PC-Compounds ::= { { id { id cid 5486971 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 28, 11, 8, 26, 27, 5, 7, 8, 12, 6, 13, 14, 9, 10, 15, 11, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 8, 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, 25, 26, 27, 28 }, conformers { { x { { 18432, 10, -4 }, { 29735, 10, -4 }, { 10237, 10, -4 }, { -983, 10, -4 }, { -1492, 10, -3 }, { -25658, 10, -4 }, { 5844, 10, -4 }, { 7596, 10, -4 }, { -28129, 10, -4 }, { -21457, 10, -4 }, { 19302, 10, -4 }, { -2268, 10, -4 }, { -14022, 10, -4 }, { -18784, 10, -4 }, { -3499, 10, -3 }, { 707, 10, -3 }, { 477, 10, -4 }, { 17164, 10, -4 }, { 2597, 10, -4 }, { -30635, 10, -4 }, { -19443, 10, -4 }, { -36536, 10, -4 }, { -17187, 10, -4 }, { -15308, 10, -4 }, { -30602, 10, -4 }, { 16352, 10, -4 }, { 1601, 10, -4 }, { 2715, 10, -3 } }, y { { 15483, 10, -4 }, { 8376, 10, -4 }, { -25703, 10, -4 }, { -5179, 10, -4 }, { -9944, 10, -4 }, { 1005, 10, -4 }, { 4584, 10, -4 }, { -17649, 10, -4 }, { 8785, 10, -4 }, { 10678, 10, -4 }, { 9562, 10, -4 }, { -3, 10, -3 }, { -15214, 10, -4 }, { -173, 10, -2 }, { -3944, 10, -4 }, { 92, 10, -4 }, { 13925, 10, -4 }, { -14579, 10, -4 }, { -23863, 10, -4 }, { 1972, 10, -4 }, { 14719, 10, -4 }, { 15693, 10, -4 }, { 20045, 10, -4 }, { 6071, 10, -4 }, { 13908, 10, -4 }, { -33463, 10, -4 }, { -29958, 10, -4 }, { 187, 10, -2 } }, z { { -11324, 10, -4 }, { 7101, 10, -4 }, { 4458, 10, -4 }, { -4272, 10, -4 }, { 492, 10, -4 }, { 2153, 10, -4 }, { 5488, 10, -4 }, { -7419, 10, -4 }, { -10776, 10, -4 }, { 13264, 10, -4 }, { 835, 10, -4 }, { -13876, 10, -4 }, { 10075, 10, -4 }, { -6691, 10, -4 }, { 5126, 10, -4 }, { 15403, 10, -4 }, { 661, 10, -3 }, { -11783, 10, -4 }, { -14941, 10, -4 }, { -18972, 10, -4 }, { -13798, 10, -4 }, { -9495, 10, -4 }, { 9593, 10, -4 }, { 21043, 10, -4 }, { 18438, 10, -4 }, { 1945, 10, -4 }, { 7784, 10, -4 }, { -14466, 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 "0053B97B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 209502, 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 { 35896, 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 { "1 1 18411976962173311238", "15775835 57 18202281420228153361", "16945 1 18336832978697693262", "20653091 64 18268717108292193339", "21028194 46 18337106877431351537", "21040471 1 18198065970083064126", "21130352 189 17973718074066440975", "230 275 18341899575549577037", "23552423 10 18340774732558253547", "305870 269 18412545383899067928", "5084963 1 18263358255963570121", "528862 383 18337944597923049658", "81228 2 17547574141951158674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 406, 10, -2 }, { 203, 10, -2 }, { 112, 10, -2 }, { 76, 10, -2 }, { 118, 10, -2 }, { -6, 10, -2 }, { -184, 10, -2 }, { 0, 10, 0 }, { -115, 10, -2 }, { 3, 10, -2 }, { 32, 10, -2 }, { -31, 10, -2 }, { -17, 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 { 388721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 131, 10, 0 } } } } }, 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 { 6, 2, 7, 11, 4, 10, 8, 1, 9, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.65", "11 0.66", "2 -0.57", "26 0.36", "27 0.36", "28 0.5", "3 -0.99", "7 0.06", "8 0.27" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 11 anion", "3 6 9 10 hydrophobe", "4 4 5 6 7 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }