PC-Compounds ::= { { id { id cid 47352317 }, 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 }, element { cl, s, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 12, 14, 8, 13, 11, 7, 11, 25, 9, 12, 8, 21, 22, 23, 24, 11, 14, 12, 15, 16, 17, 26, 27, 28, 18, 29, 19, 30, 31, 32, 33, 20, 20, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 34, 35 }, conformers { { x { { -34228, 10, -4 }, { -16259, 10, -4 }, { 4063, 10, -3 }, { 27793, 10, -4 }, { 24179, 10, -4 }, { -2599, 10, -4 }, { 3771, 10, -3 }, { 46168, 10, -4 }, { 6018, 10, -4 }, { -26261, 10, -4 }, { 19862, 10, -4 }, { -14609, 10, -4 }, { 48223, 10, -4 }, { 445, 10, -4 }, { -24778, 10, -4 }, { -39015, 10, -4 }, { 41849, 10, -4 }, { -36046, 10, -4 }, { -50284, 10, -4 }, { -488, 10, -2 }, { 4215, 10, -3 }, { 36983, 10, -4 }, { 56393, 10, -4 }, { 46459, 10, -4 }, { 17394, 10, -4 }, { 48427, 10, -4 }, { 58494, 10, -4 }, { 5137, 10, -4 }, { -14871, 10, -4 }, { -40875, 10, -4 }, { 41456, 10, -4 }, { 31525, 10, -4 }, { 47452, 10, -4 }, { -60219, 10, -4 }, { -57671, 10, -4 } }, y { { 36085, 10, -4 }, { -26199, 10, -4 }, { 15794, 10, -4 }, { -26927, 10, -4 }, { -5925, 10, -4 }, { -795, 10, -3 }, { -3739, 10, -4 }, { 3051, 10, -4 }, { -18322, 10, -4 }, { -2599, 10, -4 }, { -17533, 10, -4 }, { -11008, 10, -4 }, { 22564, 10, -4 }, { -29079, 10, -4 }, { 11078, 10, -4 }, { -8149, 10, -4 }, { 36015, 10, -4 }, { 19207, 10, -4 }, { -2, 10, -3 }, { 13657, 10, -4 }, { -13333, 10, -4 }, { 2584, 10, -4 }, { 4301, 10, -4 }, { -3056, 10, -4 }, { 1438, 10, -4 }, { 16625, 10, -4 }, { 24006, 10, -4 }, { -3823, 10, -3 }, { 15508, 10, -4 }, { -18738, 10, -4 }, { 42043, 10, -4 }, { 34757, 10, -4 }, { 41508, 10, -4 }, { -4342, 10, -4 }, { 19865, 10, -4 } }, z { { -5503, 10, -4 }, { 9959, 10, -4 }, { -622, 10, -4 }, { -526, 10, -4 }, { -9665, 10, -4 }, { -223, 10, -3 }, { -14251, 10, -4 }, { -3634, 10, -4 }, { 759, 10, -4 }, { 87, 10, -3 }, { -2963, 10, -4 }, { 215, 10, -3 }, { 9301, 10, -4 }, { 7348, 10, -4 }, { -1432, 10, -4 }, { 1939, 10, -4 }, { 12062, 10, -4 }, { -2667, 10, -4 }, { 706, 10, -4 }, { -16, 10, -2 }, { -17088, 10, -4 }, { -2316, 10, -3 }, { -7376, 10, -4 }, { 5468, 10, -4 }, { -11403, 10, -4 }, { 18506, 10, -4 }, { 5768, 10, -4 }, { 10685, 10, -4 }, { -2248, 10, -4 }, { 3453, 10, -4 }, { 293, 10, -3 }, { 1549, 10, -3 }, { 19679, 10, -4 }, { 1476, 10, -4 }, { -2554, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02D289FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 329983, 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 { 30447, 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 { "10319926 262 18263638623777793746", "10670039 82 17969243178085370780", "11112241 14 16915084364556170752", "12173636 292 18334862714349697903", "12403259 415 18268726072347674398", "12549972 3 17968680245375823514", "12596602 18 16081662191638367204", "12633257 1 16226045643402802948", "12769317 202 18202277026867097400", "12925494 130 18192710038876982853", "133061 13 17697010889329089744", "13402501 40 18342174518287875200", "13965767 371 17822561708279345158", "14251757 17 18343304768801228216", "14251764 38 18341328890466012352", "14468879 13 18262242239024344178", "14739800 52 18334845122094386938", "14848178 96 18337390439809965652", "1768 85 18199759192178325249", "18681886 176 18053374410266195778", "20398071 114 18410851045023880456", "20645477 56 18335993020592032679", "21049683 118 17676481705978342051", "21315764 268 18409442600888357012", "21388113 180 18270118058189852808", "21452121 103 18336541625834648890", "21475661 188 18341610482034327176", "21734292 116 18411135814388037709", "23227448 37 18271243949015591839", "23559900 14 18195806267366855530", "2838139 119 18271519884022489268", "34797466 226 17846786195891840959", "43658 37 18412545418364632534", "4371632 12 15479840211550026568", "474 4 17604165739271359319", "5104073 3 18115596941807653835", "6328613 192 18041293131967173006", "633830 44 18192431866587178831", "67856867 119 18189326875651534539", "7808743 9 18193273212115118304", "84936 182 18264772047502026434", "9981440 41 18186241723454609347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39561, 10, -2 }, { 1155, 10, -2 }, { 435, 10, -2 }, { 1, 10, 0 }, { 438, 10, -2 }, { 224, 10, -2 }, { 1, 10, -2 }, { 993, 10, -2 }, { 0, 10, 0 }, { 14, 10, -1 }, { 119, 10, -2 }, { 94, 10, -2 }, { 14, 10, -2 }, { 249, 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 { 805347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 49, 81, 33, 79, 36, 47, 27, 30, 3, 22, 66, 72, 50, 78, 13, 54, 80, 69, 51, 84, 26, 77, 42, 43, 8, 10, 48, 86, 7, 28, 46, 65, 60, 53, 76, 57, 29, 44, 23, 35, 45, 12, 2, 38, 68, 82, 63, 52, 37, 71, 15, 58, 11, 59, 74, 14, 31, 25, 20, 61, 21, 32, 67, 62, 9, 34, 41, 75, 5, 40, 73, 16, 6, 19, 85, 83, 70, 4, 56, 18, 24, 64, 17, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.05", "11 0.72", "12 0.33", "13 0.28", "14 -0.11", "15 -0.15", "16 -0.15", "18 0.18", "19 -0.15", "2 -0.08", "20 -0.15", "25 0.37", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.73", "6 -0.57", "7 0.3", "8 0.28", "9 0.14" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 9 12 14 rings", "6 10 15 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 2 } } }