PC-Compounds ::= { { id { id cid 676489 }, 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 { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 8, 11, 24, 11, 5, 6, 13, 7, 9, 8, 11, 12, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 4, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 12, parity clockwise, 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 { { -11147, 10, -4 }, { 3228, 10, -3 }, { 2673, 10, -3 }, { 607, 10, -4 }, { -12956, 10, -4 }, { 9442, 10, -4 }, { -20491, 10, -4 }, { 6837, 10, -4 }, { -20613, 10, -4 }, { -3419, 10, -3 }, { 23501, 10, -4 }, { 7659, 10, -4 }, { 699, 10, -4 }, { -21687, 10, -4 }, { -1495, 10, -3 }, { 11387, 10, -4 }, { 1041, 10, -3 }, { -14712, 10, -4 }, { -30107, 10, -4 }, { -2276, 10, -3 }, { -40628, 10, -4 }, { -3394, 10, -3 }, { -39285, 10, -4 }, { 4158, 10, -3 } }, y { { -14159, 10, -4 }, { -7508, 10, -4 }, { 13613, 10, -4 }, { 8554, 10, -4 }, { 3013, 10, -4 }, { -2671, 10, -4 }, { 2943, 10, -4 }, { -14014, 10, -4 }, { 11279, 10, -4 }, { -3345, 10, -4 }, { 2296, 10, -4 }, { -5754, 10, -4 }, { 15621, 10, -4 }, { 13198, 10, -4 }, { -2503, 10, -4 }, { -12229, 10, -4 }, { -23627, 10, -4 }, { 12535, 10, -4 }, { 6731, 10, -4 }, { 21343, 10, -4 }, { 2059, 10, -4 }, { -13897, 10, -4 }, { -2962, 10, -4 }, { -4448, 10, -4 } }, z { { -8316, 10, -4 }, { 5367, 10, -4 }, { -1165, 10, -4 }, { -382, 10, -4 }, { -2228, 10, -4 }, { 3115, 10, -4 }, { 11111, 10, -4 }, { -6664, 10, -4 }, { -12595, 10, -4 }, { 9629, 10, -4 }, { 2127, 10, -4 }, { 13498, 10, -4 }, { 6958, 10, -4 }, { 14847, 10, -4 }, { 18862, 10, -4 }, { -16466, 10, -4 }, { -2856, 10, -4 }, { -21766, 10, -4 }, { -15607, 10, -4 }, { -8807, 10, -4 }, { 2642, 10, -4 }, { 6799, 10, -4 }, { 19335, 10, -4 }, { 4761, 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 "000A528900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 152575, 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 { 35576, 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 { "10219947 1 18410301323769437369", "10857977 72 17822017527227551273", "12138202 97 17532356592212062863", "12716758 59 13326856612824133277", "12932764 1 18335978744457909140", "13024252 1 16515675646222165903", "14325111 11 18272373087306572424", "15310529 11 17967531285335250432", "15775835 57 18340491178685496296", "16945 1 18201436947995138038", "17844478 74 18114187436203537569", "18175812 5 18114184120588921045", "19837323 101 16200433580653514287", "21028194 46 18273493468259593386", "21040471 1 17917712392032302694", "23235685 24 17989208144218248331", "23552423 10 18337661001643944934", "2748010 2 17695063297621143086", "276578 36 17202785721064215867", "3248919 1 17417805162751255732", "369184 2 17967245403679779225", "5084963 1 18341879827358586806", "528862 383 18058174929524583207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2135, 10, -1 }, { 469, 10, -2 }, { 14, 10, -1 }, { 112, 10, -2 }, { 113, 10, -2 }, { 34, 10, -2 }, { 8, 10, -2 }, { -62, 10, -2 }, { -134, 10, -2 }, { 16, 10, -2 }, { 38, 10, -2 }, { -81, 10, -2 }, { -9, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 409825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1327, 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, 7, 4, 12, 10, 6, 9, 11, 5, 2, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.46", "11 0.66", "13 0.36", "2 -0.65", "24 0.5", "3 -0.57", "4 -0.9", "5 0.5", "6 0.33", "8 0.23" } }, { 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 { 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 11 anion", "5 1 4 5 6 8 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }