PC-Compounds ::= { { id { id cid 62389 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 6, 8, 20, 7, 13, 21, 8, 16, 10, 13, 10, 16, 9, 18, 19, 8, 10, 11, 12, 14, 22, 15, 23, 24, 17, 25, 17, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -2249, 10, -4 }, { 21382, 10, -4 }, { 15119, 10, -4 }, { 42784, 10, -4 }, { 38756, 10, -4 }, { -12851, 10, -4 }, { 21269, 10, -4 }, { 11342, 10, -4 }, { -26402, 10, -4 }, { 3467, 10, -3 }, { -32645, 10, -4 }, { -32461, 10, -4 }, { 34488, 10, -4 }, { -452, 10, -2 }, { -45017, 10, -4 }, { 28403, 10, -4 }, { -51386, 10, -4 }, { -12079, 10, -4 }, { -11969, 10, -4 }, { -4483, 10, -4 }, { 13303, 10, -4 }, { -27905, 10, -4 }, { -27578, 10, -4 }, { 37273, 10, -4 }, { -50157, 10, -4 }, { -49832, 10, -4 }, { 3108, 10, -3 }, { -6116, 10, -3 } }, y { { 139, 10, -3 }, { -18323, 10, -4 }, { 17916, 10, -4 }, { -12096, 10, -4 }, { 1188, 10, -3 }, { 11035, 10, -4 }, { -4665, 10, -4 }, { 4935, 10, -4 }, { 4477, 10, -4 }, { -1037, 10, -4 }, { 1285, 10, -4 }, { 1718, 10, -4 }, { -2231, 10, -3 }, { -4789, 10, -4 }, { -4357, 10, -4 }, { 20551, 10, -4 }, { -7612, 10, -4 }, { 17434, 10, -4 }, { 17743, 10, -4 }, { -8503, 10, -4 }, { -24407, 10, -4 }, { 3421, 10, -4 }, { 4192, 10, -4 }, { -32752, 10, -4 }, { -7328, 10, -4 }, { -656, 10, -3 }, { 31063, 10, -4 }, { -12345, 10, -4 } }, z { { -262, 10, -4 }, { -53, 10, -4 }, { -82, 10, -4 }, { 157, 10, -4 }, { 141, 10, -4 }, { -355, 10, -4 }, { -42, 10, -4 }, { -129, 10, -4 }, { -133, 10, -4 }, { 88, 10, -4 }, { -1211, 10, -3 }, { 12045, 10, -4 }, { 7, 10, -3 }, { -11905, 10, -4 }, { 12249, 10, -4 }, { 49, 10, -4 }, { 273, 10, -4 }, { -9242, 10, -4 }, { 8292, 10, -4 }, { -325, 10, -4 }, { -135, 10, -4 }, { -21648, 10, -4 }, { 21429, 10, -4 }, { 89, 10, -4 }, { -2123, 10, -3 }, { 21732, 10, -4 }, { 85, 10, -4 }, { 432, 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 "0000F3B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 392209, 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 { 4084, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10912923 1 17703793652068973737", "11405975 8 18336262323974350489", "11471102 20 18409448107183798596", "11615757 297 18272934925058785793", "11796584 16 16516239627147327522", "12107183 9 17695923133036267417", "12236239 1 17703793630087877873", "12596602 18 17131831001407702667", "13167823 11 18202002135937821839", "13296908 3 17894348878244104597", "13533116 47 18343302595990472115", "13631057 29 17626094614019138311", "13675066 3 12463569599588709765", "13862211 1 18337951178720477178", "14251717 144 18410852161894108294", "14252887 29 18261111889399838344", "14386348 63 17821731645783200067", "15375358 24 17749387100516454065", "15375462 189 18060701701686754129", "15477762 27 18410292484932431444", "15961568 22 16153994672146892324", "16719943 64 14233218798482326959", "17870717 6 16950568757775423075", "18186145 218 17530964666178342385", "19050596 39 17775568637116361075", "19078846 21 16988567887714823177", "200 152 18343016697070800321", "20279233 1 17675924313427822689", "20281475 54 18201995560421876503", "20432913 95 18410857663826257955", "20645477 70 18335697234715486190", "21065198 48 18131638880797031561", "21065201 7 16732696147532469025", "21267235 1 18341338812214765318", "221490 88 18335702689693067780", "2255824 54 18342740771018022740", "22646028 1 18131630088898509213", "22646028 28 18201998820180877815", "23557571 272 17240755186176478165", "23559900 14 17458059361180297824", "23596394 208 17967524653926876903", "2871803 45 18113615655718221491", "312423 11 18341909458290755445", "3268164 11 15936679441959982831", "33824 294 18408320012632927490", "42630746 31 18341893026505315296", "474 4 17842546629010500088", "5104073 3 18411417267710350329", "5281201 14 17967533467194682485", "573450 72 17275386499963942579", "602551 16 15266769022514587581", "9709674 26 18186805824390414323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32495, 10, -2 }, { 1102, 10, -2 }, { 181, 10, -2 }, { 96, 10, -2 }, { 597, 10, -2 }, { 15, 10, -2 }, { 1, 10, -2 }, { 31, 10, -1 }, { 9, 10, -2 }, { -276, 10, -2 }, { 0, 10, 0 }, { 143, 10, -2 }, { 5, 10, -2 }, { -1, 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 { 715353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1725, 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 "2012.02.08" }, value ivec { 1, 14, 16, 15, 6, 10, 11, 18, 8, 4, 19, 7, 20, 12, 17, 3, 5, 9, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.87", "10 0.48", "11 -0.15", "12 -0.15", "13 0.04", "14 -0.15", "15 -0.15", "16 0.47", "17 -0.15", "2 0.03", "20 0.4", "21 0.27", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.62", "4 -0.57", "5 -0.57", "6 0.51", "7 -0.15", "8 0.41", "9 -0.14" } }, { 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 { "8", "1 1 donor", "1 2 donor", "3 1 3 8 cation", "3 2 4 13 cation", "3 3 5 16 cation", "5 2 4 7 10 13 rings", "6 3 5 7 8 10 16 rings", "6 9 11 12 14 15 17 rings" } } }, count { heavy-atom 17, 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 8 } } }