PC-Compounds ::= { { id { id cid 5281654 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 23, 23, 23 }, aid2 { 9, 10, 12, 29, 14, 30, 20, 23, 13, 18, 31, 22, 32, 10, 13, 14, 11, 12, 15, 16, 17, 13, 19, 18, 24, 20, 25, 21, 26, 19, 27, 22, 22, 28, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, 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 { { -5812, 10, -4 }, { 5296, 10, -4 }, { -46067, 10, -4 }, { 45824, 10, -4 }, { -22281, 10, -4 }, { -48278, 10, -4 }, { 56822, 10, -4 }, { -2561, 10, -3 }, { 2027, 10, -4 }, { -19372, 10, -4 }, { 16384, 10, -4 }, { -2748, 10, -4 }, { -1736, 10, -3 }, { -39483, 10, -4 }, { -26979, 10, -4 }, { 24457, 10, -4 }, { 21911, 10, -4 }, { -40832, 10, -4 }, { -47069, 10, -4 }, { 38046, 10, -4 }, { 35499, 10, -4 }, { 43566, 10, -4 }, { 52059, 10, -4 }, { -22143, 10, -4 }, { 20223, 10, -4 }, { 15748, 10, -4 }, { -57867, 10, -4 }, { 39739, 10, -4 }, { -469, 10, -4 }, { -39817, 10, -4 }, { -57649, 10, -4 }, { 60808, 10, -4 }, { 44499, 10, -4 }, { 58521, 10, -4 }, { 58196, 10, -4 } }, y { { -8939, 10, -4 }, { 26164, 10, -4 }, { 17783, 10, -4 }, { -5629, 10, -4 }, { 28316, 10, -4 }, { -29639, 10, -4 }, { -8961, 10, -4 }, { 498, 10, -3 }, { 246, 10, -3 }, { -7467, 10, -4 }, { -531, 10, -4 }, { 15037, 10, -4 }, { 17115, 10, -4 }, { 5871, 10, -4 }, { -19125, 10, -4 }, { -1692, 10, -4 }, { -2201, 10, -4 }, { -18278, 10, -4 }, { -5804, 10, -4 }, { -4521, 10, -4 }, { -503, 10, -3 }, { -619, 10, -3 }, { 6281, 10, -4 }, { -28855, 10, -4 }, { -417, 10, -4 }, { -1331, 10, -4 }, { -5126, 10, -4 }, { -632, 10, -3 }, { 3399, 10, -3 }, { 25161, 10, -4 }, { -27203, 10, -4 }, { -9808, 10, -4 }, { 13564, 10, -4 }, { 10631, 10, -4 }, { 3703, 10, -4 } }, z { { -1631, 10, -4 }, { -3413, 10, -4 }, { 2138, 10, -4 }, { 17143, 10, -4 }, { -501, 10, -4 }, { 2977, 10, -4 }, { -8167, 10, -4 }, { 221, 10, -4 }, { -2467, 10, -4 }, { -255, 10, -4 }, { -3925, 10, -4 }, { -2226, 10, -4 }, { -798, 10, -4 }, { 1624, 10, -4 }, { 667, 10, -4 }, { 7394, 10, -4 }, { -16626, 10, -4 }, { 2072, 10, -4 }, { 2551, 10, -4 }, { 6013, 10, -4 }, { -18007, 10, -4 }, { -6688, 10, -4 }, { 21904, 10, -4 }, { 294, 10, -4 }, { 17335, 10, -4 }, { -25542, 10, -4 }, { 3644, 10, -4 }, { -27929, 10, -4 }, { -3025, 10, -4 }, { 1448, 10, -4 }, { 3904, 10, -4 }, { 665, 10, -4 }, { 25007, 10, -4 }, { 14214, 10, -4 }, { 30577, 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 "0050977600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792051, 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 { 50776, 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 { "10062212 137 18113622287585563379", "10319926 262 18269822139585817994", "10912923 1 17748829630820060926", "11045977 3 18059851753434025776", "11370993 144 17060070194036718571", "11545043 162 18200879479032149878", "12236239 1 17676494921566363222", "12403259 415 17847062173215408214", "12553582 1 18335427884821855155", "12616971 3 17022621948759430219", "13140716 1 18339647836567301017", "13583140 156 18057304129690565606", "13675066 3 17989770003112852359", "13782708 43 17846222120747224302", "14386348 63 17917435298027703270", "15099037 37 18342172271760775893", "15196674 1 18410580625471844157", "15880784 105 16630519635548229719", "15961568 22 18337952406923316588", "17349148 13 17385443206998959762", "17804303 29 18412830192023841585", "17844677 252 16773802476157885616", "1813 80 17749382710959975756", "18186145 218 12179842792603919972", "18222031 100 18340768238198495582", "18681886 176 18335150825662037830", "18785283 64 17772739709720941576", "19141452 34 17846503664401063959", "200 152 16370444436453271268", "20028762 73 18056765549377431463", "20600515 1 18411980239160115549", "21033648 29 17346306077354145402", "21065201 7 18340491054284406198", "21267235 1 18336558191713374555", "21728266 224 18187917383106134411", "22646028 1 17749107785829301714", "2297311 6 18341344326599170286", "23366157 5 17825394238932236213", "23402539 116 18409451370947539359", "23557571 272 18272095937768416228", "23559900 14 18270692948104364902", "2838139 119 14907068037669751649", "3004659 81 18040720298228782630", "335352 9 18409733972302641509", "3411729 13 18195244653665228040", "474 4 16951991646107380036", "5104073 3 18267596891328301203", "573450 72 18186800262006735147", "59682541 52 13696686192307217867", "602551 16 18411418410440623730", "633830 44 14045741569256280724", "67856867 119 18114467876526160340", "7495541 125 17988927765149223126", "77492 1 17531256019658734332", "9709674 26 18120661489965261995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43224, 10, -2 }, { 1181, 10, -2 }, { 228, 10, -2 }, { 132, 10, -2 }, { 457, 10, -2 }, { 58, 10, -2 }, { 2, 10, -1 }, { -42, 10, -1 }, { 284, 10, -2 }, { -349, 10, -2 }, { 2, 10, -2 }, { 276, 10, -2 }, { -7, 10, -2 }, { 86, 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 { 961999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2293, 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 "2012.02.08" }, value ivec { 1, 5, 3, 4, 2, 6 } } } } }, 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 -0.16", "10 0.08", "11 0.03", "12 0.09", "13 0.47", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.36", "5 -0.57", "6 -0.53", "7 -0.53", "8 0.09", "9 0.05" } }, { 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 { 2, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 1 8 9 10 12 13 rings", "6 11 16 17 20 21 22 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 174 } } }