PC-Compounds ::= { { id { id cid 2215 }, 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, 36, 37 }, element { o, o, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 17, 36, 19, 37, 4, 8, 13, 5, 6, 21, 7, 10, 11, 22, 23, 9, 14, 9, 24, 25, 26, 27, 12, 15, 12, 16, 17, 28, 29, 30, 18, 31, 18, 32, 20, 33, 19, 34, 20, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 21, parity any, 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, 35, 36, 37 }, conformers { { x { { 27577, 10, -4 }, { 48775, 10, -4 }, { -27273, 10, -4 }, { -13734, 10, -4 }, { -12651, 10, -4 }, { -2864, 10, -4 }, { -24275, 10, -4 }, { -37463, 10, -4 }, { -37897, 10, -4 }, { 161, 10, -4 }, { 10853, 10, -4 }, { 12237, 10, -4 }, { -28675, 10, -4 }, { -2322, 10, -3 }, { 82, 10, -3 }, { 22103, 10, -4 }, { 2516, 10, -3 }, { -10729, 10, -4 }, { 36307, 10, -4 }, { 34788, 10, -4 }, { -11556, 10, -4 }, { -4938, 10, -4 }, { -2639, 10, -4 }, { -35455, 10, -4 }, { -47419, 10, -4 }, { -44451, 10, -4 }, { -42219, 10, -4 }, { -26229, 10, -4 }, { -22369, 10, -4 }, { -38939, 10, -4 }, { -32142, 10, -4 }, { 10136, 10, -4 }, { 21005, 10, -4 }, { -996, 10, -3 }, { 43417, 10, -4 }, { 3525, 10, -3 }, { 49007, 10, -4 } }, y { { 18894, 10, -4 }, { 2388, 10, -4 }, { -16808, 10, -4 }, { -11474, 10, -4 }, { 3657, 10, -4 }, { -18502, 10, -4 }, { 11612, 10, -4 }, { -8884, 10, -4 }, { 5305, 10, -4 }, { 9627, 10, -4 }, { -12769, 10, -4 }, { 1056, 10, -4 }, { -30897, 10, -4 }, { 25454, 10, -4 }, { 23583, 10, -4 }, { -21154, 10, -4 }, { 5972, 10, -4 }, { 31405, 10, -4 }, { -2463, 10, -4 }, { -16, 10, -1 }, { -13144, 10, -4 }, { -17425, 10, -4 }, { -29213, 10, -4 }, { -8687, 10, -4 }, { -13297, 10, -4 }, { 11393, 10, -4 }, { 5157, 10, -4 }, { -3258, 10, -3 }, { -3737, 10, -3 }, { -34354, 10, -4 }, { 31649, 10, -4 }, { 28863, 10, -4 }, { -31756, 10, -4 }, { 42147, 10, -4 }, { -22598, 10, -4 }, { 19193, 10, -4 }, { 11887, 10, -4 } }, z { { 5404, 10, -4 }, { 4113, 10, -4 }, { -769, 10, -4 }, { 2252, 10, -4 }, { 78, 10, -4 }, { -6196, 10, -4 }, { -12, 10, -3 }, { 6298, 10, -4 }, { 704, 10, -4 }, { -1086, 10, -4 }, { -3415, 10, -4 }, { -914, 10, -4 }, { 3059, 10, -4 }, { -1774, 10, -4 }, { -2709, 10, -4 }, { -3752, 10, -4 }, { 1659, 10, -4 }, { -3029, 10, -4 }, { 1479, 10, -4 }, { -1282, 10, -4 }, { 12915, 10, -4 }, { -16926, 10, -4 }, { -3913, 10, -4 }, { 17097, 10, -4 }, { 4953, 10, -4 }, { 7049, 10, -4 }, { -9384, 10, -4 }, { 13608, 10, -4 }, { -3102, 10, -4 }, { 1348, 10, -4 }, { -2166, 10, -4 }, { -4397, 10, -4 }, { -5885, 10, -4 }, { -4449, 10, -4 }, { -1471, 10, -4 }, { 11358, 10, -4 }, { 2084, 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 "000008A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 651371, 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 { 35616, 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 { "10319926 262 18267562647739088882", "10411042 1 18193839468708424407", "10608611 8 18340484444171384516", "10616163 171 18411140242467242702", "10906281 52 18340503183567533741", "10967382 1 17978512266880797159", "11132069 177 18412262830716760931", "11578080 2 16986846130062855763", "11680986 33 18267578194903410569", "12011746 2 18412261696903534261", "12173636 292 18048878494229238405", "12403259 226 18340484457019363112", "12553582 1 18265347268472580335", "12633257 1 17980200785970550928", "12730499 353 17180526980434813573", "13132413 78 18197500833801463253", "13140716 1 18339927141989376289", "138480 1 15815936172875830605", "14081887 123 18340195332600286776", "14223421 5 18412262822343084514", "14787075 74 17897168137716348530", "14790565 3 17544485605120362061", "15196674 1 18339643321870565164", "15219456 202 18341894026615289510", "15442244 35 18120933910919187386", "16945 1 18338516309524975421", "17357779 13 18337653300835765717", "17804303 29 18339931394101730406", "1813 80 17458069278307199093", "19591789 44 17833555591669583891", "20510252 161 18269836406839492417", "21029758 11 18413101754500895765", "21267235 1 18410585001795774123", "21501502 16 18338798884266540868", "221490 88 18268154167292651366", "23184049 29 18337108969196560102", "2334 1 18339364179113986759", "23388829 49 18053379087468730463", "23402539 116 18340759378229369319", "23463225 33 18409451409644273724", "23557571 272 18270973357907950422", "23559900 14 18053378795896803030", "238 59 16529444555274873677", "2748010 2 18412544314362573023", "335352 9 17978792303011848062", "34934 24 18409161104447242299", "350125 39 18339924926509236736", "5104073 3 18267864991339002264", "54173680 148 18409450271525588383", "69090 78 18341046307640472295", "7097593 13 17754157696965720122", "7364860 26 17906455776839641209", "81228 2 18260841362342140489", "84936 31 16055768533536889054", "8809292 202 18265619788109909482", "9709674 26 18269556052838741950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 685, 10, -2 }, { 338, 10, -2 }, { 7, 10, -1 }, { 362, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { -139, 10, -2 }, { 107, 10, -2 }, { -204, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 64, 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 { 883366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2082, 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 { 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 { "25", "1 -0.53", "11 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "3 -0.81", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 0.41", "5 -0.14", "6 0.14", "7 -0.14", "8 0.27", "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 { 8, 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 { "7", "1 1 donor", "1 2 donor", "1 3 cation", "6 11 12 16 17 19 20 rings", "6 3 4 5 7 8 9 rings", "6 4 5 6 10 11 12 rings", "6 5 7 10 14 15 18 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }