PC-Compounds ::= { { id { id cid 5309890 }, 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 { 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 5, 28, 8, 18, 19, 5, 8, 9, 6, 21, 7, 10, 8, 11, 12, 13, 14, 22, 15, 23, 16, 24, 17, 25, 15, 26, 27, 18, 29, 18, 30, 20, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, 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 }, conformers { { x { { 14505, 10, -4 }, { 9677, 10, -4 }, { -48796, 10, -4 }, { 6561, 10, -4 }, { 15544, 10, -4 }, { 29051, 10, -4 }, { 27986, 10, -4 }, { 1379, 10, -3 }, { -7322, 10, -4 }, { 41466, 10, -4 }, { 38992, 10, -4 }, { -14893, 10, -4 }, { -13759, 10, -4 }, { 52773, 10, -4 }, { 51542, 10, -4 }, { -28817, 10, -4 }, { -27682, 10, -4 }, { -35212, 10, -4 }, { -56044, 10, -4 }, { -69361, 10, -4 }, { 13602, 10, -4 }, { 42469, 10, -4 }, { 38012, 10, -4 }, { -10336, 10, -4 }, { -8229, 10, -4 }, { 62638, 10, -4 }, { 60465, 10, -4 }, { 532, 10, -3 }, { -34293, 10, -4 }, { -32612, 10, -4 }, { -50728, 10, -4 }, { -57687, 10, -4 }, { -75243, 10, -4 }, { -75117, 10, -4 }, { -67881, 10, -4 } }, y { { -20136, 10, -4 }, { 22318, 10, -4 }, { -4523, 10, -4 }, { -1207, 10, -4 }, { -12805, 10, -4 }, { -6542, 10, -4 }, { 731, 10, -3 }, { 1086, 10, -3 }, { -2037, 10, -4 }, { -12559, 10, -4 }, { 15656, 10, -4 }, { 7891, 10, -4 }, { -12803, 10, -4 }, { -4352, 10, -4 }, { 9646, 10, -4 }, { 7062, 10, -4 }, { -13634, 10, -4 }, { -3702, 10, -4 }, { 7765, 10, -4 }, { 5791, 10, -4 }, { -19145, 10, -4 }, { -23353, 10, -4 }, { 26445, 10, -4 }, { 16183, 10, -4 }, { -20662, 10, -4 }, { -8834, 10, -4 }, { 15829, 10, -4 }, { -23216, 10, -4 }, { 14801, 10, -4 }, { -22029, 10, -4 }, { 15761, 10, -4 }, { 10741, 10, -4 }, { 15011, 10, -4 }, { -2129, 10, -4 }, { 2676, 10, -4 } }, z { { -11939, 10, -4 }, { -738, 10, -4 }, { -591, 10, -4 }, { -121, 10, -4 }, { 142, 10, -4 }, { 1139, 10, -4 }, { 681, 10, -4 }, { -23, 10, -3 }, { -246, 10, -4 }, { 2207, 10, -4 }, { 126, 10, -3 }, { -6508, 10, -4 }, { 5907, 10, -4 }, { 2805, 10, -4 }, { 2326, 10, -4 }, { -6617, 10, -4 }, { 5797, 10, -4 }, { -466, 10, -4 }, { -867, 10, -4 }, { 6057, 10, -4 }, { 8852, 10, -4 }, { 2545, 10, -4 }, { 937, 10, -4 }, { -11826, 10, -4 }, { 10963, 10, -4 }, { 3638, 10, -4 }, { 2812, 10, -4 }, { -12681, 10, -4 }, { -11914, 10, -4 }, { 10623, 10, -4 }, { 4446, 10, -4 }, { -11282, 10, -4 }, { 5937, 10, -4 }, { 1155, 10, -4 }, { 16451, 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 "005105C200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70829, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35608, 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 { "10411042 1 17979919307564971358", "10688039 33 17967813816969583069", "10906281 52 18337690662197155721", "11089746 13 17060331929422962249", "11471102 20 18412261752991205836", "11578080 2 13913763907003393452", "12107183 9 17621323437723037707", "12236239 1 17346876758333036607", "12403259 415 18113609075759954005", "12916748 109 16443062785637256372", "13167372 99 18272374114336954705", "13402501 40 18334292054977037061", "13533116 47 17917429778963436474", "14341114 176 18333734615044539781", "15048467 5 18131351895609278241", "15196674 1 18336546113526652059", "15375358 24 18409731763618994603", "19141452 34 18336264630440184695", "200 152 18060134358234879383", "20645477 70 18341894057012837894", "21033648 29 17677312988235279325", "21267235 1 18336549322510761386", "21279426 13 18118398450048148661", "23402539 116 18410567410063053351", "23402655 69 18272366482037261359", "23536379 177 18131350800334530411", "23557571 272 17531526486196532852", "23559900 14 18335980956360941368", "26918003 58 18410855473150337459", "29717793 49 17346323682762655924", "3004659 81 18040997307235960250", "335352 9 18409167714285736718", "34934 24 18410288142409674634", "350125 39 18335421257661333589", "351380 180 18408038528560029339", "3545911 37 18334858315933245700", "4072396 5 18341041957002307346", "4073 2 18041284369110828075", "4214541 1 18334855017556747845", "42630746 31 18060140916623787934", "4340502 62 16443345364367795715", "5104073 3 18335418023281330955", "542803 24 18059855065038167185", "59755656 215 18337395946158518798", "8272917 22 18130793321589514095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 1327, 10, -2 }, { 173, 10, -2 }, { 76, 10, -2 }, { 1258, 10, -2 }, { 5, 10, -2 }, { 6, 10, -2 }, { 237, 10, -2 }, { -212, 10, -2 }, { -101, 10, -2 }, { 7, 10, -2 }, { 16, 10, -2 }, { -11, 10, -2 }, { 33, 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 { 852624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2115, 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 { 2, 3, 7, 6, 8, 1, 4, 9, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.57", "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 -0.36", "30 0.15", "4 -0.48", "5 0.72", "6 -0.14", "7 0.09", "8 0.54", "9 0.12" } }, { 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 { 34, 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 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 6 7 10 11 14 15 rings", "6 9 12 13 16 17 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 1 } } }