PC-Compounds ::= { { id { id cid 47112343 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 6, 9, 8, 9, 10, 19, 7, 9, 20, 7, 11, 12, 10, 13, 14, 15, 21, 16, 22, 18, 23, 17, 24, 16, 25, 26, 18, 20, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, double, triple, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 24313, 10, -4 }, { -1061, 10, -4 }, { -7682, 10, -4 }, { 11937, 10, -4 }, { -58858, 10, -4 }, { 33286, 10, -4 }, { 24954, 10, -4 }, { -12977, 10, -4 }, { 105, 10, -2 }, { -16129, 10, -4 }, { 4673, 10, -3 }, { 30292, 10, -4 }, { -2172, 10, -3 }, { -28024, 10, -4 }, { 51761, 10, -4 }, { 43667, 10, -4 }, { -36768, 10, -4 }, { -33617, 10, -4 }, { -11649, 10, -4 }, { -48958, 10, -4 }, { 53108, 10, -4 }, { 24057, 10, -4 }, { -19313, 10, -4 }, { -3099, 10, -3 }, { 62141, 10, -4 }, { 47755, 10, -4 }, { -40331, 10, -4 }, { -3766, 10, -4 }, { -20862, 10, -4 }, { -12315, 10, -4 } }, y { { -19023, 10, -4 }, { -18905, 10, -4 }, { -1237, 10, -4 }, { -56, 10, -3 }, { 16501, 10, -4 }, { -4925, 10, -4 }, { 3864, 10, -4 }, { -11538, 10, -4 }, { -12404, 10, -4 }, { -2766, 10, -4 }, { -1864, 10, -4 }, { 16144, 10, -4 }, { -13035, 10, -4 }, { 4509, 10, -4 }, { 10353, 10, -4 }, { 19256, 10, -4 }, { 301, 10, -3 }, { -5762, 10, -4 }, { 7927, 10, -4 }, { 10454, 10, -4 }, { -8766, 10, -4 }, { 23172, 10, -4 }, { -19853, 10, -4 }, { 11467, 10, -4 }, { 12918, 10, -4 }, { 28713, 10, -4 }, { -704, 10, -3 }, { 789, 10, -3 }, { 4704, 10, -4 }, { 1817, 10, -3 } }, z { { 5799, 10, -4 }, { -2167, 10, -4 }, { 18512, 10, -4 }, { -7285, 10, -4 }, { -3926, 10, -4 }, { 1551, 10, -4 }, { -5436, 10, -4 }, { -2445, 10, -4 }, { -1815, 10, -4 }, { 7933, 10, -4 }, { 4209, 10, -4 }, { -991, 10, -3 }, { -13209, 10, -4 }, { 7544, 10, -4 }, { -328, 10, -4 }, { -7298, 10, -4 }, { -3219, 10, -4 }, { -13597, 10, -4 }, { 28697, 10, -4 }, { -3609, 10, -4 }, { 9645, 10, -4 }, { -15363, 10, -4 }, { -21319, 10, -4 }, { 15331, 10, -4 }, { 1624, 10, -4 }, { -1075, 10, -3 }, { -22054, 10, -4 }, { 36298, 10, -4 }, { 33668, 10, -4 }, { 24875, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CEE09700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 58052, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25443, 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 { "10498660 4 17274823583900910578", "11089746 13 18341324578946315028", "11640471 11 18342748407295561298", "12236239 1 18272082790462079479", "12293681 160 17632295670499758843", "12403259 327 16226048911851991872", "12596602 18 11963394033119186980", "12633257 1 15574720234811226797", "12788726 201 17060061385322448273", "12839892 36 13406802099554887369", "13544653 18 12319456618988926535", "13551218 46 12613022877615027632", "14576447 43 10663826286824655212", "15188451 53 14996579438269558329", "15295992 7 17385730230825776072", "15342168 16 18259990396007823711", "16752209 62 17131554934079478843", "17959699 21 18342736325368129689", "1813 80 17908993102207015654", "192875 21 18202567272072035504", "19862831 5 17989491839766955982", "20157964 124 18334573495730893135", "20511986 3 18200013119361015956", "20642791 239 17988641938927862073", "20715895 44 18122900924531705069", "20871999 31 16415483727357204553", "21475661 188 17241037700751513573", "21618674 57 17095517392586468168", "21637258 2 10087634867303734125", "21713013 43 13182753506591774304", "22079108 93 17313108549274410729", "23402539 116 17203602705553587438", "23557571 272 15195286400091164498", "23559900 14 16988561308220570502", "2838139 119 18261101951109506805", "2871803 45 13542466453511257020", "3268164 11 16415488133593002960", "3472631 163 18272651264065255701", "351380 180 18040434382234801621", "351380 3 8286199452682342373", "4028521 119 17632581564844575744", "465052 167 10737584782374816161", "474 4 18335421253070577282", "5104073 3 17895466051041036000", "57724786 102 17531253902314159316", "58807428 26 14562530665641878185", "633830 44 18334858363869242894", "7970288 3 9871205920524846988", "8272917 22 18334574603801274614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39374, 10, -2 }, { 109, 10, -1 }, { 184, 10, -2 }, { 158, 10, -2 }, { 149, 10, -2 }, { 5, 10, -2 }, { 122, 10, -2 }, { -637, 10, -2 }, { -223, 10, -2 }, { -75, 10, -2 }, { -3, 10, -1 }, { 1, 10, 0 }, { -24, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 854111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 14, 27, 20, 8, 9, 7, 25, 21, 23, 24, 18, 22, 17, 1, 13, 4, 26, 16, 12, 15, 28, 5, 6, 10, 11, 2, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.07", "18 -0.15", "19 0.28", "2 -0.15", "20 0.48", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "4 -0.57", "5 -0.56", "6 0.04", "7 0.23", "8 0.08", "9 0.44" } }, { 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 3 acceptor", "1 5 acceptor", "5 1 4 6 7 9 rings", "6 6 7 11 12 15 16 rings", "6 8 10 13 14 17 18 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 1 } } }