PC-Compounds ::= { { id { id cid 69441531 }, 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, 47, 48, 49, 50 }, element { f, f, f, n, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 30, 30, 31 }, aid2 { 29, 29, 29, 8, 16, 39, 16, 25, 20, 25, 26, 31, 9, 11, 32, 10, 33, 34, 12, 35, 36, 13, 14, 13, 37, 38, 15, 17, 40, 18, 41, 19, 18, 42, 43, 20, 21, 23, 24, 44, 23, 24, 26, 45, 46, 47, 27, 28, 29, 30, 48, 31, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 32, parity any, 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, 47, 48, 49, 50 }, conformers { { x { { -52857, 10, -4 }, { -32539, 10, -4 }, { -39057, 10, -4 }, { 23884, 10, -4 }, { 16339, 10, -4 }, { -7165, 10, -4 }, { -43434, 10, -4 }, { 37681, 10, -4 }, { 40114, 10, -4 }, { 41821, 10, -4 }, { 46876, 10, -4 }, { 53823, 10, -4 }, { 54171, 10, -4 }, { 47963, 10, -4 }, { 62508, 10, -4 }, { 13329, 10, -4 }, { 56203, 10, -4 }, { 63478, 10, -4 }, { 404, 10, -4 }, { -982, 10, -3 }, { -249, 10, -3 }, { -25849, 10, -4 }, { -22889, 10, -4 }, { -1564, 10, -3 }, { 5768, 10, -4 }, { -39556, 10, -4 }, { -47775, 10, -4 }, { -60812, 10, -4 }, { -43134, 10, -4 }, { -65171, 10, -4 }, { -56174, 10, -4 }, { 3973, 10, -3 }, { 32051, 10, -4 }, { 49284, 10, -4 }, { 32725, 10, -4 }, { 43226, 10, -4 }, { 63066, 10, -4 }, { 53687, 10, -4 }, { 2182, 10, -3 }, { 42345, 10, -4 }, { 68333, 10, -4 }, { 56947, 10, -4 }, { 69938, 10, -4 }, { 5167, 10, -4 }, { -30956, 10, -4 }, { -17753, 10, -4 }, { 7841, 10, -4 }, { -67734, 10, -4 }, { -75289, 10, -4 }, { -5908, 10, -3 } }, y { { 3538, 10, -4 }, { -3519, 10, -4 }, { 15101, 10, -4 }, { 376, 10, -3 }, { 23503, 10, -4 }, { 26721, 10, -4 }, { -14187, 10, -4 }, { 8228, 10, -4 }, { 18261, 10, -4 }, { 11236, 10, -4 }, { -377, 10, -3 }, { 1819, 10, -4 }, { -6966, 10, -4 }, { -12092, 10, -4 }, { -18262, 10, -4 }, { 11366, 10, -4 }, { -2334, 10, -3 }, { -26421, 10, -4 }, { 6245, 10, -4 }, { 14545, 10, -4 }, { -6469, 10, -4 }, { -2869, 10, -4 }, { 9762, 10, -4 }, { -10995, 10, -4 }, { 30539, 10, -4 }, { -7487, 10, -4 }, { -5108, 10, -4 }, { -9916, 10, -4 }, { 2343, 10, -4 }, { -16857, 10, -4 }, { -18709, 10, -4 }, { 13358, 10, -4 }, { 25638, 10, -4 }, { 23917, 10, -4 }, { 562, 10, -3 }, { 1864, 10, -3 }, { 773, 10, -3 }, { -4385, 10, -4 }, { -2964, 10, -4 }, { -9825, 10, -4 }, { -20742, 10, -4 }, { -29676, 10, -4 }, { -3515, 10, -3 }, { -13195, 10, -4 }, { 16063, 10, -4 }, { -20855, 10, -4 }, { 40358, 10, -4 }, { -8369, 10, -4 }, { -20695, 10, -4 }, { -24056, 10, -4 } }, z { { 27371, 10, -4 }, { 24189, 10, -4 }, { 15182, 10, -4 }, { -2444, 10, -4 }, { -12047, 10, -4 }, { -1628, 10, -3 }, { -16168, 10, -4 }, { -2759, 10, -4 }, { 8587, 10, -4 }, { 22021, 10, -4 }, { -2204, 10, -4 }, { 21656, 10, -4 }, { 9405, 10, -4 }, { -13479, 10, -4 }, { 9427, 10, -4 }, { -7061, 10, -4 }, { -13287, 10, -4 }, { -1837, 10, -4 }, { -6353, 10, -4 }, { -11234, 10, -4 }, { -1098, 10, -4 }, { -5483, 10, -4 }, { -10693, 10, -4 }, { -68, 10, -3 }, { -16413, 10, -4 }, { -5084, 10, -4 }, { 5815, 10, -4 }, { 5308, 10, -4 }, { 17866, 10, -4 }, { -5925, 10, -4 }, { -163, 10, -2 }, { -12259, 10, -4 }, { 9339, 10, -4 }, { 6445, 10, -4 }, { 24482, 10, -4 }, { 29979, 10, -4 }, { 21847, 10, -4 }, { 30698, 10, -4 }, { 486, 10, -3 }, { -22512, 10, -4 }, { 18269, 10, -4 }, { -22076, 10, -4 }, { -168, 10, -3 }, { 2637, 10, -4 }, { -14434, 10, -4 }, { 3382, 10, -4 }, { -20489, 10, -4 }, { 13535, 10, -4 }, { -6542, 10, -4 }, { -25282, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042397FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 959908, 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 { 45873, 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 15123505938717861514", "10319926 262 16845304808059772020", "10928967 22 17967246494997488706", "117089 54 17533208666643311794", "11796584 16 15430304871650707073", "11991303 11 17025988520468433677", "12128747 34 17346602941446805002", "12166972 35 18341332287996035897", "12236239 1 18272936068142487879", "12403259 118 15626221320806888624", "12422481 6 18272376325711998532", "12596602 18 17632293484182212882", "12760667 363 18113618962848255678", "13533116 47 18059573624563840522", "13583140 156 16271918277467006893", "1361 87 17168154441852143858", "13673619 4 18340208497555977926", "13782708 43 18340199701073026710", "13862211 1 18260261958158102679", "13914758 101 18409445878644437161", "14211702 104 18266740371196282911", "14739800 52 17272852266790205281", "14950920 106 17489581260279640328", "15513586 35 13827560043211351155", "17349148 13 18340494468878222213", "1813 80 18260550034737073836", "18222031 100 18259983799054283156", "19377110 9 16271916151500315846", "21682296 61 18333450932792275295", "23522609 53 18123503585689721300", "23559900 14 15647330909658690021", "23569943 247 18264767666678609347", "27425 322 8430317943683001337", "2748736 6 10663813066572822902", "3004659 81 17022896848779624742", "312425 54 18060702788150151002", "3383291 50 17894906365062923595", "3459 39 12175609660553421502", "34797466 226 15357986706104429958", "3504750 166 17917425411329804807", "3633792 109 18130777925081005719", "3663271 9 17632574976523317986", "394071 54 18189897689922300016", "5104073 3 17418373588730100322", "513202 73 18261675857101961143", "5265222 85 14634879668926298243", "543368 44 8790884069388134199", "77296 10 17274833419318334075", "7918774 8 17967541168170984858", "86090 222 18409453553445891010", "9555976 147 16917078750074042315", "9980921 177 16628863693864972947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59622, 10, -2 }, { 1795, 10, -2 }, { 266, 10, -2 }, { 212, 10, -2 }, { 4, 10, -2 }, { 63, 10, -2 }, { -116, 10, -2 }, { -1345, 10, -2 }, { -476, 10, -2 }, { -215, 10, -2 }, { 141, 10, -2 }, { 72, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1338012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 61, 23, 84, 50, 35, 63, 39, 65, 70, 10, 72, 73, 80, 30, 58, 44, 64, 81, 71, 33, 69, 68, 59, 83, 74, 7, 62, 60, 55, 78, 85, 31, 47, 17, 13, 66, 11, 46, 38, 45, 25, 41, 40, 57, 75, 34, 43, 49, 12, 22, 16, 18, 37, 21, 51, 26, 76, 24, 54, 42, 19, 82, 9, 27, 56, 48, 15, 79, 67, 36, 29, 20, 32, 53, 2, 6, 4, 3, 8, 5, 14, 52, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.34", "11 -0.14", "12 0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "2 -0.34", "20 0.31", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.47", "26 0.31", "27 -0.14", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 0.16", "39 0.4", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.62", "7 -0.62", "8 0.51" } }, { 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 { 48, 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 { "9", "1 4 donor", "1 7 acceptor", "3 4 5 16 cation", "3 5 6 25 cation", "6 11 13 14 15 17 18 rings", "6 19 20 21 22 23 24 rings", "6 5 6 16 19 20 25 rings", "6 7 26 27 28 30 31 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }