PC-Compounds ::= { { id { id cid 3862 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13 }, aid2 { 11, 23, 12, 24, 11, 14, 7, 9, 10, 8, 20, 21, 8, 15, 16, 11, 17, 12, 18, 13, 19, 14, 14, 22 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 11, below 17, 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 }, conformers { { x { { -15052, 10, -4 }, { 24253, 10, -4 }, { -29655, 10, -4 }, { 38371, 10, -4 }, { 132, 10, -4 }, { -37277, 10, -4 }, { -13455, 10, -4 }, { -23802, 10, -4 }, { 6168, 10, -4 }, { 7715, 10, -4 }, { -23342, 10, -4 }, { 18723, 10, -4 }, { 20366, 10, -4 }, { 26854, 10, -4 }, { -1556, 10, -3 }, { -14315, 10, -4 }, { -2234, 10, -3 }, { -17, 10, -3 }, { 2522, 10, -4 }, { -38154, 10, -4 }, { -38804, 10, -4 }, { 25964, 10, -4 }, { -14798, 10, -4 }, { 33356, 10, -4 } }, y { { -10118, 10, -4 }, { -20168, 10, -4 }, { -16842, 10, -4 }, { -275, 10, -4 }, { 7419, 10, -4 }, { 9375, 10, -4 }, { 10386, 10, -4 }, { 6791, 10, -4 }, { -47, 10, -2 }, { 16892, 10, -4 }, { -7888, 10, -4 }, { -8014, 10, -4 }, { 15103, 10, -4 }, { 2039, 10, -4 }, { 4923, 10, -4 }, { 21026, 10, -4 }, { 12793, 10, -4 }, { -11594, 10, -4 }, { 26211, 10, -4 }, { 19228, 10, -4 }, { 4205, 10, -4 }, { 2271, 10, -3 }, { -19599, 10, -4 }, { -20212, 10, -4 } }, z { { -15758, 10, -4 }, { 7919, 10, -4 }, { 249, 10, -4 }, { -6288, 10, -4 }, { 4957, 10, -4 }, { 3721, 10, -4 }, { 9363, 10, -4 }, { -131, 10, -3 }, { 802, 10, -3 }, { -177, 10, -3 }, { -5207, 10, -4 }, { 4686, 10, -4 }, { -5793, 10, -4 }, { -2788, 10, -4 }, { 18667, 10, -4 }, { 11961, 10, -4 }, { -10365, 10, -4 }, { 13496, 10, -4 }, { -3719, 10, -4 }, { 6191, 10, -4 }, { 12379, 10, -4 }, { -11076, 10, -4 }, { -18259, 10, -4 }, { 4486, 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 "00000F1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 236061, 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 { 45729, 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 { "11031198 65 17822022994525844188", "12932764 1 18410290298282816697", "14128692 85 18343301504514955760", "14993402 34 18270963444939080989", "15279307 12 18411704266109902907", "15375462 189 18410579478430531825", "15775835 57 18334019380045242701", "16945 1 18261105288019202024", "18186145 218 18187080689301686564", "18619055 16 18264762182035922393", "19422 9 18340777047445230533", "19786989 88 16298968540038057942", "20279233 1 16128371566919996460", "20645476 183 18411702084493259615", "232386 152 17988634203485681990", "23402539 116 18409449181379199540", "23402655 69 18187647968366078773", "23552423 10 18337669836117203641", "23559900 14 17561082489197838552", "23598291 2 18265049146007230675", "2748010 2 16105312974504172760", "465052 167 17842847895882208831", "528886 8 18260829297678753344", "63268167 104 18261392213261880176", "7832392 63 18410292497469777809", "9939556 21 18409730655744188105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25467, 10, -2 }, { 558, 10, -2 }, { 178, 10, -2 }, { 1, 10, 0 }, { 71, 10, -2 }, { 24, 10, -2 }, { -13, 10, -2 }, { 65, 10, -2 }, { -6, 10, -1 }, { -15, 10, -2 }, { 8, 10, -2 }, { 12, 10, -2 }, { 14, 10, -2 }, { -84, 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 { 522782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1455, 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 { 1, 14, 10, 5, 17, 15, 11, 4, 9, 7, 6, 12, 13, 8, 3, 16, 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 { "21", "1 -0.65", "10 -0.05", "11 0.66", "12 0.09", "13 -0.14", "14 0.54", "18 0.15", "19 0.15", "2 -0.53", "20 0.36", "21 0.36", "22 0.15", "23 0.5", "24 0.45", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.99", "7 0.37", "8 0.33", "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 { 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "3 1 3 11 anion", "6 5 9 10 12 13 14 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 2 } } }