PC-Compounds ::= { { id { id cid 3336 }, 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 }, element { n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 7, 31, 3, 5, 6, 25, 4, 26, 27, 28, 29, 10, 12, 11, 13, 8, 9, 30, 14, 15, 32, 33, 34, 16, 35, 17, 36, 18, 37, 19, 38, 22, 39, 23, 40, 20, 41, 21, 42, 20, 43, 21, 44, 45, 46, 24, 47, 24, 48, 49 }, order { 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, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 30, 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 }, conformers { { x { { -15984, 10, -4 }, { 16539, 10, -4 }, { 6952, 10, -4 }, { -746, 10, -3 }, { 31056, 10, -4 }, { 11973, 10, -4 }, { -29737, 10, -4 }, { -3544, 10, -3 }, { -38236, 10, -4 }, { 41086, 10, -4 }, { 16145, 10, -4 }, { 33646, 10, -4 }, { 3815, 10, -4 }, { -31366, 10, -4 }, { -44578, 10, -4 }, { 54358, 10, -4 }, { 11967, 10, -4 }, { 46915, 10, -4 }, { -363, 10, -4 }, { 57272, 10, -4 }, { 3713, 10, -4 }, { -3661, 10, -3 }, { -49824, 10, -4 }, { -4584, 10, -3 }, { 16436, 10, -4 }, { 658, 10, -3 }, { 10627, 10, -4 }, { -1086, 10, -3 }, { -7547, 10, -4 }, { -29805, 10, -4 }, { -1244, 10, -3 }, { -4856, 10, -3 }, { -34267, 10, -4 }, { -38565, 10, -4 }, { 38907, 10, -4 }, { 22331, 10, -4 }, { 25964, 10, -4 }, { 616, 10, -4 }, { -24422, 10, -4 }, { -47753, 10, -4 }, { 62421, 10, -4 }, { 15086, 10, -4 }, { 49194, 10, -4 }, { -6792, 10, -4 }, { 67604, 10, -4 }, { 445, 10, -4 }, { -33553, 10, -4 }, { -57015, 10, -4 }, { -49933, 10, -4 } }, y { { 23597, 10, -4 }, { 4111, 10, -4 }, { 14889, 10, -4 }, { 13132, 10, -4 }, { 6155, 10, -4 }, { -10173, 10, -4 }, { 22006, 10, -4 }, { 8611, 10, -4 }, { 33655, 10, -4 }, { 1963, 10, -4 }, { -16438, 10, -4 }, { 12118, 10, -4 }, { -16392, 10, -4 }, { 3028, 10, -4 }, { 2292, 10, -4 }, { 3827, 10, -4 }, { -2952, 10, -3 }, { 13982, 10, -4 }, { -29473, 10, -4 }, { 9836, 10, -4 }, { -36036, 10, -4 }, { -9301, 10, -4 }, { -10037, 10, -4 }, { -15834, 10, -4 }, { 5611, 10, -4 }, { 14326, 10, -4 }, { 24888, 10, -4 }, { 3194, 10, -4 }, { 13685, 10, -4 }, { 22562, 10, -4 }, { 32745, 10, -4 }, { 3284, 10, -3 }, { 43259, 10, -4 }, { 33898, 10, -4 }, { -2736, 10, -4 }, { -1166, 10, -3 }, { 15326, 10, -4 }, { -114, 10, -2 }, { 7976, 10, -4 }, { 6735, 10, -4 }, { 592, 10, -4 }, { -34613, 10, -4 }, { 18619, 10, -4 }, { -34546, 10, -4 }, { 11275, 10, -4 }, { -46215, 10, -4 }, { -1379, 10, -3 }, { -15123, 10, -4 }, { -25427, 10, -4 } }, z { { -316, 10, -4 }, { -6644, 10, -4 }, { -934, 10, -4 }, { -5857, 10, -4 }, { -2412, 10, -4 }, { -3965, 10, -4 }, { -4816, 10, -4 }, { -599, 10, -4 }, { 312, 10, -4 }, { -10881, 10, -4 }, { 7592, 10, -4 }, { 9739, 10, -4 }, { -13183, 10, -4 }, { 11379, 10, -4 }, { -8834, 10, -4 }, { -701, 10, -3 }, { 10044, 10, -4 }, { 13609, 10, -4 }, { -10733, 10, -4 }, { 5234, 10, -4 }, { 881, 10, -4 }, { 15258, 10, -4 }, { -4955, 10, -4 }, { 7091, 10, -4 }, { -17556, 10, -4 }, { 10016, 10, -4 }, { -3597, 10, -4 }, { -2998, 10, -4 }, { -16815, 10, -4 }, { -15793, 10, -4 }, { -3094, 10, -4 }, { -3269, 10, -4 }, { -3166, 10, -4 }, { 11268, 10, -4 }, { -20423, 10, -4 }, { 15094, 10, -4 }, { 16661, 10, -4 }, { -22279, 10, -4 }, { 18105, 10, -4 }, { -1822, 10, -3 }, { -13527, 10, -4 }, { 19116, 10, -4 }, { 23164, 10, -4 }, { -17866, 10, -4 }, { 8254, 10, -4 }, { 2796, 10, -4 }, { 24664, 10, -4 }, { -11311, 10, -4 }, { 10117, 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 "00000D0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701583, 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 { 25373, 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 { "10074138 170 17978766207318630794", "10366900 7 18412536613950753249", "10616163 171 18408890607665201829", "1100329 8 18122058964469117757", "11488393 25 17772485503460055014", "12422481 6 18264190445233944562", "12596602 18 16951127412413207048", "12788726 201 17901673992481163334", "12839892 36 18261099752001328770", "12930653 34 18339081493136080677", "13140716 1 17976538639145543106", "13402501 40 18411140281438414131", "14178342 30 18262527996168429013", "14251751 93 18343582957953416247", "14787075 74 18059570364309428480", "14790565 3 18336270123751251564", "14866123 147 18338505448318367530", "17349148 13 17676214579928567341", "17980427 23 17530977885697575772", "18681886 176 18260269689732660428", "19591789 44 18339080389587928934", "20028762 73 18199468942409550351", "20197701 30 18412259536962290818", "20261772 1 18340207504553570366", "20681651 13 18200595774951608361", "21033648 29 18201707471075029864", "22393880 68 18268998583036451365", "22956985 138 17752759139676737074", "23559900 14 17907568138819766859", "392239 28 18342739671332159529", "463206 1 18121500426328616623", "469060 322 17970325204727516591", "474229 33 18409730690035094974", "5104073 3 18338799992115065233", "5309563 4 18265340693594990571", "59755656 215 18408318870282721325", "6442390 28 18411136940022423054", "81228 2 18050268560863586716", "9709674 26 18194122911259483663", "9981440 41 18260268538522962203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48893, 10, -2 }, { 115, 10, -1 }, { 362, 10, -2 }, { 127, 10, -2 }, { 305, 10, -2 }, { 159, 10, -2 }, { -16, 10, -2 }, { -485, 10, -2 }, { -124, 10, -2 }, { -192, 10, -2 }, { -8, 10, -2 }, { 17, 10, -2 }, { 3, 10, -1 }, { 81, 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 { 1046319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 35, 45, 39, 31, 49, 50, 7, 36, 30, 2, 11, 43, 28, 42, 37, 41, 24, 48, 40, 23, 29, 14, 22, 18, 6, 38, 4, 25, 32, 47, 12, 9, 27, 10, 17, 13, 5, 21, 16, 33, 46, 8, 15, 19, 26, 34, 44, 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 { "38", "1 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "31 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.27", "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 -0.14", "6 -0.14", "7 0.41", "8 -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 { "5", "1 1 cation", "1 1 donor", "6 5 10 12 16 18 20 rings", "6 6 11 13 17 19 21 rings", "6 8 14 15 22 23 24 rings" } } }, count { heavy-atom 24, 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 1 } } }