PC-Compounds ::= { { id { id cid 219926 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 5, 9, 13, 31, 32, 10, 17, 28, 8, 9, 12, 11, 13, 15, 11, 14, 23, 14, 24, 16, 25, 16, 26, 27, 18, 19, 20, 29, 21, 30, 22, 33, 22, 34, 35 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -43819, 10, -4 }, { -1258, 10, -4 }, { -45234, 10, -4 }, { -55926, 10, -4 }, { -39411, 10, -4 }, { 23086, 10, -4 }, { -17192, 10, -4 }, { -7093, 10, -4 }, { -30551, 10, -4 }, { 9621, 10, -4 }, { 6266, 10, -4 }, { -13633, 10, -4 }, { -10648, 10, -4 }, { -31, 10, -3 }, { -33903, 10, -4 }, { -23971, 10, -4 }, { 35256, 10, -4 }, { 46756, 10, -4 }, { 35851, 10, -4 }, { 58813, 10, -4 }, { 47909, 10, -4 }, { 59389, 10, -4 }, { 14033, 10, -4 }, { -20782, 10, -4 }, { 2182, 10, -4 }, { -44137, 10, -4 }, { -2675, 10, -3 }, { 24225, 10, -4 }, { 46436, 10, -4 }, { 27126, 10, -4 }, { -5621, 10, -4 }, { -47462, 10, -4 }, { 67753, 10, -4 }, { 48373, 10, -4 }, { 6878, 10, -3 } }, y { { -8733, 10, -4 }, { 31468, 10, -4 }, { -16575, 10, -4 }, { -93, 10, -3 }, { -18236, 10, -4 }, { -13506, 10, -4 }, { -1587, 10, -4 }, { 8143, 10, -4 }, { 2545, 10, -4 }, { -9519, 10, -4 }, { 4011, 10, -4 }, { -15162, 10, -4 }, { 21719, 10, -4 }, { -19088, 10, -4 }, { 16078, 10, -4 }, { 25646, 10, -4 }, { -7246, 10, -4 }, { -9913, 10, -4 }, { 1633, 10, -4 }, { -3721, 10, -4 }, { 7825, 10, -4 }, { 5148, 10, -4 }, { 11437, 10, -4 }, { -23241, 10, -4 }, { -29664, 10, -4 }, { 19577, 10, -4 }, { 36145, 10, -4 }, { -22695, 10, -4 }, { -168, 10, -2 }, { 3739, 10, -4 }, { 4016, 10, -3 }, { -10906, 10, -4 }, { -5805, 10, -4 }, { 14692, 10, -4 }, { 996, 10, -3 } }, z { { -32, 10, -2 }, { 4728, 10, -4 }, { 11042, 10, -4 }, { -5048, 10, -4 }, { -13245, 10, -4 }, { 4453, 10, -4 }, { 477, 10, -4 }, { 2375, 10, -4 }, { -829, 10, -4 }, { 3129, 10, -4 }, { 3682, 10, -4 }, { -6, 10, -3 }, { 2908, 10, -4 }, { 1258, 10, -4 }, { -27, 10, -3 }, { 1595, 10, -4 }, { 1132, 10, -4 }, { 8583, 10, -4 }, { -9623, 10, -4 }, { 529, 10, -3 }, { -12918, 10, -4 }, { -5459, 10, -4 }, { 5386, 10, -4 }, { -991, 10, -4 }, { 904, 10, -4 }, { -1211, 10, -4 }, { 2015, 10, -4 }, { 8641, 10, -4 }, { 16987, 10, -4 }, { -15747, 10, -4 }, { 482, 10, -3 }, { 18797, 10, -4 }, { 11094, 10, -4 }, { -21319, 10, -4 }, { -8032, 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 "00035B1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760681, 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 { 50828, 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 { "10090160 65 17967813829859356698", "10498660 4 18339925905334252380", "10670039 82 18335997372306111500", "10730089 173 18411984650597125286", "10906281 52 18268999696430058133", "11405975 8 8502360131963401670", "12107183 9 17540807301197028002", "12166972 35 17749392585485253004", "12236239 1 18040433283171397754", "12390115 104 17987530212228538049", "12403814 3 17603866667623641940", "12553582 1 18341321284558887687", "12596602 18 17530684333731433130", "12788726 201 18411422795549186816", "12916748 109 18410299107809269390", "13533116 47 18261386725074683770", "13862211 1 18412541041698051327", "14739800 52 18338788040508665552", "14767858 380 18335977657631074511", "14787075 74 18259987101815724427", "14790565 3 18411707556292449441", "15196674 1 18337673010351015626", "15927050 60 17548703331776524332", "16087824 20 18268707222591547261", "17349148 13 18041001726340452874", "17492 89 18265333902708987266", "17980427 23 18114473279325655709", "19427546 62 17258501042172924969", "200 152 18259983777563511690", "20300324 65 18341613698347484528", "20511986 3 18114166541588536868", "20715895 44 17683232569423152196", "21029758 27 18409169947985027041", "21033648 29 14273738490788219468", "21033650 10 18125748741436198204", "21065198 48 18187645757206650306", "21236236 1 18341050731398797553", "21267235 1 18410862070125268787", "22182313 1 18197190694361296889", "2297311 6 18273222984462876428", "23352939 185 18202568401215898480", "23402539 116 18413383241729460358", "23557571 272 18059863844030480636", "23559900 14 18269265923376563136", "329604 57 18334017223924057243", "335352 9 18413101772107987733", "34797466 226 17703795851303550716", "34934 24 18265609880390471577", "350125 39 18410856551551580201", "4325135 7 18410573976878118942", "4340502 62 16443070469486782355", "474 4 17458352953098364636", "474229 33 18410013234295625682", "5104073 3 18339078169037005706", "5486654 2 18410294722199410279", "7495541 125 18060694005606285936", "9709674 26 18339088090427646566", "9981440 41 18261676982610824546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1257, 10, -2 }, { 242, 10, -2 }, { 94, 10, -2 }, { 1003, 10, -2 }, { 137, 10, -2 }, { -15, 10, -2 }, { -196, 10, -2 }, { -17, 10, -1 }, { -22, 10, -1 }, { 29, 10, -2 }, { 34, 10, -2 }, { -12, 10, -2 }, { -93, 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 { 93323, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2323, 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, 3, 5, 8, 10, 11, 6, 12, 9, 7, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.49", "10 0.1", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.68", "30 0.15", "31 0.45", "32 0.5", "33 0.15", "34 0.15", "35 0.15", "4 -0.65", "5 -0.65", "6 -0.6", "9 -0.01" } }, { 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 { 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 17 18 19 20 21 22 rings", "6 7 8 10 11 12 14 rings", "6 7 8 9 13 15 16 rings" } } }, count { heavy-atom 22, 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 5 } } }