PC-Compounds ::= { { id { id cid 42628035 }, 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 { s, o, o, o, 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, 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, 1, 2, 2, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 3, 4, 7, 22, 14, 29, 6, 8, 12, 10, 49, 50, 9, 11, 30, 10, 31, 32, 13, 14, 15, 16, 17, 20, 21, 18, 19, 33, 23, 34, 24, 35, 25, 36, 25, 37, 26, 38, 27, 39, 23, 24, 40, 41, 42, 28, 43, 28, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, 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, 50 }, conformers { { x { { 53016, 10, -4 }, { 7675, 10, -4 }, { 53276, 10, -4 }, { 60373, 10, -4 }, { -3335, 10, -4 }, { -13547, 10, -4 }, { 57869, 10, -4 }, { -7882, 10, -4 }, { -23015, 10, -4 }, { -24631, 10, -4 }, { -4647, 10, -4 }, { 9739, 10, -4 }, { -37854, 10, -4 }, { 2996, 10, -4 }, { -9362, 10, -4 }, { 19783, 10, -4 }, { 13006, 10, -4 }, { 5924, 10, -4 }, { -6431, 10, -4 }, { -49231, 10, -4 }, { -39153, 10, -4 }, { 36357, 10, -4 }, { 33092, 10, -4 }, { 26314, 10, -4 }, { 1211, 10, -4 }, { -6191, 10, -3 }, { -5183, 10, -3 }, { -63208, 10, -4 }, { 15404, 10, -4 }, { -3901, 10, -4 }, { -25859, 10, -4 }, { -2894, 10, -3 }, { -15323, 10, -4 }, { 17601, 10, -4 }, { 5427, 10, -4 }, { 11794, 10, -4 }, { -10096, 10, -4 }, { -48687, 10, -4 }, { -30456, 10, -4 }, { 40756, 10, -4 }, { 28641, 10, -4 }, { 3487, 10, -4 }, { -70773, 10, -4 }, { -52845, 10, -4 }, { -73078, 10, -4 }, { 18291, 10, -4 }, { 24682, 10, -4 }, { 951, 10, -3 }, { 59507, 10, -4 }, { 64342, 10, -4 } }, y { { -19853, 10, -4 }, { 33, 10, -1 }, { -33448, 10, -4 }, { -16625, 10, -4 }, { -3802, 10, -4 }, { -12028, 10, -4 }, { -9112, 10, -4 }, { 9544, 10, -4 }, { 767, 10, -3 }, { -5841, 10, -4 }, { 19552, 10, -4 }, { -7521, 10, -4 }, { -11294, 10, -4 }, { 30843, 10, -4 }, { 17505, 10, -4 }, { -1354, 10, -4 }, { -17478, 10, -4 }, { 40087, 10, -4 }, { 2675, 10, -3 }, { -3985, 10, -4 }, { -23843, 10, -4 }, { -15106, 10, -4 }, { -5147, 10, -4 }, { -21272, 10, -4 }, { 3804, 10, -3 }, { -9225, 10, -4 }, { -29082, 10, -4 }, { -21773, 10, -4 }, { 44799, 10, -4 }, { 12364, 10, -4 }, { 6849, 10, -4 }, { 15497, 10, -4 }, { 8841, 10, -4 }, { 6312, 10, -4 }, { -22399, 10, -4 }, { 49076, 10, -4 }, { 25157, 10, -4 }, { 5774, 10, -4 }, { -29742, 10, -4 }, { -194, 10, -4 }, { -28987, 10, -4 }, { 4523, 10, -3 }, { -3547, 10, -4 }, { -38853, 10, -4 }, { -25855, 10, -4 }, { 44903, 10, -4 }, { 44643, 10, -4 }, { 5386, 10, -3 }, { -13038, 10, -4 }, { -1545, 10, -4 } }, z { { 1536, 10, -4 }, { -14708, 10, -4 }, { 6748, 10, -4 }, { -10609, 10, -4 }, { -584, 10, -3 }, { -2121, 10, -4 }, { 13907, 10, -4 }, { -9767, 10, -4 }, { -11133, 10, -4 }, { -4723, 10, -4 }, { 846, 10, -4 }, { -4138, 10, -4 }, { -2089, 10, -4 }, { -2094, 10, -4 }, { 13814, 10, -4 }, { -11599, 10, -4 }, { 5067, 10, -4 }, { 7933, 10, -4 }, { 2384, 10, -3 }, { -5508, 10, -4 }, { 3863, 10, -4 }, { -652, 10, -4 }, { -9857, 10, -4 }, { 6811, 10, -4 }, { 209, 10, -2 }, { -2977, 10, -4 }, { 6392, 10, -4 }, { 2974, 10, -4 }, { -16819, 10, -4 }, { -19574, 10, -4 }, { -21687, 10, -4 }, { -6326, 10, -4 }, { 16501, 10, -4 }, { -18969, 10, -4 }, { 11108, 10, -4 }, { 6399, 10, -4 }, { 3394, 10, -3 }, { -10223, 10, -4 }, { 6631, 10, -4 }, { -15752, 10, -4 }, { 14097, 10, -4 }, { 28717, 10, -4 }, { -5654, 10, -4 }, { 11026, 10, -4 }, { 4941, 10, -4 }, { -27382, 10, -4 }, { -10999, 10, -4 }, { -15053, 10, -4 }, { 23258, 10, -4 }, { 11383, 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 "028A73C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 892004, 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 { 45691, 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 { "10165383 225 17761221316261006421", "10721379 63 18117577316314687421", "1100329 8 18270410378275464585", "11045515 52 18041561338772294764", "11456790 92 18342192055619897395", "11763715 3 18116452353417057726", "11963148 33 17331679554140463063", "12166972 35 17967536774577852966", "12516196 113 18342736321347800227", "12788726 201 18339936926151970110", "131258 43 18197243437255628534", "13140716 1 18342456985021872200", "13383668 362 17981314905326381195", "13533116 47 18124598837347943979", "13540713 4 18116701010960252375", "13955234 65 18051417567626221865", "14028597 1 17771930468799037840", "14068700 675 18261392217989494054", "14713325 29 17913493437389552998", "14955137 171 18272936059020102239", "15131766 46 15552440840068544842", "15230672 131 17401484244721867924", "15927050 60 17692535928479409590", "17686467 74 18411973634665667010", "17980427 23 17489595550189709345", "17980427 26 17412171441391597005", "1813 80 18201730547838741823", "18393751 57 18199446923214432666", "20600515 1 18268437845408269893", "21033648 29 16200161941711295035", "21049683 271 18261117429823092164", "21120745 212 18199200507269827120", "21304303 172 18059017173059520649", "21344244 78 17346328145640099139", "21796203 349 18122376650463710347", "21927370 108 18262537900352210986", "22956985 138 18048301529971629338", "23557571 272 18199750250050925454", "23559900 14 18189047759218043607", "23845131 108 17335912179379000289", "249999 5 18124032600921283657", "283562 15 18266178331670011186", "3004659 81 17894351077099185430", "3552219 110 18338815462972575124", "376196 1 15476476895791874665", "3886686 26 17110693702535268778", "469060 322 18264216824548120928", "5895379 119 16484763968293498561", "6004065 56 18271799168645857791", "6371380 46 18334566925074631815", "6442390 28 17258499375645609169", "9962374 69 18198616821900635847", "9981440 41 16820797523444305576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 1218, 10, -2 }, { 538, 10, -2 }, { 157, 10, -2 }, { 429, 10, -2 }, { 619, 10, -2 }, { -46, 10, -2 }, { -1776, 10, -2 }, { -46, 10, -2 }, { -334, 10, -2 }, { -111, 10, -2 }, { -67, 10, -2 }, { 171, 10, -2 }, { -54, 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 { 1235606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3117, 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, 6, 12, 13, 25, 24, 26, 14, 20, 31, 30, 7, 4, 32, 11, 23, 3, 29, 27, 28, 8, 18, 10, 22, 19, 16, 5, 15, 17, 21, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.3", "11 -0.14", "12 0.1", "13 0.09", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.42", "5 -0.43", "50 0.42", "6 -0.49", "7 -0.98", "8 0.51", "9 0.06" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 5 6 8 9 10 rings", "6 11 14 15 18 19 25 rings", "6 12 16 17 22 23 24 rings", "6 13 20 21 26 27 28 rings" } } }, count { heavy-atom 29, 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 } } }