PC-Compounds ::= { { id { id cid 2758 }, 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, 29 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 3, 4, 4, 5, 6, 12, 7, 8, 9, 10, 11, 7, 13, 14, 8, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 27, 28, 29 }, conformers { { x { { -266, 10, -4 }, { -8182, 10, -4 }, { 12002, 10, -4 }, { -12129, 10, -4 }, { 588, 10, -4 }, { 586, 10, -4 }, { 12279, 10, -4 }, { 12278, 10, -4 }, { 23555, 10, -4 }, { -20357, 10, -4 }, { -20354, 10, -4 }, { -17032, 10, -4 }, { -5204, 10, -4 }, { 4423, 10, -4 }, { 4421, 10, -4 }, { -5205, 10, -4 }, { 21763, 10, -4 }, { 1132, 10, -3 }, { 11319, 10, -4 }, { 21762, 10, -4 }, { 33255, 10, -4 }, { 23054, 10, -4 }, { 23054, 10, -4 }, { -29293, 10, -4 }, { -23523, 10, -4 }, { -14488, 10, -4 }, { -29289, 10, -4 }, { -14484, 10, -4 }, { -23524, 10, -4 } }, y { { -1189, 10, -3 }, { 11397, 10, -4 }, { -4308, 10, -4 }, { -3664, 10, -4 }, { 14396, 10, -4 }, { 144, 10, -2 }, { 4485, 10, -4 }, { 449, 10, -3 }, { -14263, 10, -4 }, { -7526, 10, -4 }, { -7519, 10, -4 }, { 17855, 10, -4 }, { 13788, 10, -4 }, { 24665, 10, -4 }, { 2467, 10, -3 }, { 13797, 10, -4 }, { 9921, 10, -4 }, { -1782, 10, -4 }, { -1775, 10, -4 }, { 9926, 10, -4 }, { -919, 10, -3 }, { -20809, 10, -4 }, { -20806, 10, -4 }, { -1279, 10, -4 }, { -18011, 10, -4 }, { -6753, 10, -4 }, { -1269, 10, -4 }, { -6745, 10, -4 }, { -18003, 10, -4 } }, z { { -1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 12312, 10, -4 }, { -12306, 10, -4 }, { 12647, 10, -4 }, { -12646, 10, -4 }, { -3, 10, -4 }, { 12386, 10, -4 }, { -1239, 10, -3 }, { 4, 10, -4 }, { 21589, 10, -4 }, { 11854, 10, -4 }, { -11845, 10, -4 }, { -21584, 10, -4 }, { 13479, 10, -4 }, { 21601, 10, -4 }, { -21602, 10, -4 }, { -13477, 10, -4 }, { -2, 10, -4 }, { 8772, 10, -4 }, { -878, 10, -3 }, { 13365, 10, -4 }, { 11846, 10, -4 }, { 21592, 10, -4 }, { -13368, 10, -4 }, { -21595, 10, -4 }, { -11855, 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 "00000AC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 383875, 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 { 15223, 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 15118964766758913508", "13024252 1 14203404797501060330", "137420 1 12310392494010875493", "14128692 85 18262256485309817894", "14817 1 12950157061421788961", "16945 1 18266740358220859072", "20653085 51 13407646455264382238", "20653091 64 17558557051968513835", "21922407 69 16414352462667106187", "29004967 10 17968669322698254968", "369184 2 17415261850659446106", "5084963 1 17614563635845719653", "528886 8 17895481323327503141" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 252, 10, -2 }, { 157, 10, -2 }, { 148, 10, -2 }, { 7, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -128, 10, -2 }, { 0, 10, 0 }, { -2, 10, -1 }, { 0, 10, 0 }, { 2, 10, -1 }, { 31, 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 { 456662, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 128, 10, 0 } } } } }, 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 "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.56", "3 0.28", "4 0.28" } }, { 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 { 12, 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 { "3", "1 1 acceptor", "3 4 10 11 hydrophobe", "8 1 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 11, 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 1 } } }