PC-Compounds ::= { { id { id cid 5281678 }, 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, 34, 35, 36 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24 }, aid2 { 10, 11, 17, 24, 13, 29, 14, 30, 18, 31, 12, 21, 35, 23, 36, 10, 12, 13, 16, 14, 15, 14, 17, 19, 20, 18, 25, 18, 21, 26, 22, 27, 23, 23, 28, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 1695, 10, -4 }, { -53253, 10, -4 }, { -38384, 10, -4 }, { 13115, 10, -4 }, { -40936, 10, -4 }, { -14549, 10, -4 }, { 52465, 10, -4 }, { 6452, 10, -3 }, { -18066, 10, -4 }, { -11897, 10, -4 }, { 9618, 10, -4 }, { -9703, 10, -4 }, { -31973, 10, -4 }, { 4932, 10, -4 }, { 24001, 10, -4 }, { -19608, 10, -4 }, { -39664, 10, -4 }, { -33496, 10, -4 }, { 3157, 10, -3 }, { 30057, 10, -4 }, { 45183, 10, -4 }, { 43669, 10, -4 }, { 51232, 10, -4 }, { -60528, 10, -4 }, { -14822, 10, -4 }, { 2693, 10, -3 }, { 2429, 10, -3 }, { 48323, 10, -4 }, { -32036, 10, -4 }, { 7405, 10, -4 }, { -50287, 10, -4 }, { -712, 10, -2 }, { -57964, 10, -4 }, { -58533, 10, -4 }, { 61865, 10, -4 }, { 67602, 10, -4 } }, y { { -823, 10, -3 }, { -4143, 10, -4 }, { 18714, 10, -4 }, { 26815, 10, -4 }, { -28845, 10, -4 }, { 29075, 10, -4 }, { -6501, 10, -4 }, { -8489, 10, -4 }, { 5761, 10, -4 }, { -6706, 10, -4 }, { 3137, 10, -4 }, { 1786, 10, -3 }, { 6706, 10, -4 }, { 15726, 10, -4 }, { 9, 10, -3 }, { -18331, 10, -4 }, { -4936, 10, -4 }, { -1743, 10, -3 }, { -1796, 10, -4 }, { -912, 10, -4 }, { -468, 10, -3 }, { -3796, 10, -4 }, { -568, 10, -3 }, { -3409, 10, -4 }, { -28074, 10, -4 }, { -104, 10, -3 }, { 525, 10, -4 }, { -4563, 10, -4 }, { 26029, 10, -4 }, { 3466, 10, -3 }, { -26429, 10, -4 }, { -3175, 10, -4 }, { 5731, 10, -4 }, { -12171, 10, -4 }, { -4931, 10, -4 }, { -12866, 10, -4 } }, z { { 798, 10, -4 }, { -2965, 10, -4 }, { -2628, 10, -4 }, { 368, 10, -4 }, { -1443, 10, -4 }, { -1416, 10, -4 }, { -19846, 10, -4 }, { 5121, 10, -4 }, { -907, 10, -4 }, { -14, 10, -3 }, { 1114, 10, -4 }, { -714, 10, -4 }, { -1861, 10, -4 }, { 359, 10, -4 }, { 2128, 10, -4 }, { -329, 10, -4 }, { -2042, 10, -4 }, { -1278, 10, -4 }, { -9439, 10, -4 }, { 14658, 10, -4 }, { -8478, 10, -4 }, { 15618, 10, -4 }, { 4051, 10, -4 }, { 9271, 10, -4 }, { 265, 10, -4 }, { -1925, 10, -3 }, { 23764, 10, -4 }, { 25408, 10, -4 }, { -2306, 10, -4 }, { -335, 10, -4 }, { -2591, 10, -4 }, { 6899, 10, -4 }, { 1472, 10, -3 }, { 15521, 10, -4 }, { -17999, 10, -4 }, { -2977, 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 "0050978E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840306, 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 { 55856, 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 { "10 15 17917130781553743962", "10319926 262 18197753559116317410", "11370993 144 16917073234855628674", "12236239 1 17676487203694709456", "12390115 104 18128826231627927801", "12553582 1 18336256903551133731", "12633257 1 18412268367583791555", "12788726 201 18188203200336940833", "13140716 1 18339640169807688369", "13288520 33 18410572885692609879", "13402501 40 18059580165746655654", "13533116 47 15051738556147717038", "13540713 5 18052829332493540959", "13862211 1 18410006650537820895", "14386348 63 17989486303918114830", "14790565 3 17764032359223650169", "15196674 1 18338515378044540801", "15537594 2 18187364328936997267", "16752209 62 18334287639412747864", "17492 89 17979351194649286639", "17804303 29 18412259545257008305", "17844677 252 18412827984373949384", "1813 80 17822015297875787565", "19141452 34 17775000228085868775", "200 152 16660639631615604812", "20028762 73 18200591535872362295", "20374829 77 18411135861458273407", "21033648 29 17131536276388195386", "21033650 10 17972058967419262980", "21065201 7 18342172216369423138", "21267235 1 18407763646753737571", "2297311 6 18341337721065991444", "23175994 123 17346599690124666817", "23366157 5 17898004878850306932", "23402539 116 18410847746456627726", "23522609 53 18044688401719374861", "23536379 177 15936404524970804999", "23557571 272 18201730504751957796", "23559900 14 18341045328077017312", "23569943 247 17772200717079844431", "23845131 108 17264704516646449777", "3004659 81 18261117383079403820", "314173 85 18272092703293804977", "335352 9 18410008854319962509", "3411729 13 18196645423105338752", "34797466 226 18202012049271259996", "350125 39 18335422357626512021", "351380 3 18114179743948876179", "4325135 7 18335420201821746900", "4340502 62 14692576541720360069", "5104073 3 18269276944895199771", "559249 180 18187639146455481131", "59755656 215 18340486677639216519", "67856867 119 18188211013626588276", "8863177 126 17679315310863400667", "9709674 26 18120372322448942723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44695, 10, -2 }, { 1301, 10, -2 }, { 222, 10, -2 }, { 107, 10, -2 }, { 429, 10, -2 }, { 84, 10, -2 }, { 0, 10, 0 }, { -548, 10, -2 }, { 57, 10, -2 }, { -234, 10, -2 }, { -16, 10, -2 }, { 155, 10, -2 }, { -19, 10, -2 }, { 11, 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 { 996909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 237, 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 "2012.02.08" }, value ivec { 1, 4, 5, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.16", "10 0.08", "11 0.05", "12 0.47", "13 0.08", "14 0.09", "15 0.03", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "35 0.45", "36 0.45", "4 -0.53", "5 -0.53", "6 -0.57", "7 -0.53", "8 -0.53", "9 0.09" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 1 9 10 11 12 14 rings", "6 15 19 20 21 22 23 rings", "6 9 10 13 16 17 18 rings" } } }, count { heavy-atom 24, 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 435 } } }