PC-Compounds ::= { { id { id cid 57413191 }, 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 }, element { o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 19, 19 }, aid2 { 8, 31, 17, 19, 14, 18, 19, 7, 14, 29, 7, 9, 12, 20, 8, 21, 10, 22, 11, 23, 24, 11, 25, 26, 27, 28, 13, 15, 14, 16, 17, 30, 18, 32, 18, 33, 34 }, order { single, single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 9, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 8, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, 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 }, conformers { { x { { -43312, 10, -4 }, { 3803, 10, -3 }, { -3955, 10, -4 }, { 42192, 10, -4 }, { -18324, 10, -4 }, { -11249, 10, -4 }, { -2037, 10, -3 }, { -35079, 10, -4 }, { -15958, 10, -4 }, { -39621, 10, -4 }, { -30663, 10, -4 }, { 297, 10, -3 }, { 5502, 10, -4 }, { -5837, 10, -4 }, { 1372, 10, -3 }, { 18617, 10, -4 }, { 26523, 10, -4 }, { 28896, 10, -4 }, { 47918, 10, -4 }, { -11591, 10, -4 }, { -17497, 10, -4 }, { -3632, 10, -3 }, { -14492, 10, -4 }, { -9856, 10, -4 }, { -5001, 10, -3 }, { -39667, 10, -4 }, { -31897, 10, -4 }, { -33783, 10, -4 }, { -26194, 10, -4 }, { 12049, 10, -4 }, { -52513, 10, -4 }, { 20774, 10, -4 }, { 54149, 10, -4 }, { 54267, 10, -4 } }, y { { 7516, 10, -4 }, { -15822, 10, -4 }, { 29275, 10, -4 }, { 7421, 10, -4 }, { 13531, 10, -4 }, { -9948, 10, -4 }, { 1164, 10, -4 }, { -3215, 10, -4 }, { -15105, 10, -4 }, { -8004, 10, -4 }, { -19209, 10, -4 }, { -4841, 10, -4 }, { 8806, 10, -4 }, { 18167, 10, -4 }, { -13704, 10, -4 }, { 13612, 10, -4 }, { -8678, 10, -4 }, { 4586, 10, -4 }, { -5554, 10, -4 }, { -18295, 10, -4 }, { 3641, 10, -4 }, { -11406, 10, -4 }, { -7418, 10, -4 }, { -23691, 10, -4 }, { -1148, 10, -3 }, { 376, 10, -4 }, { -28075, 10, -4 }, { -2207, 10, -3 }, { 19865, 10, -4 }, { -2422, 10, -3 }, { 4372, 10, -4 }, { 24017, 10, -4 }, { -8429, 10, -4 }, { -4855, 10, -4 } }, z { { -1237, 10, -3 }, { -3673, 10, -4 }, { 8041, 10, -4 }, { 1115, 10, -4 }, { -537, 10, -4 }, { -2582, 10, -4 }, { -8027, 10, -4 }, { -7927, 10, -4 }, { 11149, 10, -4 }, { 5853, 10, -4 }, { 11008, 10, -4 }, { -1728, 10, -4 }, { 1102, 10, -4 }, { 3174, 10, -4 }, { -3423, 10, -4 }, { 2224, 10, -4 }, { -2317, 10, -4 }, { 424, 10, -4 }, { -1505, 10, -4 }, { -9722, 10, -4 }, { -18339, 10, -4 }, { -15123, 10, -4 }, { 18852, 10, -4 }, { 1422, 10, -3 }, { 5332, 10, -4 }, { 12937, 10, -4 }, { 4666, 10, -4 }, { 21115, 10, -4 }, { 514, 10, -4 }, { -5515, 10, -4 }, { -1232, 10, -3 }, { 4401, 10, -4 }, { 7042, 10, -4 }, { -10412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C0E4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451668, 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 { 50998, 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 { "10618630 7 18411985766908859500", "10906281 52 18270697384610525725", "10967382 1 18341612667824209438", "11315181 36 18186806855762742322", "11471102 20 18413384349999632774", "11543360 7 16588314920497438366", "12032990 46 18410859883955149606", "12236239 1 16845294964485398359", "124424 183 18408601487388293335", "12788726 201 18196364832316540345", "13140716 1 18054222417646425730", "13296908 3 18409450322938699370", "13760787 19 17312814970330994618", "14115302 16 18041006145429245206", "14289901 80 13901913348713386622", "14386348 63 18408887360121468707", "14787075 74 17972324181365077522", "15196674 1 18411981355792849684", "15219456 202 18335982076951630155", "15309172 13 17989210360268827711", "15375358 24 18410005554904325110", "15653759 3 18113900502233846411", "16945 1 18411986861909216116", "17357779 13 18341890783762195300", "18186145 218 17968087616891677469", "200 152 17846211155294251127", "20510252 161 18343022147099488688", "20645477 70 18272647918259520710", "21029758 11 18343294868864544313", "21249577 43 18408886264904717275", "21267235 1 18341058449597661086", "21501502 16 18197780986297414202", "221490 88 18263086672428352490", "23175994 123 18412269453888725045", "23184049 59 18059865003339509855", "23402539 116 18272923912614887623", "23493267 7 18040426685927447585", "23558518 356 18122919620006782092", "23559900 14 18334009472167737322", "26918003 58 18333726918842908042", "2748010 2 18267860756100580708", "2871803 45 18410571747895613182", "3312278 4 18334296461233577154", "34934 24 18341321284289667430", "474 4 14130203913355346926", "4921388 177 16226056616870346875", "5104073 3 18342174411176677538", "77492 1 16773522169533578831", "81228 2 18196667210645814200", "8809292 202 18260552250765988499", "9709674 26 18270404863130962710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36255, 10, -2 }, { 791, 10, -2 }, { 212, 10, -2 }, { 94, 10, -2 }, { 295, 10, -2 }, { 86, 10, -2 }, { 2, 10, -2 }, { -215, 10, -2 }, { -87, 10, -2 }, { -35, 10, -2 }, { 58, 10, -2 }, { -8, 10, -1 }, { -8, 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 { 807895, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 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 { "20", "1 -0.68", "12 -0.14", "13 0.09", "14 0.54", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.56", "2 -0.36", "29 0.37", "3 -0.57", "30 0.15", "31 0.4", "32 0.15", "4 -0.36", "5 -0.73", "6 0.14", "7 0.3", "8 0.28" } }, { 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 { 16, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 2 4 17 18 19 rings", "6 12 13 15 16 17 18 rings", "6 5 6 7 12 13 14 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }