PC-Compounds ::= { { id { id cid 289794 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 15, 3, 26, 15, 25, 5, 6, 9, 7, 8, 10, 11, 15, 16, 17, 12, 18, 13, 19, 12, 20, 14, 21, 22, 14, 23, 24 }, order { double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -22549, 10, -4 }, { -4678, 10, -3 }, { -37102, 10, -4 }, { 8499, 10, -4 }, { -201, 10, -3 }, { 20895, 10, -4 }, { -15377, 10, -4 }, { -321, 10, -4 }, { 6978, 10, -4 }, { 22416, 10, -4 }, { 31405, 10, -4 }, { 11869, 10, -4 }, { 17527, 10, -4 }, { 29717, 10, -4 }, { -2517, 10, -3 }, { -19947, 10, -4 }, { -14586, 10, -4 }, { -8434, 10, -4 }, { -233, 10, -3 }, { 31856, 10, -4 }, { 4102, 10, -3 }, { 13175, 10, -4 }, { 16214, 10, -4 }, { 37922, 10, -4 }, { -39094, 10, -4 }, { -51947, 10, -4 } }, y { { -1131, 10, -4 }, { 8447, 10, -4 }, { 5192, 10, -4 }, { 1503, 10, -4 }, { -7446, 10, -4 }, { -3529, 10, -4 }, { -2796, 10, -4 }, { -21159, 10, -4 }, { 15335, 10, -4 }, { -17361, 10, -4 }, { 5421, 10, -4 }, { -26107, 10, -4 }, { 24081, 10, -4 }, { 19134, 10, -4 }, { 416, 10, -4 }, { -10747, 10, -4 }, { 5681, 10, -4 }, { -28124, 10, -4 }, { 198, 10, -2 }, { -2145, 10, -3 }, { 1777, 10, -4 }, { -36783, 10, -4 }, { 34763, 10, -4 }, { 2595, 10, -3 }, { 7711, 10, -4 }, { 211, 10, -4 } }, z { { 12774, 10, -4 }, { 5587, 10, -4 }, { -4008, 10, -4 }, { -2802, 10, -4 }, { -539, 10, -3 }, { 1815, 10, -4 }, { -10286, 10, -4 }, { -3455, 10, -4 }, { -4696, 10, -4 }, { 3709, 10, -4 }, { 4403, 10, -4 }, { 1086, 10, -4 }, { -2075, 10, -4 }, { 2465, 10, -4 }, { 872, 10, -4 }, { -16352, 10, -4 }, { -17171, 10, -4 }, { -5412, 10, -4 }, { -8056, 10, -4 }, { 7253, 10, -4 }, { 7961, 10, -4 }, { 2601, 10, -4 }, { -3542, 10, -4 }, { 4513, 10, -4 }, { -13621, 10, -4 }, { 5677, 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 "00046C0200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 425938, 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 { 20324, 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 { "10465860 228 18341898467590504441", "10967382 1 18410287000011346172", "10980938 120 18409725157895704149", "11471102 20 18409441458152327533", "11471102 22 18261395524560144738", "11640471 11 17846504720709486225", "12202030 40 14131265951477640096", "12346645 6 18411980239169911550", "12491281 212 18047468113200542576", "13140716 1 18264759025778227178", "14790565 3 18408893949287752804", "15309172 13 18335979882307815980", "15501101 241 18187082806472481463", "15775835 57 18130506422216710281", "15906896 17 17840302547168370334", "16945 1 18336814360505095182", "18186145 218 18342454854707251813", "19049666 15 17679010509512726549", "193761 8 17762046650081878764", "20157964 124 18339073797356474653", "20510252 161 17404017523204311544", "20559304 39 18340771425053484553", "20871998 22 17981323391933480518", "21041028 32 18049998896804502594", "21524375 3 18199185268403581493", "21639500 275 18338779179014648509", "22854114 111 18411699885374908837", "2334 1 17904191882587681796", "23557571 272 14045443588720037357", "23558518 356 17974847586405224486", "25 1 18410009974752571052", "2748010 2 18192427687631089094", "276578 36 18341898519071992288", "305870 269 18410572937285016948", "3060560 45 18201722799623106366", "474 4 18411698815917626137", "63268167 104 18341888601981904360", "6333272 397 18339079414461333107", "7364860 26 18342459196987876598", "77492 1 17774707710922001551", "81228 2 17254832495523769038", "8272917 22 18340492171033697973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 565, 10, -2 }, { 256, 10, -2 }, { 86, 10, -2 }, { 632, 10, -2 }, { 65, 10, -2 }, { 3, 10, -2 }, { -286, 10, -2 }, { 131, 10, -2 }, { -194, 10, -2 }, { -5, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { -26, 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 { 631865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1603, 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 { 2, 5, 9, 11, 7, 8, 13, 12, 4, 10, 3, 14, 6, 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 { "22", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.57", "18 0.15", "19 0.15", "2 -0.44", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.4", "3 -0.39", "5 -0.14", "7 0.2", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 1 acceptor", "1 3 donor", "6 4 5 6 8 10 12 rings", "6 4 6 9 11 13 14 rings" } } }, count { heavy-atom 15, 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 3 } } }