PC-Compounds ::= { { id { id cid 7381 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11 }, aid2 { 10, 25, 12, 26, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 10, 22, 11, 23, 12, 12, 24 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 23843, 10, -4 }, { 34547, 10, -4 }, { -21404, 10, -4 }, { -6154, 10, -4 }, { -27491, 10, -4 }, { -27487, 10, -4 }, { -25792, 10, -4 }, { 1849, 10, -4 }, { -1241, 10, -4 }, { 15683, 10, -4 }, { 12593, 10, -4 }, { 21055, 10, -4 }, { -38323, 10, -4 }, { -25908, 10, -4 }, { -2311, 10, -3 }, { -25909, 10, -4 }, { -38318, 10, -4 }, { -231, 10, -2 }, { -36735, 10, -4 }, { -22278, 10, -4 }, { -22269, 10, -4 }, { -1839, 10, -4 }, { -7626, 10, -4 }, { 16646, 10, -4 }, { 33072, 10, -4 }, { 3642, 10, -3 } }, y { { -191, 10, -2 }, { 6554, 10, -4 }, { -797, 10, -4 }, { 1173, 10, -4 }, { 5754, 10, -4 }, { 5762, 10, -4 }, { -15617, 10, -4 }, { -9975, 10, -4 }, { 13986, 10, -4 }, { -8191, 10, -4 }, { 1577, 10, -3 }, { 4681, 10, -4 }, { 4114, 10, -4 }, { 1659, 10, -3 }, { 1568, 10, -4 }, { 16598, 10, -4 }, { 4119, 10, -4 }, { 1584, 10, -4 }, { -16427, 10, -4 }, { -20946, 10, -4 }, { -20941, 10, -4 }, { -20155, 10, -4 }, { 22753, 10, -4 }, { 25854, 10, -4 }, { -16016, 10, -4 }, { 16099, 10, -4 } }, z { { 9, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -5, 10, -4 }, { -12586, 10, -4 }, { 12586, 10, -4 }, { 7, 10, -4 }, { -8, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { -13039, 10, -4 }, { -12841, 10, -4 }, { -21726, 10, -4 }, { 12833, 10, -4 }, { 13045, 10, -4 }, { 21726, 10, -4 }, { 11, 10, -4 }, { -8907, 10, -4 }, { 8921, 10, -4 }, { -8, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { 14, 10, -4 }, { 3, 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 "00001CD500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 392886, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20301, 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 17677591151733623719", "12423570 1 9759291214304150265", "124424 183 17531508928444118120", "12524768 44 18341054003905576599", "12897270 3 18410851087851597549", "12932764 1 17967254161149984643", "14144814 61 18341896281393979259", "14325111 11 18338797917814659104", "15219456 202 18187363194933261669", "15775835 57 18408889555076285501", "16945 1 18410855468844969764", "17844478 74 17749685033950404089", "200 152 18058721541833594655", "20201158 50 18335415785571752799", "20645477 70 18338228267934127295", "23402655 69 18267284492481940941", "23552423 10 18335143119546540575", "2748010 2 18409166580234872934", "29004967 10 18333454243906040368", "3248919 1 17989202612253093127", "369184 2 18408604743031350555", "5084963 1 18191021407647542041", "528886 8 18412541020138507185", "63268167 104 18411416202563436113", "8030462 33 17917705812221435505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 477, 10, -2 }, { 168, 10, -2 }, { 88, 10, -2 }, { 41, 10, -2 }, { 36, 10, -2 }, { 0, 10, 0 }, { 24, 10, -2 }, { 0, 10, 0 }, { 44, 10, -2 }, { 0, 10, 0 }, { -77, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 488382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "14", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "2 -0.53", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.45", "3 0.14", "4 -0.14", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "4", "1 1 donor", "1 2 donor", "4 3 5 6 7 hydrophobe", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 10 } } }