PC-Compounds ::= { { id { id cid 44225863 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 6, 4, 6, 7, 5, 9, 9, 11, 6, 8, 13, 21, 22, 10, 23, 24, 12, 16, 17, 14, 25, 15, 26, 27, 28, 29, 15, 30, 31, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, order { double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -6643, 10, -4 }, { 13952, 10, -4 }, { 4801, 10, -4 }, { 22246, 10, -4 }, { -2742, 10, -4 }, { 1365, 10, -4 }, { 18668, 10, -4 }, { -16303, 10, -4 }, { 17415, 10, -4 }, { -27087, 10, -4 }, { 35012, 10, -4 }, { 25366, 10, -4 }, { 28762, 10, -4 }, { 42834, 10, -4 }, { 38017, 10, -4 }, { -36923, 10, -4 }, { -27291, 10, -4 }, { -46961, 10, -4 }, { -37327, 10, -4 }, { -47162, 10, -4 }, { 22697, 10, -4 }, { 10156, 10, -4 }, { -17613, 10, -4 }, { -16834, 10, -4 }, { 39225, 10, -4 }, { 21691, 10, -4 }, { 24307, 10, -4 }, { 37694, 10, -4 }, { 31991, 10, -4 }, { 52677, 10, -4 }, { 4408, 10, -3 }, { -36893, 10, -4 }, { -19762, 10, -4 }, { -54618, 10, -4 }, { -37497, 10, -4 }, { -54979, 10, -4 } }, y { { 21294, 10, -4 }, { 12287, 10, -4 }, { -11505, 10, -4 }, { 722, 10, -4 }, { -1017, 10, -4 }, { 12042, 10, -4 }, { 24553, 10, -4 }, { -1569, 10, -4 }, { -10903, 10, -4 }, { -2677, 10, -4 }, { 573, 10, -4 }, { -22453, 10, -4 }, { 31744, 10, -4 }, { -10987, 10, -4 }, { -22505, 10, -4 }, { 7172, 10, -4 }, { -13563, 10, -4 }, { 6136, 10, -4 }, { -14598, 10, -4 }, { -4749, 10, -4 }, { 22341, 10, -4 }, { 31258, 10, -4 }, { 7274, 10, -4 }, { -10261, 10, -4 }, { 9204, 10, -4 }, { -3152, 10, -3 }, { 34425, 10, -4 }, { 25818, 10, -4 }, { 41002, 10, -4 }, { -10986, 10, -4 }, { -3151, 10, -3 }, { 15711, 10, -4 }, { -21372, 10, -4 }, { 13805, 10, -4 }, { -23083, 10, -4 }, { -5558, 10, -4 } }, z { { 42, 10, -2 }, { -229, 10, -3 }, { 9965, 10, -4 }, { -2226, 10, -4 }, { 9916, 10, -4 }, { 3615, 10, -4 }, { -8602, 10, -4 }, { 1638, 10, -3 }, { 3929, 10, -4 }, { 6035, 10, -4 }, { -8076, 10, -4 }, { 4144, 10, -4 }, { 105, 10, -4 }, { -7796, 10, -4 }, { -1688, 10, -4 }, { 5123, 10, -4 }, { -2684, 10, -4 }, { -4507, 10, -4 }, { -12316, 10, -4 }, { -13226, 10, -4 }, { -18546, 10, -4 }, { -10278, 10, -4 }, { 22723, 10, -4 }, { 23052, 10, -4 }, { -13124, 10, -4 }, { 8896, 10, -4 }, { 975, 10, -3 }, { 2219, 10, -4 }, { -4766, 10, -4 }, { -12391, 10, -4 }, { -1467, 10, -4 }, { 11845, 10, -4 }, { -2063, 10, -4 }, { -5218, 10, -4 }, { -19094, 10, -4 }, { -20722, 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 "02A2D54700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 548357, 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 { 25401, 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 { "10062212 137 18060419106230117687", "10498660 4 15502365717464025455", "10756046 5 18268988863958243247", "11578080 2 17845072035299425801", "12553582 1 18337686208622414946", "12730499 353 17748829622826342699", "12892183 10 9295290568990441087", "13134695 92 18333736788804244574", "13944108 23 16455981777372672477", "14115302 16 17846776304482106427", "14250199 8 18335425681340024049", "14252887 29 11959737070340518246", "14576447 43 18342735243020696407", "15210252 30 16443066062718552772", "167882 2 18263085582076852260", "16945 1 18263383489423851162", "17357779 13 17968099685618073004", "17818456 19 17844258328239054169", "1798214 20 18343016675179557439", "18186145 218 17603585244481671411", "19862831 5 18187647977045521675", "200 152 18411140190896071098", "20626108 58 17774990324102072751", "20645477 70 18409169947489193839", "21029758 11 18336837407468585944", "21634736 98 18412263947413519517", "221357 26 18187920643608772061", "221490 88 18263935491031355435", "22182313 1 17898586516079105362", "22393880 68 18198631114606616156", "22854114 59 10735869565151172339", "23402539 116 18338517426744480186", "23419403 2 15073905822849122890", "23557571 272 14979411546810259352", "23559900 14 18060128838911682754", "23566358 2 18051987109974874662", "23598291 2 18201446891176932465", "25 1 17603867767420132395", "2748010 2 17758143735985246210", "2838139 119 15214451004424172334", "3004659 81 18130783456455673975", "3009799 131 18114176415844957214", "3082319 5 18341611559843979351", "46194498 28 18113893905617520839", "5161694 15 17676490544720531175", "5281201 14 18259987106495436791", "543358 83 18410015407533012780", "59027123 10 18411697695221221469", "633830 44 18040712593590144721", "7364860 26 18411705408940494856", "7471813 234 18273214171074362784", "7615 1 17917446323082353297", "84936 182 18127977605608065144", "9709674 26 18262520411208217827", "9971528 1 18411976936725143834", "9981440 41 17762051438575405728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 906, 10, -2 }, { 272, 10, -2 }, { 119, 10, -2 }, { 561, 10, -2 }, { 148, 10, -2 }, { -5, 10, -2 }, { -246, 10, -2 }, { 348, 10, -2 }, { -324, 10, -2 }, { 23, 10, -2 }, { 73, 10, -2 }, { -16, 10, -2 }, { -68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 860787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2146, 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, 21, 20, 11, 18, 7, 15, 4, 6, 16, 9, 19, 10, 14, 12, 8, 17, 2, 13, 5, 3 } } } } }, 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 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "25 0.15", "26 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.12", "5 0.39", "6 0.63", "7 0.3", "8 0.2", "9 0.18" } }, { 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 { 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 { "5", "1 1 acceptor", "1 3 acceptor", "6 10 16 17 18 19 20 rings", "6 2 3 4 5 6 9 rings", "6 4 9 11 12 14 15 rings" } } }, count { heavy-atom 20, 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 2 } } }