PC-Compounds ::= { { id { id cid 57189960 }, 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 }, element { cl, o, o, 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, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 13, 14, 14, 14 }, aid2 { 12, 10, 27, 10, 5, 6, 10, 15, 9, 16, 17, 7, 8, 12, 18, 13, 19, 20, 21, 22, 12, 13, 14, 23, 24, 25, 26 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 15, 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 }, conformers { { x { { 26834, 10, -4 }, { -37375, 10, -4 }, { -17683, 10, -4 }, { -1745, 10, -3 }, { -22977, 10, -4 }, { -2261, 10, -4 }, { 4669, 10, -4 }, { 473, 10, -3 }, { -18013, 10, -4 }, { -23795, 10, -4 }, { 25584, 10, -4 }, { 18591, 10, -4 }, { 18652, 10, -4 }, { 40495, 10, -4 }, { -20834, 10, -4 }, { -20415, 10, -4 }, { -33937, 10, -4 }, { -75, 10, -3 }, { -524, 10, -4 }, { -20373, 10, -4 }, { -7206, 10, -4 }, { -22849, 10, -4 }, { 23931, 10, -4 }, { 43925, 10, -4 }, { 45011, 10, -4 }, { 44298, 10, -4 }, { -41414, 10, -4 } }, y { { 1313, 10, -3 }, { 9443, 10, -4 }, { 20648, 10, -4 }, { -3735, 10, -4 }, { -10685, 10, -4 }, { -2914, 10, -4 }, { 3898, 10, -4 }, { -8979, 10, -4 }, { -25006, 10, -4 }, { 10064, 10, -4 }, { -1418, 10, -4 }, { 4644, 10, -4 }, { -823, 10, -3 }, { -859, 10, -4 }, { -9374, 10, -4 }, { -499, 10, -3 }, { -10964, 10, -4 }, { 8635, 10, -4 }, { -14327, 10, -4 }, { -30959, 10, -4 }, { -25386, 10, -4 }, { -29728, 10, -4 }, { -13018, 10, -4 }, { 9516, 10, -4 }, { -5613, 10, -4 }, { -6114, 10, -4 }, { 18341, 10, -4 } }, z { { 19122, 10, -4 }, { -426, 10, -3 }, { -4601, 10, -4 }, { -2563, 10, -4 }, { 10043, 10, -4 }, { -3027, 10, -4 }, { 6978, 10, -4 }, { -13464, 10, -4 }, { 116, 10, -2 }, { -3899, 10, -4 }, { -3885, 10, -4 }, { 6551, 10, -4 }, { -13893, 10, -4 }, { -4704, 10, -4 }, { -1137, 10, -3 }, { 19062, 10, -4 }, { 9662, 10, -4 }, { 15131, 10, -4 }, { -21329, 10, -4 }, { 2722, 10, -4 }, { 13262, 10, -4 }, { 20214, 10, -4 }, { -22098, 10, -4 }, { -5407, 10, -4 }, { 4067, 10, -4 }, { -13534, 10, -4 }, { -5118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368A64800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 288969, 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 { 25431, 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 { "12138202 97 18334857199526832471", "124424 183 18271524204691146982", "12500047 106 18260545610809819690", "12716758 59 18262244321920185579", "12932764 1 18202284740422483054", "13294875 104 17401468365350996625", "13538477 17 17531242872341847977", "13764800 53 18261398840623193297", "13898156 1 16950571012026422987", "14289901 80 18041847345440194512", "15219456 202 18130785702296178376", "15279307 12 17313383404989418722", "15653759 3 18410858788981121378", "15775835 57 16732704934676880085", "15852999 172 18336264540077138047", "16945 1 18187357744456187177", "17844478 74 18270974551544907026", "18175812 5 18343301500167150124", "18219364 16 17632296838841457354", "18534176 82 18408892836336406127", "19026448 5 17603591854800434334", "19049666 15 18269565944011248338", "200 152 16128649752257648775", "20201158 50 17988363676196005726", "20715346 28 18201154472443982832", "21061003 4 17631476542995473994", "21639500 275 16845279579696221008", "21930827 45 18334298656146358259", "22112679 90 16877937282527653606", "23236772 104 16515695480112113441", "23402539 116 18334851706521844655", "23402655 69 17417242109909069157", "23493267 7 18408889516585123312", "23526113 38 18058174925150462294", "23557571 272 18336840799833152309", "23559900 14 18335703819807627758", "23598294 1 17822590398455284211", "25 1 17914056395658530837", "25610 171 18335139825549386665", "2748010 2 17345184713470687614", "276578 36 17896324601928654593", "305870 269 17680707017225754629", "6049 1 18270969058498084936", "63268167 104 16702014318334804034", "77492 1 16587743161407765755", "81228 2 18261683678860068139", "88987 49 18113894991758903763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27824, 10, -2 }, { 56, 10, -1 }, { 179, 10, -2 }, { 148, 10, -2 }, { 117, 10, -2 }, { 3, 10, -2 }, { -42, 10, -2 }, { -88, 10, -2 }, { -8, 10, -2 }, { -91, 10, -2 }, { -39, 10, -2 }, { 21, 10, -2 }, { 18, 10, -2 }, { 189, 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 { 562647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 4, 15, 19, 11, 20, 5, 22, 7, 18, 21, 12, 13, 16, 10, 17, 3, 24, 9, 25, 23, 8, 6, 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 { "16", "1 -0.18", "10 0.66", "11 -0.14", "12 0.18", "13 -0.15", "14 0.14", "18 0.15", "19 0.15", "2 -0.65", "23 0.15", "27 0.5", "3 -0.57", "4 0.2", "6 -0.14", "7 -0.15", "8 -0.15" } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 10 anion", "6 6 7 8 11 12 13 rings" } } }, count { heavy-atom 14, 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 } } }