PC-Compounds ::= { { id { id cid 70619408 }, 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 { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 17 }, aid2 { 14, 6, 7, 18, 29, 18, 6, 8, 10, 9, 11, 12, 15, 20, 14, 19, 21, 22, 23, 16, 24, 17, 25, 16, 17, 18, 15, 26, 27, 28 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 { { 31997, 10, -4 }, { 8228, 10, -4 }, { -44836, 10, -4 }, { -52933, 10, -4 }, { 28293, 10, -4 }, { 18879, 10, -4 }, { -434, 10, -3 }, { 3896, 10, -3 }, { 20131, 10, -4 }, { 27115, 10, -4 }, { -14139, 10, -4 }, { -7422, 10, -4 }, { -301, 10, -2 }, { 30798, 10, -4 }, { 40213, 10, -4 }, { -27018, 10, -4 }, { -20302, 10, -4 }, { -43525, 10, -4 }, { 12941, 10, -4 }, { 46377, 10, -4 }, { 26779, 10, -4 }, { 18031, 10, -4 }, { 35626, 10, -4 }, { -11792, 10, -4 }, { -45, 10, -4 }, { 48513, 10, -4 }, { -34507, 10, -4 }, { -22281, 10, -4 }, { -53922, 10, -4 } }, y { { -28984, 10, -4 }, { 1199, 10, -3 }, { -7252, 10, -4 }, { -6007, 10, -4 }, { 11324, 10, -4 }, { 4952, 10, -4 }, { 7943, 10, -4 }, { 4081, 10, -4 }, { -8663, 10, -4 }, { 25891, 10, -4 }, { 6851, 10, -4 }, { 4892, 10, -4 }, { -347, 10, -4 }, { -15906, 10, -4 }, { -9534, 10, -4 }, { 2706, 10, -4 }, { 747, 10, -4 }, { -4683, 10, -4 }, { -13764, 10, -4 }, { 8892, 10, -4 }, { 31722, 10, -4 }, { 27833, 10, -4 }, { 29543, 10, -4 }, { 9211, 10, -4 }, { 5826, 10, -4 }, { -15179, 10, -4 }, { 1915, 10, -4 }, { -1492, 10, -4 }, { -10169, 10, -4 } }, z { { -4289, 10, -4 }, { -9576, 10, -4 }, { 17346, 10, -4 }, { -3856, 10, -4 }, { 3871, 10, -4 }, { -421, 10, -3 }, { -6267, 10, -4 }, { 9195, 10, -4 }, { -697, 10, -3 }, { 6927, 10, -4 }, { -16136, 10, -4 }, { 6991, 10, -4 }, { 512, 10, -4 }, { -1648, 10, -4 }, { 6435, 10, -4 }, { -12746, 10, -4 }, { 10379, 10, -4 }, { 4042, 10, -4 }, { -13324, 10, -4 }, { 15515, 10, -4 }, { -2336, 10, -4 }, { 12723, 10, -4 }, { 12774, 10, -4 }, { -26479, 10, -4 }, { 14913, 10, -4 }, { 10579, 10, -4 }, { -20582, 10, -4 }, { 20824, 10, -4 }, { 19621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435911000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586857, 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 { 30505, 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 18339370750588198528", "114674 6 18261958448997931578", "11578080 2 16770091598581703720", "11582403 64 16023861943440359436", "11796584 16 16953077735925328442", "12236239 1 17275102855395997952", "12251169 10 18131347518604943964", "12363563 72 17458068152983666573", "12596602 18 17275100669569082363", "12670546 56 18202567263698261713", "12892183 10 18271815644050052329", "13296908 3 17967527960935695964", "13533116 47 18342179973054064003", "13583140 156 18131345324135527833", "13675066 3 18260547848925500901", "13764800 53 13686296898092797479", "14251764 30 17486791675270085358", "14252887 29 18333732429059108552", "14289901 80 18272931652446745673", "14341114 328 17418088853693870162", "14386348 63 17894348877885337067", "15375462 189 17632569465853124792", "15635459 17 18259984842868713522", "15848702 151 18407760326828329259", "16752209 62 15864061057936256377", "19050596 39 17489582393934695952", "19141452 34 18260268590394761507", "19862831 5 14056722339725950665", "200 152 18412255138847136629", "20374829 77 17095521799238556019", "20432913 95 18411419514262900035", "20645477 70 18408595963754363263", "21065201 7 17095510769456766661", "21120745 212 14152731038583319397", "22224240 67 18270388508354052368", "2255824 54 18272931665685159748", "231179 274 10735872872560651518", "23557571 272 17676477337617241541", "23559900 14 17022624208086457452", "26918003 58 18411978066032458993", "3060560 45 10953457410725564704", "31174 14 18411696591245944524", "3286 77 18408887300139333836", "33824 294 18409726266535622562", "341906 21 15267350600105200755", "4028521 119 11312063136403333427", "4072396 5 16845297090831599029", "458136 41 18267868453230718476", "474 4 17843958380491952288", "5352402 22 18408611357165156307", "5374978 207 16988565697413104233", "77492 1 17203317940410654780", "7808743 9 13613656593347368218", "8988823 20 18342451578085093549", "90316 7 16988564563542095801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34555, 10, -2 }, { 937, 10, -2 }, { 186, 10, -2 }, { 13, 10, -1 }, { 681, 10, -2 }, { 29, 10, -2 }, { -2, 10, -2 }, { 299, 10, -2 }, { 254, 10, -2 }, { -29, 10, -1 }, { 1, 10, -2 }, { 9, 10, -1 }, { -1, 10, -1 }, { 85, 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 { 750134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 19, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 9, 4, 8, 1, 10, 5, 6, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "10 0.14", "11 -0.15", "12 -0.15", "13 0.09", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "19 0.15", "2 -0.17", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.08", "7 0.08", "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 { 3, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 18 anion", "6 5 6 8 9 14 15 rings", "6 7 11 12 13 16 17 rings" } } }, count { heavy-atom 18, 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 } } }