PC-Compounds ::= { { id { id cid 441422 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 16, 19, 12, 22, 16, 21, 13, 38, 14, 39, 15, 40, 17, 41, 18, 42, 20, 43, 22, 44, 23, 45, 13, 21, 24, 18, 25, 15, 16, 26, 17, 27, 28, 19, 29, 20, 30, 23, 31, 22, 32, 33, 34, 35, 36, 37 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 18, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 15, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 17, bottom 14, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 3, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 15, bottom 19, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 8, top 13, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 9, top 22, bottom 18, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 10, bottom 20, below 35, parity clockwise, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 21817, 10, -4 }, { -23576, 10, -4 }, { 3189, 10, -4 }, { -25172, 10, -4 }, { 20122, 10, -4 }, { 47369, 10, -4 }, { 57671, 10, -4 }, { -52206, 10, -4 }, { -59223, 10, -4 }, { -39774, 10, -4 }, { 29988, 10, -4 }, { -19315, 10, -4 }, { -29077, 10, -4 }, { 24881, 10, -4 }, { 39722, 10, -4 }, { 166, 10, -2 }, { 44559, 10, -4 }, { -4333, 10, -3 }, { 35173, 10, -4 }, { -47096, 10, -4 }, { -5227, 10, -4 }, { -36228, 10, -4 }, { 39133, 10, -4 }, { -18781, 10, -4 }, { -28815, 10, -4 }, { 23438, 10, -4 }, { 41737, 10, -4 }, { 16473, 10, -4 }, { 4521, 10, -3 }, { -44584, 10, -4 }, { 35234, 10, -4 }, { -49046, 10, -4 }, { -5295, 10, -4 }, { -1572, 10, -4 }, { -3556, 10, -3 }, { 38679, 10, -4 }, { 49197, 10, -4 }, { -25302, 10, -4 }, { 21369, 10, -4 }, { 44029, 10, -4 }, { 57176, 10, -4 }, { -4947, 10, -3 }, { -57709, 10, -4 }, { -43683, 10, -4 }, { 21082, 10, -4 } }, y { { -833, 10, -3 }, { 10353, 10, -4 }, { 5711, 10, -4 }, { -25577, 10, -4 }, { 27591, 10, -4 }, { 23573, 10, -4 }, { -2158, 10, -4 }, { -19074, 10, -4 }, { 8185, 10, -4 }, { 27145, 10, -4 }, { -34159, 10, -4 }, { -2244, 10, -4 }, { -13234, 10, -4 }, { 15761, 10, -4 }, { 13896, 10, -4 }, { 3932, 10, -4 }, { 1, 10, -4 }, { -9811, 10, -4 }, { -1084, 10, -3 }, { 4427, 10, -4 }, { -4864, 10, -4 }, { 14416, 10, -4 }, { -24701, 10, -4 }, { -1479, 10, -4 }, { -14619, 10, -4 }, { 17197, 10, -4 }, { 15659, 10, -4 }, { 3686, 10, -4 }, { -51, 10, -3 }, { -1117, 10, -3 }, { -11043, 10, -4 }, { 4792, 10, -4 }, { -5164, 10, -4 }, { -14451, 10, -4 }, { 15656, 10, -4 }, { -25311, 10, -4 }, { -27463, 10, -4 }, { -24424, 10, -4 }, { 26531, 10, -4 }, { 32357, 10, -4 }, { -1838, 10, -4 }, { -28011, 10, -4 }, { 7858, 10, -4 }, { 25799, 10, -4 }, { -31579, 10, -4 } }, z { { 1909, 10, -4 }, { -2823, 10, -4 }, { 1388, 10, -4 }, { 4091, 10, -4 }, { -4559, 10, -4 }, { 5906, 10, -4 }, { -2302, 10, -4 }, { -3813, 10, -4 }, { 4889, 10, -4 }, { -3051, 10, -4 }, { -2745, 10, -4 }, { 2396, 10, -4 }, { -1869, 10, -4 }, { 1856, 10, -4 }, { -1302, 10, -4 }, { -3162, 10, -4 }, { 2851, 10, -4 }, { 247, 10, -3 }, { -2498, 10, -4 }, { -1632, 10, -4 }, { -2836, 10, -4 }, { 2342, 10, -4 }, { 2491, 10, -4 }, { 13343, 10, -4 }, { -12747, 10, -4 }, { 12631, 10, -4 }, { -11939, 10, -4 }, { -14144, 10, -4 }, { 13789, 10, -4 }, { 13283, 10, -4 }, { -13481, 10, -4 }, { -12417, 10, -4 }, { -138, 10, -2 }, { 996, 10, -4 }, { 13213, 10, -4 }, { 13416, 10, -4 }, { -781, 10, -4 }, { 13746, 10, -4 }, { -14145, 10, -4 }, { 3399, 10, -4 }, { -12009, 10, -4 }, { -112, 10, -3 }, { 14489, 10, -4 }, { -11843, 10, -4 }, { 189, 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 "0006BC4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 612525, 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 { 106716, 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 { "10595046 47 18413106190827377665", "10616163 171 18339926042430671871", "11405975 8 18341051822320477849", "12107183 9 17908145369454675041", "12236239 1 17988925591399860124", "12596602 18 17418094359968538050", "12788726 201 17345761780654823913", "13167823 11 18413105056771668151", "13533116 47 18343300345068925779", "13583140 156 17988356086978354561", "14341114 176 18410862078783898545", "14790565 3 18047759479862320612", "14866123 147 17044580042343992138", "15196674 1 18410855468728652385", "15250474 111 18271230703569365159", "15256400 18 18409449146381365421", "15442244 35 18338800005073832464", "17492 89 18411419505562793199", "17834072 33 18411981373025511814", "17844677 252 18411989052458847977", "17857418 61 18410007736800608383", "1813 80 16877664551998882772", "200 152 18131070476081942435", "20645477 56 18334013878587736293", "20645477 70 18202006516925913286", "21065198 57 18410012139031005173", "21065199 12 18409449202073288113", "21267235 1 18410582807024898110", "21421861 104 17751351782246534618", "21859007 373 17605538960902217861", "23402539 116 18412539934197518701", "23559900 14 18411978078690578976", "239999 70 18202290195558554454", "3004659 81 18188494550029357982", "33824 294 18410009966526945042", "3421961 26 18339077082642497954", "3545911 37 18410857659188632952", "4073 2 18187652443669104570", "4214541 1 18410575089338055717", "5104073 3 18410013225979615235", "542803 24 17489593371987350577", "543358 83 18339083688080451762", "58051976 100 18410857680805855543", "59755656 215 18409169904930015222", "77779 3 18410292505900885193", "8272917 22 18412829075464265598", "9709674 26 18408609183885675059", "9981440 41 17469045917615533465", "9995097 60 18411698764129968772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 1344, 10, -2 }, { 306, 10, -2 }, { 65, 10, -2 }, { 414, 10, -2 }, { 66, 10, -2 }, { 1, 10, -2 }, { -33, 10, -2 }, { 56, 10, -2 }, { -142, 10, -2 }, { -7, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 15, 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 { 83474, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2316, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 124, 123, 113, 48, 28, 103, 98, 83, 120, 115, 18, 114, 90, 91, 74, 56, 3, 102, 39, 42, 46, 58, 109, 11, 30, 117, 75, 105, 5, 121, 31, 19, 88, 71, 55, 22, 54, 122, 106, 44, 101, 60, 112, 38, 34, 108, 25, 40, 57, 80, 4, 27, 81, 77, 2, 118, 13, 52, 67, 97, 47, 53, 32, 23, 82, 100, 104, 72, 89, 51, 59, 125, 94, 26, 79, 110, 21, 41, 107, 7, 76, 86, 12, 61, 16, 20, 64, 63, 96, 17, 49, 9, 36, 45, 99, 92, 37, 35, 10, 15, 95, 85, 73, 62, 24, 33, 43, 70, 87, 116, 84, 69, 8, 66, 29, 78, 50, 119, 65, 111, 93, 14, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.56", "23 0.28", "3 -0.56", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 64, 10, -1 } }, { 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 14 15 16 17 19 rings", "6 2 12 13 18 20 22 rings" } } }, count { heavy-atom 23, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }