PC-Compounds ::= { { id { id cid 5284569 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 8, 17, 16, 20, 22, 7, 13, 18, 6, 8, 9, 10, 7, 11, 23, 12, 24, 16, 25, 13, 26, 27, 14, 17, 15, 28, 29, 14, 30, 31, 32, 33, 19, 16, 34, 35, 20, 36, 37, 38, 21, 39, 21, 40, 41, 42, 43 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 16, bottom 5, below 25, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -15604, 10, -4 }, { -16024, 10, -4 }, { -379, 10, -2 }, { 32122, 10, -4 }, { 7515, 10, -4 }, { 18678, 10, -4 }, { 25371, 10, -4 }, { -287, 10, -3 }, { 13921, 10, -4 }, { -1913, 10, -4 }, { 13694, 10, -4 }, { 1529, 10, -3 }, { 23083, 10, -4 }, { 1294, 10, -4 }, { 6811, 10, -4 }, { -5128, 10, -4 }, { -14805, 10, -4 }, { 40952, 10, -4 }, { -9113, 10, -4 }, { -25193, 10, -4 }, { -22217, 10, -4 }, { -47965, 10, -4 }, { 26209, 10, -4 }, { 3322, 10, -3 }, { -93, 10, -4 }, { 19859, 10, -4 }, { 6299, 10, -4 }, { 22188, 10, -4 }, { 6757, 10, -4 }, { 14631, 10, -4 }, { 19025, 10, -4 }, { 16996, 10, -4 }, { 28969, 10, -4 }, { 13631, 10, -4 }, { 338, 10, -3 }, { 47162, 10, -4 }, { 35507, 10, -4 }, { 4785, 10, -3 }, { -7245, 10, -4 }, { -29735, 10, -4 }, { -57454, 10, -4 }, { -49144, 10, -4 }, { -46042, 10, -4 } }, y { { -10395, 10, -4 }, { -32458, 10, -4 }, { 6985, 10, -4 }, { 9116, 10, -4 }, { -6227, 10, -4 }, { -9528, 10, -4 }, { 3989, 10, -4 }, { -1709, 10, -3 }, { -145, 10, -4 }, { 3568, 10, -4 }, { -17866, 10, -4 }, { 13996, 10, -4 }, { 11802, 10, -4 }, { 13493, 10, -4 }, { -30513, 10, -4 }, { -27002, 10, -4 }, { 1041, 10, -4 }, { 20442, 10, -4 }, { 21801, 10, -4 }, { 9195, 10, -4 }, { 19755, 10, -4 }, { 16041, 10, -4 }, { -1575, 10, -3 }, { 1782, 10, -4 }, { -22908, 10, -4 }, { -7895, 10, -4 }, { 309, 10, -3 }, { -20625, 10, -4 }, { -12175, 10, -4 }, { 11365, 10, -4 }, { 24277, 10, -4 }, { 20722, 10, -4 }, { 14, 10, -1 }, { -36712, 10, -4 }, { -36451, 10, -4 }, { 22462, 10, -4 }, { 29625, 10, -4 }, { 1823, 10, -3 }, { 29786, 10, -4 }, { 26659, 10, -4 }, { 12856, 10, -4 }, { 15524, 10, -4 }, { 2625, 10, -3 } }, z { { 12439, 10, -4 }, { -3367, 10, -4 }, { 5141, 10, -4 }, { 4873, 10, -4 }, { 6656, 10, -4 }, { -3316, 10, -4 }, { -7298, 10, -4 }, { 9857, 10, -4 }, { 19318, 10, -4 }, { 618, 10, -4 }, { -15186, 10, -4 }, { -13973, 10, -4 }, { 16107, 10, -4 }, { -8438, 10, -4 }, { -10178, 10, -4 }, { -1588, 10, -4 }, { 4843, 10, -4 }, { 2298, 10, -4 }, { -12593, 10, -4 }, { 982, 10, -4 }, { -7753, 10, -4 }, { 557, 10, -4 }, { 1769, 10, -4 }, { -14657, 10, -4 }, { 18721, 10, -4 }, { 24352, 10, -4 }, { 26525, 10, -4 }, { -21545, 10, -4 }, { -21475, 10, -4 }, { -24616, 10, -4 }, { -13588, 10, -4 }, { 14175, 10, -4 }, { 25103, 10, -4 }, { -4263, 10, -4 }, { -18719, 10, -4 }, { 11099, 10, -4 }, { -115, 10, -4 }, { -5919, 10, -4 }, { -19725, 10, -4 }, { -11459, 10, -4 }, { 4991, 10, -4 }, { -10319, 10, -4 }, { 4022, 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 "0050A2D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 803546, 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 { 47721, 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 { "10165383 225 18343031003290774824", "104564 63 18052813934007539543", "10863032 1 17846494863516753782", "10871710 139 17469333985746553004", "10948715 1 18413669123453301724", "11578080 2 17914335925527019760", "12035758 1 18267578010314944794", "12423570 1 12759684745385036722", "12716301 132 18057307595391713330", "12778500 126 17412770323547514033", "13132413 78 15966795399723995048", "13140716 1 18335988566964102715", "13172582 1 18113620096751530089", "14142880 1 18050266361534863144", "144361 1 18190204397398572130", "14817 1 15834840660054353430", "15852999 172 18343584048896331642", "16945 1 17755317995085780994", "17357779 13 17555157413470999687", "20905425 154 17464812368340478450", "21524375 3 18335136462421039600", "22112679 90 17545612604680295698", "22149856 69 18265919990621546953", "22182313 1 18192739854280761355", "23388829 49 17255680218930983084", "23419403 2 17617149841955847754", "238 59 17977923723322930077", "2748010 2 18190767304518631211", "3060560 45 18264211309857702319", "34934 24 17895192267871139292", "427121 178 18342172254491431025", "4340502 62 18131631179904598577", "495365 180 18052514600989569029", "5845 1 15258012202699850114", "7364860 26 18051692148789785277", "81228 2 17905021987632820354", "84936 31 17700113418677831503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43016, 10, -2 }, { 532, 10, -2 }, { 323, 10, -2 }, { 148, 10, -2 }, { 362, 10, -2 }, { 248, 10, -2 }, { 2, 10, -1 }, { -442, 10, -2 }, { 71, 10, -2 }, { 1, 10, -2 }, { -102, 10, -2 }, { -67, 10, -2 }, { -5, 10, -2 }, { 72, 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 { 969156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2251, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.14", "12 0.14", "13 0.27", "14 -0.14", "15 0.06", "16 0.45", "17 0.08", "18 0.27", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 0.28", "3 -0.36", "39 0.15", "4 -0.81", "40 0.15", "5 0.14", "7 0.27", "8 0.34" } }, { 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 { 24, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 1 5 8 10 17 rings", "6 10 14 17 19 20 21 rings", "6 4 5 6 7 9 13 rings", "6 5 6 7 10 12 14 rings", "6 5 6 8 11 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }