PC-Compounds ::= { { id { id cid 35746207 }, 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 { s, f, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23 }, aid2 { 8, 10, 16, 17, 20, 34, 20, 8, 11, 8, 9, 12, 20, 24, 25, 11, 14, 15, 13, 26, 16, 17, 18, 27, 19, 28, 21, 22, 19, 29, 30, 23, 31, 23, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 12, rtop 13, rbottom 26, parity same, type planar } }, 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 { { 16485, 10, -4 }, { -228, 10, -2 }, { -19971, 10, -4 }, { -8523, 10, -4 }, { -8939, 10, -4 }, { 9188, 10, -4 }, { -7226, 10, -4 }, { 5302, 10, -4 }, { -7544, 10, -4 }, { 27743, 10, -4 }, { 2204, 10, -3 }, { -19528, 10, -4 }, { -21342, 10, -4 }, { 40688, 10, -4 }, { 29583, 10, -4 }, { -22925, 10, -4 }, { -2149, 10, -3 }, { 47937, 10, -4 }, { 42477, 10, -4 }, { -8479, 10, -4 }, { -24655, 10, -4 }, { -23221, 10, -4 }, { -24801, 10, -4 }, { -16277, 10, -4 }, { 1379, 10, -4 }, { -28715, 10, -4 }, { 45016, 10, -4 }, { 25412, 10, -4 }, { 57976, 10, -4 }, { 48264, 10, -4 }, { -25882, 10, -4 }, { -23332, 10, -4 }, { -26144, 10, -4 }, { -9023, 10, -4 } }, y { { -7522, 10, -4 }, { 1812, 10, -4 }, { 1285, 10, -3 }, { -50165, 10, -4 }, { -32297, 10, -4 }, { -1438, 10, -4 }, { -1361, 10, -3 }, { -7387, 10, -4 }, { -28718, 10, -4 }, { 1146, 10, -4 }, { 3509, 10, -4 }, { -7276, 10, -4 }, { 6929, 10, -4 }, { 5541, 10, -4 }, { 10519, 10, -4 }, { 10865, 10, -4 }, { 16476, 10, -4 }, { 12454, 10, -4 }, { 14921, 10, -4 }, { -36823, 10, -4 }, { 24351, 10, -4 }, { 29962, 10, -4 }, { 339, 10, -2 }, { -31116, 10, -4 }, { -31893, 10, -4 }, { -12874, 10, -4 }, { 365, 10, -3 }, { 12503, 10, -4 }, { 15943, 10, -4 }, { 20315, 10, -4 }, { 27415, 10, -4 }, { 37394, 10, -4 }, { 44399, 10, -4 }, { -55504, 10, -4 } }, z { { -17117, 10, -4 }, { 21161, 10, -4 }, { -25009, 10, -4 }, { 906, 10, -4 }, { 14894, 10, -4 }, { 6861, 10, -4 }, { -6177, 10, -4 }, { -4175, 10, -4 }, { -9244, 10, -4 }, { -7349, 10, -4 }, { 5196, 10, -4 }, { -5304, 10, -4 }, { -2019, 10, -4 }, { -10557, 10, -4 }, { 14855, 10, -4 }, { 1127, 10, -3 }, { -12187, 10, -4 }, { -818, 10, -4 }, { 11729, 10, -4 }, { 3539, 10, -4 }, { 1439, 10, -3 }, { -9067, 10, -4 }, { 4222, 10, -4 }, { -15432, 10, -4 }, { -14729, 10, -4 }, { -6856, 10, -4 }, { -20333, 10, -4 }, { 24687, 10, -4 }, { -3097, 10, -4 }, { 19178, 10, -4 }, { 24736, 10, -4 }, { -16984, 10, -4 }, { 6651, 10, -4 }, { 912, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0221719F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555137, 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 { 35652, 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 { "10165383 225 17762099516317620573", "10670039 82 17761778764815567116", "11578080 2 11910302855884145223", "121448 382 18270665524326703284", "12156800 1 15254477676612444952", "12173636 292 18341896251324459685", "12788726 201 18192973014769575595", "13134695 92 16968854468936204047", "13140716 1 17979634868200002538", "13149001 5 17617625076161500095", "13294875 104 17838610068165884906", "133893 2 17760349012423251775", "13583140 156 17749100106776423672", "13681431 1 17257650015318227019", "14466204 15 17761770668394836914", "14713325 29 18197791088318886022", "14955137 171 16396915531353648768", "1813 80 17546455934410195606", "20510252 161 18341323478906900167", "20600515 1 18049451640688351391", "21033648 29 18340205198610462904", "21120745 212 17760957394372074564", "21304303 282 17906126855063663558", "21524375 3 18270963414768665703", "22907989 373 18127966619197617196", "23175994 123 16462219263733448783", "23419403 2 15475705884367590559", "23557571 272 18126282176026046036", "23559900 14 16957915527053056157", "25 1 17773325543138373636", "3187 122 17693352844049247136", "350125 39 18338804394636209431", "35225 105 18261667168399095291", "469060 322 18334860545760023453", "6086070 43 16242369706300525933", "6442390 28 18268167404212721419", "7288768 16 17988098715400483208", "81228 2 18267594695825084831", "9981440 41 18264472997709298289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44591, 10, -2 }, { 649, 10, -2 }, { 466, 10, -2 }, { 177, 10, -2 }, { 796, 10, -2 }, { 573, 10, -2 }, { 12, 10, -2 }, { -635, 10, -2 }, { -43, 10, -2 }, { -405, 10, -2 }, { -97, 10, -2 }, { -44, 10, -2 }, { -37, 10, -2 }, { 75, 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 { 966209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2466, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 24, 13, 15, 23, 12, 16, 21, 4, 7, 17, 8, 18, 19, 11, 10, 9, 5, 20, 6, 3, 22, 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 { "32", "1 -0.08", "10 0.04", "11 0.23", "12 -0.18", "13 0.03", "14 -0.15", "15 -0.15", "16 0.19", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.09", "8 0.33", "9 0.2" } }, { 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 { 4, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 20 anion", "5 1 6 8 10 11 rings", "6 10 11 14 15 18 19 rings", "6 13 16 17 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }