680112430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24494, 10, -2 }, { 479, 10, -2 }, { 165, 10, -2 }, { 137, 10, -2 }, { 117, 10, -2 }, { 21, 10, -2 }, { 8, 10, -2 }, { 38, 10, -2 }, { 4, 10, -2 }, { -211, 10, -2 }, { 22, 10, -2 }, { 78, 10, -2 }, { -9, 10, -2 }, { 94, 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 { 501965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1423, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 12, 3, 22, 21, 6, 9, 20, 11, 8, 23, 14, 13, 16, 5, 15, 4, 19, 1, 7, 18, 17, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "13 0.27", "17 0.36", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "24 0.4", "25 0.45", "26 0.45", "3 -0.53", "4 -0.9", "5 0.41", "6 -0.14", "7 0.28", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }