PC-Compounds ::= { { id { id cid 54714378 }, 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 }, element { f, o, o, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 8, 29, 10, 7, 10, 20, 7, 8, 11, 8, 9, 10, 12, 13, 14, 15, 21, 16, 22, 17, 18, 23, 16, 24, 25, 19, 26, 19, 27, 28 }, order { single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, 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, 27, 28, 29 }, conformers { { x { { 19573, 10, -4 }, { -1334, 10, -4 }, { 6616, 10, -4 }, { -14913, 10, -4 }, { -19504, 10, -4 }, { 3764, 10, -4 }, { -24119, 10, -4 }, { -4986, 10, -4 }, { 18319, 10, -4 }, { -1254, 10, -4 }, { -2894, 10, -3 }, { -37796, 10, -4 }, { 25635, 10, -4 }, { 24774, 10, -4 }, { -42618, 10, -4 }, { -47039, 10, -4 }, { 39408, 10, -4 }, { 38548, 10, -4 }, { 45866, 10, -4 }, { -18557, 10, -4 }, { -26037, 10, -4 }, { -41331, 10, -4 }, { 19209, 10, -4 }, { -49822, 10, -4 }, { -57673, 10, -4 }, { 45104, 10, -4 }, { 43576, 10, -4 }, { 5659, 10, -3 }, { -7299, 10, -4 } }, y { { 396, 10, -4 }, { 21539, 10, -4 }, { -25692, 10, -4 }, { -17986, 10, -4 }, { 58, 10, -2 }, { -2062, 10, -4 }, { -7409, 10, -4 }, { 8219, 10, -4 }, { 198, 10, -4 }, { -16232, 10, -4 }, { 16173, 10, -4 }, { -1028, 10, -3 }, { 1341, 10, -4 }, { 12, 10, -2 }, { 13341, 10, -4 }, { 134, 10, -4 }, { 3486, 10, -4 }, { 3345, 10, -4 }, { 4488, 10, -4 }, { -2747, 10, -3 }, { 26641, 10, -4 }, { -20556, 10, -4 }, { 327, 10, -4 }, { 21469, 10, -4 }, { -2036, 10, -4 }, { 4375, 10, -4 }, { 4125, 10, -4 }, { 6158, 10, -4 }, { 26341, 10, -4 } }, z { { -21918, 10, -4 }, { 1313, 10, -4 }, { 1333, 10, -4 }, { 671, 10, -4 }, { 636, 10, -4 }, { 1349, 10, -4 }, { 422, 10, -4 }, { 112, 10, -3 }, { 1826, 10, -4 }, { 1122, 10, -4 }, { 377, 10, -4 }, { -39, 10, -4 }, { -9993, 10, -4 }, { 1415, 10, -3 }, { -82, 10, -4 }, { -288, 10, -4 }, { -949, 10, -3 }, { 14655, 10, -4 }, { 2836, 10, -4 }, { 508, 10, -4 }, { 354, 10, -4 }, { -205, 10, -4 }, { 23451, 10, -4 }, { -317, 10, -4 }, { -654, 10, -4 }, { -18693, 10, -4 }, { 2425, 10, -3 }, { 3227, 10, -4 }, { 7285, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E00A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 601186, 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 { 30471, 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 { "10062212 137 18186517735127111859", "10498660 4 18411418371612032945", "10646746 165 18342454837564318680", "11132069 177 18409729547684674353", "11963148 33 18262514922642265795", "12236239 1 17748825233169052344", "12403814 3 17458340828136922917", "12670546 56 16877653565419953924", "12788726 201 17391650147712409442", "13134695 92 16081087095337773684", "13140716 1 18122347041375136507", "13538477 17 17895475954887655426", "15196674 1 18338796719750892211", "15219456 202 17561083613825155300", "15375358 24 18060700601995667644", "15536298 74 18269274577724991431", "16945 1 18410295839365381571", "18186145 218 17847067670288276675", "200 152 16081080489451341713", "20028762 73 17985269831630163527", "20233049 118 18334296487087848372", "20279233 1 17847065488581975198", "20510252 161 18272652333311697681", "20645476 183 17677340535675324483", "20645477 70 16487264244375191012", "20715895 44 17389645403271087229", "2334 1 17762055841327846339", "23366157 5 17897729751608484490", "23402539 116 18343576361173715428", "23493267 7 17967828153406393058", "23557571 272 18059860622430748015", "23559900 14 18271814510500205790", "2748010 2 18266745671448910175", "34934 24 18340478972910524613", "350125 39 18049726208998381888", "4072396 5 18262503823970641787", "4340502 62 16732991886549120985", "43471831 8 18335697196108630299", "4990 188 17775288244128582630", "5104073 3 18265900160118705123", "633830 44 18059849567100596932", "69090 78 17489864968491827375", "7364860 26 18127690418240421790", "77492 1 17676202507244652402", "8272917 22 16660638510175577346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36702, 10, -2 }, { 872, 10, -2 }, { 175, 10, -2 }, { 112, 10, -2 }, { 79, 10, -2 }, { 5, 10, -1 }, { -22, 10, -2 }, { -197, 10, -2 }, { 32, 10, -2 }, { 114, 10, -2 }, { 9, 10, -2 }, { -144, 10, -2 }, { -8, 10, -2 }, { 4, 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 { 820045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1945, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 6, 5, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.62", "11 -0.15", "12 -0.15", "13 0.19", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "4 -0.55", "5 0.03", "6 -0.01", "7 0.12", "8 0.05", "9 0.03" } }, { 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 { 1, 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 { "6", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 4 5 6 7 8 10 rings", "6 5 7 11 12 15 16 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 15 } } }