PC-Compounds ::= { { id { id cid 3071 }, 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, 30, 31, 32, 33 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 8, 10, 24, 9, 11, 25, 4, 5, 20, 21, 6, 10, 7, 11, 8, 12, 9, 13, 14, 15, 22, 23, 16, 26, 17, 27, 18, 28, 19, 29, 18, 30, 19, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { -22633, 10, -4 }, { 226, 10, -2 }, { -17, 10, -4 }, { -10777, 10, -4 }, { 11066, 10, -4 }, { -22656, 10, -4 }, { 22621, 10, -4 }, { -29916, 10, -4 }, { 29882, 10, -4 }, { -11052, 10, -4 }, { 11018, 10, -4 }, { -27943, 10, -4 }, { 27909, 10, -4 }, { -4225, 10, -3 }, { 42216, 10, -4 }, { -40269, 10, -4 }, { 40236, 10, -4 }, { -47295, 10, -4 }, { 47262, 10, -4 }, { -425, 10, -3 }, { 4408, 10, -4 }, { -4068, 10, -4 }, { 4005, 10, -4 }, { -25439, 10, -4 }, { 25405, 10, -4 }, { -22612, 10, -4 }, { 22576, 10, -4 }, { -47727, 10, -4 }, { 47693, 10, -4 }, { -44397, 10, -4 }, { 44363, 10, -4 }, { -56852, 10, -4 }, { 56819, 10, -4 } }, y { { 21103, 10, -4 }, { -21084, 10, -4 }, { 1, 10, -3 }, { 6209, 10, -4 }, { -6374, 10, -4 }, { -138, 10, -4 }, { 158, 10, -4 }, { 9424, 10, -4 }, { -9405, 10, -4 }, { 19259, 10, -4 }, { -19239, 10, -4 }, { -13142, 10, -4 }, { 13162, 10, -4 }, { 6623, 10, -4 }, { -6604, 10, -4 }, { -16089, 10, -4 }, { 16108, 10, -4 }, { -6343, 10, -4 }, { 6363, 10, -4 }, { -7604, 10, -4 }, { 751, 10, -3 }, { 2741, 10, -3 }, { -27359, 10, -4 }, { 29779, 10, -4 }, { -29761, 10, -4 }, { -20863, 10, -4 }, { 20882, 10, -4 }, { 14202, 10, -4 }, { -14184, 10, -4 }, { -261, 10, -2 }, { 2612, 10, -3 }, { -8849, 10, -4 }, { 8869, 10, -4 } }, z { { 3524, 10, -4 }, { 3522, 10, -4 }, { -15889, 10, -4 }, { -789, 10, -3 }, { -7651, 10, -4 }, { -3296, 10, -4 }, { -3296, 10, -4 }, { 3836, 10, -4 }, { 3835, 10, -4 }, { -354, 10, -3 }, { -3542, 10, -4 }, { -4523, 10, -4 }, { -4523, 10, -4 }, { 9826, 10, -4 }, { 9825, 10, -4 }, { 1416, 10, -4 }, { 1416, 10, -4 }, { 8475, 10, -4 }, { 8475, 10, -4 }, { -22578, 10, -4 }, { -22584, 10, -4 }, { -4826, 10, -4 }, { -4854, 10, -4 }, { 7881, 10, -4 }, { 788, 10, -3 }, { -9995, 10, -4 }, { -9994, 10, -4 }, { 15324, 10, -4 }, { 15323, 10, -4 }, { 501, 10, -4 }, { 501, 10, -4 }, { 13007, 10, -4 }, { 13008, 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 "00000BFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 331721, 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 { 40782, 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 { "10366900 7 18113908177646190720", "10447042 23 18335974372361037487", "11132069 177 18342459240048117973", "12251169 10 18410573950796987743", "12363563 72 15430038746712564655", "12403814 3 18341609313597435893", "12633257 1 18266741289964830313", "12670545 2 10809336733280603768", "13140716 1 18050287269092261898", "13224815 77 18410575088958046397", "13544653 18 18040998470744621743", "13549 16 9223236242889602628", "13693222 15 18259704497183175141", "14081887 123 18342737420869308729", "14178342 30 18188773816648677460", "14223421 5 18338517421921505318", "14289901 80 18410855434358358411", "14341114 176 18411421674694682074", "14341114 328 18341898518966536456", "14787075 74 18266457787758280739", "14849402 71 18266735965351050416", "15099037 51 9367358028177734217", "15210252 30 13830131702525645530", "17349148 13 17385448742842616846", "17492 89 18336825286428000155", "17870717 6 11963667768527835225", "1798214 20 11314025773232972000", "1813 80 17240492394296461765", "19050596 39 18410293609691649529", "19862831 5 9223231849148627892", "20261772 1 18343300409430183678", "21065198 48 18410856542459920545", "21065199 12 18338517434790576251", "21069387 34 14851606582977127917", "21756936 100 18059003021316372932", "21864079 5 15769768027016480849", "22646028 28 15719396117993034491", "22854114 59 18408319995226250300", "23559900 14 18127415544469962527", "25 1 12607409901083427972", "251288 83 17894632560844399042", "26918003 58 17967248715431984251", "2838139 119 14115847349956042179", "3797600 57 18131635603488908976", "392239 28 18339081621731580626", "5104073 3 18338798918357222249", "5283173 99 17896583030443736589", "5312544 6 17900828454727649828", "5374978 207 18409733950047251825", "6442390 28 18271528701622490078", "7064713 232 18272371966499553809", "7097593 13 18047470019723157250", "90316 7 18263654987202771141", "9709674 26 18335709316606533739", "9882013 296 18410574002331320337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38105, 10, -2 }, { 974, 10, -2 }, { 207, 10, -2 }, { 107, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { 1, 10, -2 }, { -407, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -28, 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 { 866794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2011, 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, 10, 6, 5, 8, 13, 12, 3, 7, 14, 2, 9, 4, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 0.03", "10 -0.3", "11 -0.3", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "22 0.15", "23 0.15", "24 0.27", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.18", "5 -0.18", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "8", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 1 4 6 8 10 rings", "5 2 5 7 9 11 rings", "6 6 8 12 14 16 18 rings", "6 7 9 13 15 17 19 rings" } } }, count { heavy-atom 19, 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 } } }