PC-Compounds ::= { { id { id cid 68205920 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24 }, aid2 { 12, 24, 14, 23, 38, 23, 8, 8, 9, 14, 25, 17, 12, 15, 11, 14, 19, 17, 23, 16, 16, 18, 22, 18, 26, 27, 20, 28, 21, 29, 21, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 29996, 10, -4 }, { 1031, 10, -4 }, { -12624, 10, -4 }, { -28479, 10, -4 }, { -54893, 10, -4 }, { -49081, 10, -4 }, { 10879, 10, -4 }, { -47198, 10, -4 }, { 2443, 10, -3 }, { -1276, 10, -3 }, { -23635, 10, -4 }, { 33723, 10, -4 }, { 5105, 10, -3 }, { 223, 10, -4 }, { 28448, 10, -4 }, { 47032, 10, -4 }, { -35926, 10, -4 }, { 41757, 10, -4 }, { -14176, 10, -4 }, { -37343, 10, -4 }, { -26467, 10, -4 }, { 65277, 10, -4 }, { -2209, 10, -3 }, { 30825, 10, -4 }, { 8748, 10, -4 }, { 21916, 10, -4 }, { 54242, 10, -4 }, { 44785, 10, -4 }, { -5822, 10, -4 }, { -4686, 10, -3 }, { -27573, 10, -4 }, { 7099, 10, -3 }, { 69876, 10, -4 }, { 66076, 10, -4 }, { 41217, 10, -4 }, { 24628, 10, -4 }, { 27145, 10, -4 }, { -11613, 10, -4 } }, y { { 19022, 10, -4 }, { -12677, 10, -4 }, { -16665, 10, -4 }, { -25519, 10, -4 }, { -863, 10, -3 }, { -819, 10, -4 }, { 4276, 10, -4 }, { -2002, 10, -4 }, { 216, 10, -4 }, { 4414, 10, -4 }, { -2109, 10, -4 }, { 7673, 10, -4 }, { -8044, 10, -4 }, { -2082, 10, -4 }, { -11371, 10, -4 }, { 3543, 10, -4 }, { 4402, 10, -4 }, { -155, 10, -2 }, { 17447, 10, -4 }, { 17435, 10, -4 }, { 23957, 10, -4 }, { -12463, 10, -4 }, { -15768, 10, -4 }, { 31267, 10, -4 }, { 1282, 10, -3 }, { -17661, 10, -4 }, { 9394, 10, -4 }, { -24527, 10, -4 }, { 22661, 10, -4 }, { 22641, 10, -4 }, { 341, 10, -2 }, { -7937, 10, -4 }, { -9592, 10, -4 }, { -2336, 10, -3 }, { 33413, 10, -4 }, { 30888, 10, -4 }, { 39312, 10, -4 }, { -25854, 10, -4 } }, z { { 12959, 10, -4 }, { -14467, 10, -4 }, { 13685, 10, -4 }, { 13, 10, -4 }, { -1407, 10, -4 }, { 18268, 10, -4 }, { -1574, 10, -4 }, { 5936, 10, -4 }, { -863, 10, -4 }, { -6793, 10, -4 }, { -982, 10, -4 }, { 6391, 10, -4 }, { 352, 10, -4 }, { -8071, 10, -4 }, { -751, 10, -3 }, { 6999, 10, -4 }, { 64, 10, -4 }, { -6903, 10, -4 }, { -11558, 10, -4 }, { -4702, 10, -4 }, { -10513, 10, -4 }, { 997, 10, -4 }, { 3979, 10, -4 }, { 57, 10, -2 }, { 3534, 10, -4 }, { -13378, 10, -4 }, { 12658, 10, -4 }, { -12145, 10, -4 }, { -16166, 10, -4 }, { -3963, 10, -4 }, { -14234, 10, -4 }, { -7168, 10, -4 }, { 10515, 10, -4 }, { 217, 10, -4 }, { 3015, 10, -4 }, { -3316, 10, -4 }, { 12126, 10, -4 }, { 16969, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410BD6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 974394, 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 { 55964, 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 18339348743966843968", "10366900 7 18187365424190190906", "11045977 3 18409163307638851709", "11315181 36 17095531677431137564", "11370993 144 18272661116682990769", "11405975 8 18342739649946948298", "11545043 162 18187363194833353100", "11552529 35 17844806082460836823", "12166972 35 17132108057263738986", "12236239 1 16225771791972073814", "12403259 415 18410570660936928693", "12507560 40 18411414020999923420", "12553582 1 16370717171314063166", "12596602 18 16153720850542932158", "12633257 1 18343311369954426363", "13004483 165 17840006769993177863", "13402501 40 18411135801629158348", "13583140 156 18337943494042303150", "14341114 176 18410856564504813464", "14866123 147 16830099391809716834", "15042514 8 18115595975630390027", "15238133 3 17059789857004899824", "17349148 13 15769771351764227222", "17804303 29 18335139765335565580", "17844677 252 18408608041640580708", "1813 80 16950841504650595053", "18222031 100 17240761813241963069", "21033648 29 18271508819828538896", "21065198 57 18411978074733215108", "21279426 13 18049724023255946790", "21792961 116 18340495461733378366", "22122407 14 16773528745344833563", "2297311 6 18260838059596536692", "23402539 116 18408317792367087263", "23559900 14 18335134327954486900", "2838139 119 16199871653567273409", "350125 39 18411983606888625324", "4214541 1 18410009910043354836", "5104073 3 18271243936352476746", "5265222 85 18187661202062586438", "542803 24 15195560200256527372", "5924683 9 18200869690543570631", "7495541 125 18408604751922179996", "9709674 26 18338229466039624316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44873, 10, -2 }, { 1253, 10, -2 }, { 251, 10, -2 }, { 118, 10, -2 }, { 598, 10, -2 }, { 12, 10, -1 }, { 15, 10, -2 }, { -265, 10, -2 }, { 24, 10, -1 }, { 3, 10, -2 }, { 8, 10, -2 }, { -47, 10, -2 }, { 8, 10, -2 }, { 177, 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 { 968401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2466, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 8, 19, 2, 18, 4, 10, 15, 17, 13, 9, 6, 14, 16, 3, 12, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.09", "11 0.09", "12 0.08", "13 -0.14", "14 0.54", "15 -0.15", "16 -0.15", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 0.63", "24 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "38 0.5", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { 6, 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 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 23 anion", "6 10 11 17 19 20 21 rings", "6 9 12 13 15 16 18 rings" } } }, count { heavy-atom 24, 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 } } }