PC-Compounds ::= { { id { id cid 439517 }, 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, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19 }, aid2 { 11, 12, 35, 12, 19, 36, 9, 25, 26, 7, 11, 27, 13, 28, 9, 10, 20, 21, 12, 22, 11, 23, 24, 15, 16, 17, 18, 19, 17, 29, 18, 30, 31, 32, 33, 34 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 8, bottom 12, below 22, 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 }, conformers { { x { { -9231, 10, -4 }, { -41893, 10, -4 }, { -49398, 10, -4 }, { 58745, 10, -4 }, { -53685, 10, -4 }, { -1899, 10, -4 }, { 10369, 10, -4 }, { -34093, 10, -4 }, { -47664, 10, -4 }, { -24235, 10, -4 }, { -11068, 10, -4 }, { -46356, 10, -4 }, { 21428, 10, -4 }, { 43545, 10, -4 }, { 19617, 10, -4 }, { 34421, 10, -4 }, { 30635, 10, -4 }, { 45439, 10, -4 }, { 55324, 10, -4 }, { -29811, 10, -4 }, { -35559, 10, -4 }, { -54468, 10, -4 }, { -28152, 10, -4 }, { -22181, 10, -4 }, { -63103, 10, -4 }, { -54733, 10, -4 }, { -3602, 10, -4 }, { 1167, 10, -3 }, { 9738, 10, -4 }, { 36043, 10, -4 }, { 29033, 10, -4 }, { 55448, 10, -4 }, { 6397, 10, -3 }, { 53136, 10, -4 }, { -41324, 10, -4 }, { 66429, 10, -4 } }, y { { 14205, 10, -4 }, { -24158, 10, -4 }, { -15938, 10, -4 }, { -18833, 10, -4 }, { 8634, 10, -4 }, { 1405, 10, -3 }, { 19018, 10, -4 }, { 4387, 10, -4 }, { -801, 10, -4 }, { 6542, 10, -4 }, { 11973, 10, -4 }, { -1417, 10, -3 }, { 10432, 10, -4 }, { -6734, 10, -4 }, { -345, 10, -3 }, { 15637, 10, -4 }, { -12003, 10, -4 }, { 7086, 10, -4 }, { -15877, 10, -4 }, { -2715, 10, -4 }, { 13803, 10, -4 }, { -2092, 10, -4 }, { 13719, 10, -4 }, { -2876, 10, -4 }, { 5546, 10, -4 }, { 17731, 10, -4 }, { 12351, 10, -4 }, { 29035, 10, -4 }, { -7973, 10, -4 }, { 26388, 10, -4 }, { -22752, 10, -4 }, { 11312, 10, -4 }, { -11285, 10, -4 }, { -25251, 10, -4 }, { -3271, 10, -3 }, { -24788, 10, -4 } }, z { { -15467, 10, -4 }, { -6021, 10, -4 }, { 13747, 10, -4 }, { -11106, 10, -4 }, { 441, 10, -3 }, { 6589, 10, -4 }, { 327, 10, -3 }, { -9876, 10, -4 }, { -5006, 10, -4 }, { 1622, 10, -4 }, { -352, 10, -3 }, { 2006, 10, -4 }, { 3045, 10, -4 }, { 2613, 10, -4 }, { 315, 10, -3 }, { 2722, 10, -4 }, { 2935, 10, -4 }, { 2506, 10, -4 }, { 238, 10, -3 }, { -17068, 10, -4 }, { -15332, 10, -4 }, { -13498, 10, -4 }, { 8918, 10, -4 }, { 6835, 10, -4 }, { 6797, 10, -4 }, { -69, 10, -4 }, { 16442, 10, -4 }, { 3848, 10, -4 }, { 3341, 10, -4 }, { 2632, 10, -4 }, { 299, 10, -3 }, { 2237, 10, -4 }, { 7299, 10, -4 }, { 7613, 10, -4 }, { -1248, 10, -4 }, { -10855, 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 "0006B4DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427918, 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 { 57457, 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 { "11089746 13 8935008062020391752", "11128504 68 16008753510885562796", "12596602 18 16630519682835405643", "13103583 49 17632025233947519419", "13167823 11 18410289237699876305", "13402501 40 18407761438866793027", "13955234 65 18200024187887936016", "14123256 34 18341341019785874366", "14178000 29 18113335353415678861", "14251732 14 16371016234271489579", "14251751 18 18334295357463866582", "14341114 176 18413110567357224633", "14350574 20 18409730626159263660", "14455015 7 18411982459557285696", "14576447 43 18262798463644658746", "15188451 53 15482087480410759893", "15196674 1 18411133671019567219", "15537594 2 18201718513392957222", "15880784 105 18343302599889813691", "17844677 252 18412547626036208785", "17870717 6 17676483948088490999", "193927 3 18201442441669740340", "19784866 240 18341336604401088980", "20157964 124 8718833093330508433", "20281475 54 18410571825152640685", "20374829 77 18114174229289852833", "20621476 21 17968108563785310411", "20621476 51 17630312272014937799", "20645477 70 18409164416236117352", "21267235 1 18342179925925312190", "21713013 43 18187075123034666148", "22950370 63 18411419531173951741", "23402539 116 16805594863333256549", "23559900 14 18338788013958185089", "239999 70 18410009940778006418", "26918003 58 18273210889856297209", "2767999 5 7997962471187258718", "2871803 45 18113611283589070962", "3004659 81 18261108560979181112", "314194 84 18131061658482513268", "3268164 11 16081355337678546181", "351380 3 18342732992705480270", "4214541 1 18410289182082053441", "465052 167 18273216425615266549", "5104073 3 18201712904503603928", "59682541 35 18200859731431718394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35259, 10, -2 }, { 1462, 10, -2 }, { 218, 10, -2 }, { 97, 10, -2 }, { 194, 10, -2 }, { 61, 10, -2 }, { -14, 10, -2 }, { 842, 10, -2 }, { 6, 10, -2 }, { -19, 10, -2 }, { -6, 10, -2 }, { 46, 10, -2 }, { 7, 10, -2 }, { 94, 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 { 718391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2023, 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, 43, 52, 69, 81, 33, 70, 12, 44, 102, 110, 95, 83, 37, 101, 100, 73, 85, 32, 45, 71, 30, 87, 80, 28, 66, 18, 75, 64, 99, 11, 4, 19, 20, 88, 41, 42, 76, 92, 5, 79, 105, 40, 55, 103, 53, 94, 16, 24, 10, 39, 104, 77, 107, 8, 108, 93, 56, 54, 13, 68, 65, 90, 14, 97, 29, 21, 82, 17, 15, 22, 27, 74, 78, 84, 46, 98, 91, 49, 34, 25, 60, 106, 23, 86, 72, 67, 31, 89, 109, 58, 38, 2, 26, 57, 36, 63, 96, 3, 51, 6, 7, 47, 50, 48, 59, 9, 61, 35, 62 } } } } }, 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 0.06", "11 0.57", "12 0.66", "13 0.1", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.65", "25 0.36", "26 0.36", "27 0.37", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.5", "36 0.4", "4 -0.68", "5 -0.99", "6 -0.41", "7 -0.52", "9 0.33" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "3 2 3 12 anion", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }