PC-Compounds ::= { { id { id cid 6508 }, 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 }, element { o, o, o, o, o, o, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 21, 10, 22, 11, 23, 12, 24, 13, 25, 13, 8, 9, 13, 10, 14, 15, 11, 16, 17, 12, 18, 12, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 9, below 19, parity counterclockwise, 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 }, conformers { { x { { -10059, 10, -4 }, { 19533, 10, -4 }, { 13534, 10, -4 }, { 32527, 10, -4 }, { -25129, 10, -4 }, { -33733, 10, -4 }, { -9794, 10, -4 }, { -1946, 10, -4 }, { -3827, 10, -4 }, { 13029, 10, -4 }, { 11226, 10, -4 }, { 18803, 10, -4 }, { -24164, 10, -4 }, { -3299, 10, -4 }, { -5791, 10, -4 }, { -8921, 10, -4 }, { -5449, 10, -4 }, { 14993, 10, -4 }, { 15159, 10, -4 }, { 18555, 10, -4 }, { -13045, 10, -4 }, { 15789, 10, -4 }, { 9636, 10, -4 }, { 36015, 10, -4 }, { -34453, 10, -4 } }, y { { 698, 10, -3 }, { -22704, 10, -4 }, { 20435, 10, -4 }, { 1947, 10, -4 }, { -7764, 10, -4 }, { 1223, 10, -4 }, { 864, 10, -4 }, { -12259, 10, -4 }, { 10662, 10, -4 }, { -10039, 10, -4 }, { 1283, 10, -3 }, { -475, 10, -4 }, { -1699, 10, -4 }, { -18066, 10, -4 }, { -18677, 10, -4 }, { 20349, 10, -4 }, { 7031, 10, -4 }, { -6299, 10, -4 }, { 18898, 10, -4 }, { -5341, 10, -4 }, { 363, 10, -4 }, { -28506, 10, -4 }, { 15668, 10, -4 }, { 7969, 10, -4 }, { -9538, 10, -4 } }, z { { 14748, 10, -4 }, { 3647, 10, -4 }, { 5511, 10, -4 }, { -27, 10, -2 }, { -13689, 10, -4 }, { 541, 10, -3 }, { 1909, 10, -4 }, { 2469, 10, -4 }, { -8299, 10, -4 }, { 4706, 10, -4 }, { -6353, 10, -4 }, { -5754, 10, -4 }, { -1605, 10, -4 }, { -6755, 10, -4 }, { 10511, 10, -4 }, { -7413, 10, -4 }, { -18524, 10, -4 }, { 1482, 10, -3 }, { -14585, 10, -4 }, { -15586, 10, -4 }, { 21219, 10, -4 }, { 10495, 10, -4 }, { 13025, 10, -4 }, { -9491, 10, -4 }, { -16165, 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 "0000196C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 279952, 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 { 60985, 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 { "12423570 1 17620762682413741962", "12897270 3 18261386784475816255", "12932764 1 18342174475279601773", "14128692 85 18201150044258958047", "14817 1 9101310776053140960", "15775835 57 18410300228236324357", "16945 1 18336819870441675151", "20201158 50 17894633642796479402", "21040471 1 17901956566526338076", "23235685 24 17895196652916385740", "23419403 2 15369435792004227578", "23552423 10 18341327911381708405", "241688 4 17973160621766143136", "2748010 2 18045210549303239574", "29004967 10 18040159508733321761", "5084963 1 18263369246758571876", "528886 8 18260265265504122137", "53812653 166 18336267941680362048", "63268167 104 18408606928795177363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23232, 10, -2 }, { 398, 10, -2 }, { 171, 10, -2 }, { 103, 10, -2 }, { 12, 10, -1 }, { 22, 10, -2 }, { 2, 10, -2 }, { 41, 10, -2 }, { -29, 10, -2 }, { -113, 10, -2 }, { 15, 10, -2 }, { 41, 10, -2 }, { -13, 10, -2 }, { -24, 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 { 475101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1326, 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, 4, 8, 7, 6, 3, 2, 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 { "16", "1 -0.68", "10 0.28", "11 0.28", "12 0.28", "13 0.66", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "25 0.5", "3 -0.68", "4 -0.68", "5 -0.65", "6 -0.57", "7 0.34" } }, { 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 { 22, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 13 anion", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 } } }