PC-Compounds ::= { { id { id cid 3035672 }, 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, 46, 47, 48, 49 }, element { n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 5, 6, 7, 3, 4, 8, 23, 5, 24, 25, 6, 26, 27, 28, 29, 30, 31, 9, 32, 33, 11, 12, 10, 34, 35, 13, 36, 37, 14, 38, 15, 39, 16, 40, 41, 17, 42, 17, 43, 18, 19, 44, 20, 45, 21, 46, 22, 47, 22, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 7035, 10, -4 }, { 35177, 10, -4 }, { 25449, 10, -4 }, { 30374, 10, -4 }, { 11045, 10, -4 }, { 15792, 10, -4 }, { -6919, 10, -4 }, { 49489, 10, -4 }, { -16103, 10, -4 }, { -30773, 10, -4 }, { 57785, 10, -4 }, { 54315, 10, -4 }, { -40015, 10, -4 }, { 70951, 10, -4 }, { 67481, 10, -4 }, { -54518, 10, -4 }, { 758, 10, -2 }, { -60435, 10, -4 }, { -6172, 10, -3 }, { -73858, 10, -4 }, { -75142, 10, -4 }, { -8121, 10, -3 }, { 34867, 10, -4 }, { 28246, 10, -4 }, { 26092, 10, -4 }, { 30836, 10, -4 }, { 36695, 10, -4 }, { 5089, 10, -4 }, { 9997, 10, -4 }, { 15029, 10, -4 }, { 12724, 10, -4 }, { -8379, 10, -4 }, { -9737, 10, -4 }, { -14072, 10, -4 }, { -14744, 10, -4 }, { -32166, 10, -4 }, { -33433, 10, -4 }, { 54121, 10, -4 }, { 4818, 10, -3 }, { -37493, 10, -4 }, { -38441, 10, -4 }, { 77425, 10, -4 }, { 71243, 10, -4 }, { 86046, 10, -4 }, { -54789, 10, -4 }, { -5708, 10, -3 }, { -78582, 10, -4 }, { -80866, 10, -4 }, { -9166, 10, -3 } }, y { { 6659, 10, -4 }, { -11, 10, -2 }, { -8491, 10, -4 }, { 13337, 10, -4 }, { -7388, 10, -4 }, { 13661, 10, -4 }, { 7543, 10, -4 }, { -1722, 10, -4 }, { 123, 10, -3 }, { 2129, 10, -4 }, { -12186, 10, -4 }, { 8175, 10, -4 }, { -387, 10, -3 }, { -12757, 10, -4 }, { 7604, 10, -4 }, { -2716, 10, -4 }, { -2861, 10, -4 }, { -12929, 10, -4 }, { 8539, 10, -4 }, { -11865, 10, -4 }, { 9605, 10, -4 }, { -598, 10, -4 }, { -6032, 10, -4 }, { -19075, 10, -4 }, { -4375, 10, -4 }, { 19246, 10, -4 }, { 18404, 10, -4 }, { -12582, 10, -4 }, { -12883, 10, -4 }, { 924, 10, -3 }, { 24159, 10, -4 }, { 2682, 10, -4 }, { 18084, 10, -4 }, { -9419, 10, -4 }, { 62, 10, -2 }, { -3089, 10, -4 }, { 12637, 10, -4 }, { -19969, 10, -4 }, { 16341, 10, -4 }, { -14419, 10, -4 }, { 1137, 10, -4 }, { -2091, 10, -3 }, { 15268, 10, -4 }, { -3314, 10, -4 }, { -21734, 10, -4 }, { 16546, 10, -4 }, { -19805, 10, -4 }, { 18381, 10, -4 }, { 234, 10, -4 } }, z { { 3554, 10, -4 }, { 6237, 10, -4 }, { -3083, 10, -4 }, { 8397, 10, -4 }, { 1986, 10, -4 }, { 13051, 10, -4 }, { 7859, 10, -4 }, { 1264, 10, -4 }, { -259, 10, -3 }, { 1673, 10, -4 }, { 5253, 10, -4 }, { -7279, 10, -4 }, { -8945, 10, -4 }, { 683, 10, -4 }, { -11851, 10, -4 }, { -5002, 10, -4 }, { -7869, 10, -4 }, { 2283, 10, -4 }, { -8723, 10, -4 }, { 5928, 10, -4 }, { -5077, 10, -4 }, { 2249, 10, -4 }, { 16064, 10, -4 }, { -3823, 10, -4 }, { -13248, 10, -4 }, { -817, 10, -4 }, { 15794, 10, -4 }, { -5557, 10, -4 }, { 11433, 10, -4 }, { 23073, 10, -4 }, { 13894, 10, -4 }, { 17594, 10, -4 }, { 9033, 10, -4 }, { -4007, 10, -4 }, { -12276, 10, -4 }, { 11227, 10, -4 }, { 3398, 10, -4 }, { 11893, 10, -4 }, { -109, 10, -2 }, { -10627, 10, -4 }, { -18587, 10, -4 }, { 3773, 10, -4 }, { -18565, 10, -4 }, { -11443, 10, -4 }, { 5213, 10, -4 }, { -14411, 10, -4 }, { 11636, 10, -4 }, { -7937, 10, -4 }, { 5089, 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 "002E521800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 466042, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10 15 9151170956612817672", "10066227 49 18262799558545568154", "10162869 55 11170201994783293715", "10299344 5 18334576841304753143", "10319688 140 16342874118289860318", "11315181 36 17313104156082003581", "11524674 6 17418372519774270327", "11638347 137 12031794664616206716", "11719270 70 18272086072239580470", "11724838 91 11314313853705879793", "12082328 90 18040995129576667639", "12166972 35 18260268568134357517", "12592606 108 17632290207812911663", "13533116 47 15357964634858449928", "13673619 4 17846777403577451633", "13685833 64 17775566442451460840", "13835254 42 14418396747409031350", "13885169 127 18411418380623804977", "14123256 10 18411700985060493078", "14251752 14 18413386523385089629", "14251764 18 17846501417663221257", "14251764 46 17847061082357038094", "14347424 109 14476954597995043146", "14933364 13 18186237334055736101", "15183329 4 17918274246900763375", "15461852 350 12035738617536458729", "1577012 14 15140949631285639789", "15849732 13 17458064876018903407", "17093844 174 12967129420262968855", "18006028 8 16487254369987096377", "18365409 1 15647631058641995306", "20157964 124 17313105250940006806", "20281389 69 9583516516677631002", "21095086 128 18187081772124139835", "21150785 3 17240483610819380520", "21267235 1 18060140941997855192", "21792961 116 18271239417888436924", "220451 1 17240473711600213291", "22224240 67 11314030183932399800", "22956985 138 17484816913943033630", "23035841 295 17704070707223838359", "23081809 10 14996548578650071513", "232437 2 18410856578122938307", "23516275 137 18115601322648845067", "23559900 14 17987506177781382361", "246663 6 17918278645179480662", "249057 3 17632292402087402087", "28498 318 17632578227649816181", "29717793 49 16558751238706653216", "3004659 81 18412539924864032497", "3178227 256 18130791178385008858", "335352 9 17989202668039968215", "34797466 226 17167864166956876790", "4073 2 17676492786583112859", "4098825 35 17895751794719437749", "4107672 100 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release "2012.01.18" }, value fval { 2501, 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, 50, 7, 36, 15, 22, 69, 64, 34, 9, 32, 25, 33, 6, 14, 74, 67, 44, 72, 43, 68, 10, 66, 2, 59, 79, 51, 65, 63, 31, 47, 3, 70, 48, 26, 28, 77, 55, 53, 58, 20, 54, 62, 24, 40, 75, 8, 80, 76, 61, 60, 12, 16, 41, 38, 56, 39, 27, 45, 5, 37, 49, 52, 57, 11, 19, 17, 46, 35, 73, 29, 30, 18, 23, 13, 71, 21, 78, 42, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.81", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.14", "20 -0.15", "21 -0.15", "22 -0.15", "38 0.15", "39 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "6 0.27", "7 0.27", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72, 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 { "4", "1 1 cation", "6 1 2 3 4 5 6 rings", "6 16 18 19 20 21 22 rings", "6 8 11 12 14 15 17 rings" } } }, count { heavy-atom 22, 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 } } }