PC-Compounds ::= { { id { id cid 637291 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { o, o, o, o, o, o, n, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 16, 16, 17, 17, 17, 19, 19, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 16, 18, 15, 20, 46, 18, 20, 22, 9, 15, 30, 14, 22, 39, 10, 20, 27, 18, 28, 29, 12, 15, 19, 14, 21, 16, 17, 31, 32, 23, 33, 34, 24, 35, 36, 22, 37, 25, 38, 26, 40, 41, 42, 43, 26, 44, 45 }, order { single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 7, top 20, bottom 10, below 27, parity counterclockwise, type tetrahedral } }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -21447, 10, -4 }, { -6148, 10, -4 }, { -27623, 10, -4 }, { -3968, 10, -3 }, { -46901, 10, -4 }, { 24363, 10, -4 }, { -14415, 10, -4 }, { 33629, 10, -4 }, { -28391, 10, -4 }, { -35545, 10, -4 }, { 8875, 10, -4 }, { 20136, 10, -4 }, { -472, 10, -3 }, { 32393, 10, -4 }, { -453, 10, -3 }, { -17469, 10, -4 }, { 6698, 10, -4 }, { -3283, 10, -3 }, { 1036, 10, -3 }, { -35253, 10, -4 }, { 19294, 10, -4 }, { 23317, 10, -4 }, { 43502, 10, -4 }, { 19527, 10, -4 }, { 30389, 10, -4 }, { 42468, 10, -4 }, { -28893, 10, -4 }, { -32984, 10, -4 }, { -46429, 10, -4 }, { -11935, 10, -4 }, { -6614, 10, -4 }, { -1874, 10, -4 }, { -25411, 10, -4 }, { -1577, 10, -3 }, { 4059, 10, -4 }, { 8468, 10, -4 }, { 2335, 10, -4 }, { 10014, 10, -4 }, { 42629, 10, -4 }, { 52959, 10, -4 }, { 1816, 10, -3 }, { 27574, 10, -4 }, { 22728, 10, -4 }, { 29566, 10, -4 }, { 51054, 10, -4 }, { -32496, 10, -4 } }, y { { 21167, 10, -4 }, { -14959, 10, -4 }, { -31198, 10, -4 }, { 23202, 10, -4 }, { -23273, 10, -4 }, { -30195, 10, -4 }, { -8674, 10, -4 }, { -14247, 10, -4 }, { -7832, 10, -4 }, { 252, 10, -3 }, { -12308, 10, -4 }, { -3945, 10, -4 }, { 37845, 10, -4 }, { -518, 10, -3 }, { -12176, 10, -4 }, { 34532, 10, -4 }, { 28444, 10, -4 }, { 16768, 10, -4 }, { -20875, 10, -4 }, { -21383, 10, -4 }, { 518, 10, -3 }, { -22242, 10, -4 }, { 2464, 10, -4 }, { 32056, 10, -4 }, { 12832, 10, -4 }, { 11478, 10, -4 }, { -4916, 10, -4 }, { 1419, 10, -4 }, { 1194, 10, -4 }, { -6839, 10, -4 }, { 36985, 10, -4 }, { 48228, 10, -4 }, { 41488, 10, -4 }, { 35355, 10, -4 }, { 18088, 10, -4 }, { 28973, 10, -4 }, { -27308, 10, -4 }, { 6557, 10, -4 }, { -14914, 10, -4 }, { 1466, 10, -4 }, { 31436, 10, -4 }, { 25196, 10, -4 }, { 42224, 10, -4 }, { 19883, 10, -4 }, { 17451, 10, -4 }, { -39685, 10, -4 } }, z { { 7345, 10, -4 }, { -20444, 10, -4 }, { 3208, 10, -4 }, { -6637, 10, -4 }, { -5526, 10, -4 }, { 24128, 10, -4 }, { 427, 10, -4 }, { 10397, 10, -4 }, { -3157, 10, -4 }, { 5555, 10, -4 }, { -2576, 10, -4 }, { -7014, 10, -4 }, { 11746, 10, -4 }, { -276, 10, -4 }, { -8584, 10, -4 }, { 412, 10, -3 }, { 7987, 10, -4 }, { 1192, 10, -4 }, { 7639, 10, -4 }, { -2184, 10, -4 }, { -17611, 10, -4 }, { 14816, 10, -4 }, { -3982, 10, -4 }, { 15302, 10, -4 }, { -21335, 10, -4 }, { -14537, 10, -4 }, { -13725, 10, -4 }, { 16169, 10, -4 }, { 505, 10, -3 }, { 10112, 10, -4 }, { 22515, 10, -4 }, { 9692, 10, -4 }, { 7063, 10, -4 }, { -6678, 10, -4 }, { 10393, 10, -4 }, { -281, 10, -3 }, { 11127, 10, -4 }, { -23101, 10, -4 }, { 15068, 10, -4 }, { 1279, 10, -4 }, { 26145, 10, -4 }, { 12511, 10, -4 }, { 12816, 10, -4 }, { -29559, 10, -4 }, { -17458, 10, -4 }, { 3874, 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 "0009B96B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523313, 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 { 55908, 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 18189336947260003875", "10498660 4 18272095967527232157", "10759866 29 18188782630338443060", "11578080 2 17898258767262424101", "12156800 1 11794945518954822833", "12553582 1 18129670673263493457", "12788726 201 18410856577527131691", "13009979 54 18264200318968132042", "13140716 1 18272656778966995105", "13726171 33 18058189291916820912", "14117953 113 17111565593253627045", "14787075 74 18191316080947970822", "14790565 3 17910972248859408729", "17818456 19 18123463874025963226", "19319366 153 18187090554810170643", "20642791 35 18198626730062132835", "20691752 17 18119815956543489641", "20715895 44 17396696485398801613", "20905425 154 18056761150776297749", "21033648 29 16702300143992599051", "21427221 339 17972886856282186802", "22749437 52 17834958572780903685", "23559900 14 18056200167796852015", "23598288 3 18413101749968772903", "3052486 1 18410848893788422032", "392239 28 18048037668444562906", "474 4 17749116611997677230", "7097593 13 17972311824348859458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48989, 10, -2 }, { 788, 10, -2 }, { 465, 10, -2 }, { 176, 10, -2 }, { 236, 10, -2 }, { 284, 10, -2 }, { 3, 10, -2 }, { -134, 10, -2 }, { 159, 10, -2 }, { 224, 10, -2 }, { -247, 10, -2 }, { -183, 10, -2 }, { -28, 10, -2 }, { -164, 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 { 1025196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 21, 41, 85, 107, 80, 57, 59, 45, 49, 26, 52, 19, 72, 48, 35, 11, 103, 9, 44, 97, 95, 27, 16, 79, 92, 82, 42, 20, 30, 36, 105, 78, 7, 100, 38, 73, 40, 71, 14, 6, 91, 104, 98, 4, 25, 22, 76, 34, 61, 87, 3, 99, 23, 54, 109, 43, 32, 77, 66, 63, 50, 68, 74, 94, 93, 18, 86, 8, 106, 96, 88, 101, 28, 108, 46, 58, 84, 60, 90, 37, 2, 51, 13, 65, 17, 53, 64, 29, 39, 24, 33, 83, 62, 67, 75, 31, 70, 5, 110, 69, 15, 81, 10, 56, 12, 55, 47, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 0.06", "11 -0.01", "12 0.03", "14 0.12", "15 0.62", "16 0.28", "18 0.66", "19 -0.14", "2 -0.57", "20 0.66", "21 -0.15", "22 0.62", "23 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "30 0.37", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.5", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.55", "9 0.36" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 3 5 20 anion", "6 12 14 21 23 25 26 rings", "6 8 11 12 14 19 22 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }