PC-Compounds ::= { { id { id cid 2999033 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 14, 15, 15, 20, 48, 9, 10, 13, 8, 9, 11, 26, 8, 10, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 14, 40, 41, 16, 18, 20, 18, 19, 22, 42, 21, 23, 21, 43, 24, 44, 25, 45, 25, 46, 47 }, order { double, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 8, top 9, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 8, top 10, bottom 12, below 27, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 16993, 10, -4 }, { 112, 10, -3 }, { -536, 10, -3 }, { -30683, 10, -4 }, { 36572, 10, -4 }, { 55745, 10, -4 }, { 54368, 10, -4 }, { 63573, 10, -4 }, { 45174, 10, -4 }, { 43686, 10, -4 }, { 6522, 10, -3 }, { 47978, 10, -4 }, { 22755, 10, -4 }, { 1461, 10, -3 }, { -8276, 10, -4 }, { -21893, 10, -4 }, { -36879, 10, -4 }, { -23952, 10, -4 }, { -47801, 10, -4 }, { -32566, 10, -4 }, { -45474, 10, -4 }, { -39206, 10, -4 }, { -60728, 10, -4 }, { -52118, 10, -4 }, { -62858, 10, -4 }, { 50641, 10, -4 }, { 60518, 10, -4 }, { 70527, 10, -4 }, { 69729, 10, -4 }, { 499, 10, -2 }, { 39206, 10, -4 }, { 36879, 10, -4 }, { 4845, 10, -3 }, { 70612, 10, -4 }, { 72614, 10, -4 }, { 59689, 10, -4 }, { 55677, 10, -4 }, { 42072, 10, -4 }, { 41329, 10, -4 }, { 16245, 10, -4 }, { 17383, 10, -4 }, { -15626, 10, -4 }, { -53826, 10, -4 }, { -30964, 10, -4 }, { -69273, 10, -4 }, { -53782, 10, -4 }, { -72906, 10, -4 }, { -39264, 10, -4 } }, y { { 13225, 10, -4 }, { -5603, 10, -4 }, { -26755, 10, -4 }, { -3129, 10, -3 }, { 8, 10, -2 }, { 14556, 10, -4 }, { -10301, 10, -4 }, { 164, 10, -3 }, { 12106, 10, -4 }, { -11829, 10, -4 }, { 25793, 10, -4 }, { -9145, 10, -4 }, { 2536, 10, -4 }, { -959, 10, -3 }, { -152, 10, -2 }, { -9864, 10, -4 }, { 9071, 10, -4 }, { 3601, 10, -4 }, { 737, 10, -4 }, { -18086, 10, -4 }, { -12819, 10, -4 }, { 22627, 10, -4 }, { 6206, 10, -4 }, { 2789, 10, -3 }, { 19696, 10, -4 }, { 17691, 10, -4 }, { -19392, 10, -4 }, { 3259, 10, -4 }, { -882, 10, -4 }, { 9697, 10, -4 }, { 21162, 10, -4 }, { -19976, 10, -4 }, { -14559, 10, -4 }, { 23277, 10, -4 }, { 27723, 10, -4 }, { 3508, 10, -3 }, { -8219, 10, -4 }, { -1809, 10, -3 }, { -493, 10, -4 }, { -17501, 10, -4 }, { -12867, 10, -4 }, { 10047, 10, -4 }, { -19291, 10, -4 }, { 29222, 10, -4 }, { -11, 10, -4 }, { 38392, 10, -4 }, { 238, 10, -2 }, { -35358, 10, -4 } }, z { { 7887, 10, -4 }, { 2205, 10, -4 }, { -3843, 10, -4 }, { 5797, 10, -4 }, { 644, 10, -3 }, { -854, 10, -4 }, { -6823, 10, -4 }, { -3762, 10, -4 }, { 9986, 10, -4 }, { 4103, 10, -4 }, { 3292, 10, -4 }, { -20692, 10, -4 }, { 5708, 10, -4 }, { 1968, 10, -4 }, { -936, 10, -4 }, { -357, 10, -4 }, { -2746, 10, -4 }, { -3206, 10, -4 }, { 651, 10, -4 }, { 2982, 10, -4 }, { 349, 10, -3 }, { -5586, 10, -4 }, { 1114, 10, -4 }, { -5082, 10, -4 }, { -1737, 10, -4 }, { -1005, 10, -3 }, { -6869, 10, -4 }, { -1209, 10, -3 }, { 4977, 10, -4 }, { 19589, 10, -4 }, { 11501, 10, -4 }, { 155, 10, -3 }, { 13602, 10, -4 }, { 12488, 10, -4 }, { -4551, 10, -4 }, { 5046, 10, -4 }, { -28426, 10, -4 }, { -22943, 10, -4 }, { -21497, 10, -4 }, { 9357, 10, -4 }, { -8103, 10, -4 }, { -5968, 10, -4 }, { 6112, 10, -4 }, { -8222, 10, -4 }, { 3705, 10, -4 }, { -73, 10, -2 }, { -1344, 10, -4 }, { 7892, 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 "002DC2F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635938, 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 { 30474, 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 { "10 15 18186521012176739497", "10066227 112 18413107268838172040", "10411042 1 17832144201841825099", "10835480 77 18272367611920180624", "12107183 9 18045205064683250818", "12390115 104 18340212873959029281", "12403259 415 18202277043508578251", "12788726 201 17845651430571457408", "13073987 5 18260826038247183138", "13402501 40 18341891866321040821", "13785724 45 17761203320343151362", "14341114 176 18409452491976227265", "14347329 18 18341043026159228665", "14931854 50 17987224544392567305", "14933364 13 18410013234437797120", "15183329 4 18131356271827518528", "17349148 13 13110966452649173254", "17844677 252 18336271231693850072", "18608769 82 18410296947757302427", "19377110 9 15864064365082173304", "19611394 137 17968955205266148761", "20281389 69 18260546693136212625", "21033648 29 18200581596789576832", "21236236 1 18411978088040357031", "21279426 13 18343025450071757422", "21424621 283 18040716987357357368", "22061861 79 17489592246900903206", "2215653 11 17775569715206133926", "22289505 5 18202565090724436648", "23559900 14 18273208720533926728", "2838139 119 18337663110356498549", "3004659 81 18410576163686476338", "3298306 158 18272935985842589390", "34797466 226 18130795559515135246", "4073 2 18113902710506563002", "44249763 50 17844793966647699376", "5104073 3 17968088725146455178", "5283173 99 18410856568757517944", "59682541 35 18114194017159247505", "59682541 52 16845010104752647068", "5969126 39 18198052785304404615", "59755656 215 18341615854342050031", "6327066 14 18335411323913427749", "6328613 192 18409731768019677872", "7808743 9 18335977627845572737", "90127 26 18335426793989774714", "9995097 60 18343022207366200030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48603, 10, -2 }, { 1882, 10, -2 }, { 29, 10, -1 }, { 97, 10, -2 }, { 91, 10, -1 }, { 13, 10, -2 }, { -31, 10, -2 }, { 1046, 10, -2 }, { -164, 10, -2 }, { -209, 10, -2 }, { 1, 10, -2 }, { 117, 10, -2 }, { -8, 10, -2 }, { 188, 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 { 1040037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 191, 12, 135, 18, 173, 124, 102, 24, 193, 154, 73, 187, 174, 101, 54, 143, 17, 61, 88, 100, 163, 48, 180, 99, 114, 190, 128, 110, 142, 74, 31, 156, 34, 141, 37, 132, 83, 98, 75, 125, 103, 14, 47, 159, 112, 119, 4, 85, 64, 45, 44, 117, 192, 130, 196, 171, 95, 2, 58, 158, 111, 81, 36, 57, 164, 97, 82, 29, 79, 7, 152, 89, 126, 87, 188, 65, 59, 157, 153, 62, 21, 46, 170, 146, 161, 51, 6, 150, 30, 3, 25, 80, 92, 183, 115, 162, 53, 43, 71, 67, 176, 39, 179, 60, 5, 13, 70, 8, 121, 50, 147, 40, 113, 28, 134, 94, 181, 189, 77, 11, 15, 107, 56, 151, 19, 93, 52, 16, 149, 194, 127, 20, 26, 185, 10, 104, 41, 105, 178, 186, 33, 9, 139, 118, 155, 184, 90, 133, 116, 167, 86, 22, 148, 109, 35, 108, 140, 131, 23, 136, 177, 96, 78, 72, 195, 49, 122, 123, 145, 160, 137, 166, 38, 66, 91, 84, 106, 42, 27, 169, 55, 138, 68, 120, 172, 168, 63, 32, 129, 69, 144, 165, 182, 175 } } } } }, 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 -0.57", "10 0.3", "13 0.57", "14 0.34", "15 0.63", "16 0.09", "18 -0.15", "2 -0.43", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "4 -0.53", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "5 -0.66", "9 0.3" } }, { 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 { 62, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "6 16 17 18 19 20 21 rings", "6 17 19 22 23 24 25 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }