PC-Compounds ::= { { id { id cid 58448949 }, 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 { f, o, o, n, 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, h, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 13, 22, 9, 15, 13, 15, 21, 15, 43, 44, 24, 26, 28, 23, 26, 10, 11, 12, 13, 30, 31, 14, 16, 32, 33, 34, 17, 35, 19, 18, 20, 22, 36, 37, 20, 38, 39, 40, 41, 42, 23, 25, 25, 27, 45, 46, 29, 47, 29, 48, 49 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 12, 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 { { 45175, 10, -4 }, { 37363, 10, -4 }, { -12003, 10, -4 }, { 33515, 10, -4 }, { 28609, 10, -4 }, { 22174, 10, -4 }, { -5602, 10, -3 }, { -35596, 10, -4 }, { 39095, 10, -4 }, { 46442, 10, -4 }, { 28555, 10, -4 }, { 49417, 10, -4 }, { 36934, 10, -4 }, { 1518, 10, -3 }, { 28262, 10, -4 }, { 32347, 10, -4 }, { 5597, 10, -4 }, { -8707, 10, -4 }, { 22765, 10, -4 }, { 939, 10, -3 }, { 20223, 10, -4 }, { -16689, 10, -4 }, { -30804, 10, -4 }, { -5139, 10, -3 }, { -37865, 10, -4 }, { -48025, 10, -4 }, { -61743, 10, -4 }, { -69197, 10, -4 }, { -73002, 10, -4 }, { 5086, 10, -3 }, { 54575, 10, -4 }, { 44542, 10, -4 }, { 55311, 10, -4 }, { 56523, 10, -4 }, { 11882, 10, -4 }, { -13484, 10, -4 }, { -9224, 10, -4 }, { 25721, 10, -4 }, { 2018, 10, -4 }, { 10055, 10, -4 }, { 19876, 10, -4 }, { 24347, 10, -4 }, { 21755, 10, -4 }, { 18142, 10, -4 }, { -33782, 10, -4 }, { -52466, 10, -4 }, { -61292, 10, -4 }, { -74751, 10, -4 }, { -82838, 10, -4 } }, y { { 22748, 10, -4 }, { -16695, 10, -4 }, { 3178, 10, -4 }, { -10714, 10, -4 }, { -23412, 10, -4 }, { -30655, 10, -4 }, { -105, 10, -4 }, { 9815, 10, -4 }, { -161, 10, -4 }, { -7036, 10, -4 }, { 10032, 10, -4 }, { 731, 10, -3 }, { -15942, 10, -4 }, { 8298, 10, -4 }, { -21274, 10, -4 }, { 20997, 10, -4 }, { 17529, 10, -4 }, { 15688, 10, -4 }, { 30229, 10, -4 }, { 28494, 10, -4 }, { -33729, 10, -4 }, { 749, 10, -3 }, { 4749, 10, -4 }, { -5221, 10, -4 }, { -2506, 10, -4 }, { 733, 10, -3 }, { -11994, 10, -4 }, { -3527, 10, -4 }, { -10917, 10, -4 }, { 138, 10, -4 }, { -13412, 10, -4 }, { 1262, 10, -3 }, { 14601, 10, -4 }, { 268, 10, -4 }, { -51, 10, -4 }, { 2551, 10, -3 }, { 10777, 10, -4 }, { 3876, 10, -3 }, { 35746, 10, -4 }, { -3297, 10, -3 }, { -32821, 10, -4 }, { -43522, 10, -4 }, { -29346, 10, -4 }, { -39204, 10, -4 }, { -6343, 10, -4 }, { 11089, 10, -4 }, { -17143, 10, -4 }, { -463, 10, -4 }, { -1508, 10, -3 } }, z { { 8133, 10, -4 }, { 23743, 10, -4 }, { 14257, 10, -4 }, { -16377, 10, -4 }, { 3037, 10, -4 }, { -18913, 10, -4 }, { -5756, 10, -4 }, { -1153, 10, -3 }, { -7717, 10, -4 }, { 3881, 10, -4 }, { -3082, 10, -4 }, { -16394, 10, -4 }, { 11481, 10, -4 }, { -6639, 10, -4 }, { -10895, 10, -4 }, { 4661, 10, -4 }, { -2454, 10, -4 }, { -6254, 10, -4 }, { 8848, 10, -4 }, { 5292, 10, -4 }, { 9089, 10, -4 }, { 3758, 10, -4 }, { 378, 10, -4 }, { 6149, 10, -4 }, { 9239, 10, -4 }, { -14389, 10, -4 }, { 12198, 10, -4 }, { -7376, 10, -4 }, { 3632, 10, -4 }, { 10871, 10, -4 }, { 17, 10, -3 }, { -24665, 10, -4 }, { -10751, 10, -4 }, { -20898, 10, -4 }, { -12732, 10, -4 }, { -731, 10, -3 }, { -16053, 10, -4 }, { 14882, 10, -4 }, { 8636, 10, -4 }, { 5114, 10, -4 }, { 19974, 10, -4 }, { 647, 10, -3 }, { -28964, 10, -4 }, { -15265, 10, -4 }, { 18521, 10, -4 }, { -23747, 10, -4 }, { 21696, 10, -4 }, { -16139, 10, -4 }, { 5301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037BDC350000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785132, 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 { 40703, 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 { "11135609 99 18040990714435411274", "11421498 54 17059787632939574320", "11595378 159 16200437923144830915", "12166972 35 17459751424077643314", "12236239 1 16845301570345780501", "12553582 1 18273210872565600188", "12596602 18 16415482661973362443", "12730499 353 18335986479325185968", "13150687 139 18118146843034008292", "13402501 40 18260270771631363091", "13533116 47 18131355241172770817", "1361 2 18272937137020061015", "13782708 43 18334012822574576487", "14251740 57 17988650640210012351", "14347332 77 18410005517162391909", "14840074 17 17847063277201442991", "14910302 57 17385714786624208559", "15001296 14 17917146216753484919", "15003188 105 18261112903234088498", "15183329 4 18335139766074056553", "15419008 42 18049708634699063413", "15483637 11 17981044433697277471", "15537594 2 18343303686437477087", "16067690 210 14549024273549770963", "17134984 74 18338513157641998535", "17349148 13 17632582651909340005", "17844677 252 18412266134306838345", "17857418 61 18408884036439078899", "17909252 39 18334571300628221337", "19026451 147 18339077095274277106", "19377110 9 17418093230740324737", "19427546 62 17980479288994455736", "1979834 28 18059849545942317002", "20369508 70 18411134740603807872", "20511986 3 17274812593459778621", "20567600 247 18411977001524608775", "20645477 70 18412547621545698828", "21033650 10 16009590149272628669", "21197605 99 18124319564850945947", "21285901 2 17603864481590647141", "21344244 78 17704065201155257289", "21623969 137 18411982477037809415", "21703447 108 18272364295715233857", "22061861 79 18335136501740396413", "22224240 67 18128811027333170608", "23559900 14 17968663842890223741", "23569914 152 17471253329991280471", "239999 70 18412269466984831660", "25222932 49 18334855051885422623", "3004659 81 17603302614095643058", "3178227 256 18340201990559783328", "345986 75 17917711253992732913", "394071 54 18202009853862125761", "404807 78 17387714896532536290", "4340502 62 18271518814586539336", "439807 62 17821728308699229651", "46194498 28 17822578308133331341", "463206 1 18340767169126217655", "484989 97 18114759204089354058", "5104073 3 18342737386752988889", "5309563 4 18340771446702608732", "57359948 33 17458338624597057197", "59755656 215 18261392290956237945", "86090 222 18188223090652521323", "8988823 20 18342455967299219753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55289, 10, -2 }, { 1572, 10, -2 }, { 324, 10, -2 }, { 158, 10, -2 }, { 2909, 10, -2 }, { 82, 10, -2 }, { -7, 10, -2 }, { 476, 10, -2 }, { -52, 10, -2 }, { -478, 10, -2 }, { 57, 10, -2 }, { -96, 10, -2 }, { 61, 10, -2 }, { 93, 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 { 1220513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 11, 6, 121, 185, 196, 220, 64, 149, 109, 206, 115, 48, 231, 170, 182, 139, 160, 229, 215, 207, 150, 184, 250, 242, 192, 8, 89, 148, 203, 214, 125, 179, 138, 13, 96, 74, 156, 233, 175, 94, 34, 104, 137, 246, 29, 248, 114, 130, 190, 84, 9, 217, 93, 49, 172, 53, 26, 142, 195, 141, 45, 17, 47, 82, 247, 97, 119, 30, 159, 189, 100, 193, 24, 4, 58, 166, 183, 87, 120, 197, 134, 174, 38, 201, 101, 61, 43, 239, 218, 67, 208, 168, 7, 143, 92, 102, 211, 57, 25, 200, 237, 90, 154, 70, 3, 157, 161, 245, 123, 232, 91, 44, 219, 128, 107, 129, 224, 124, 131, 55, 243, 165, 86, 20, 235, 68, 204, 35, 225, 202, 66, 117, 169, 249, 103, 147, 176, 133, 12, 73, 22, 108, 226, 16, 135, 76, 223, 69, 63, 77, 88, 28, 162, 27, 40, 15, 238, 78, 111, 234, 110, 187, 230, 194, 140, 62, 95, 180, 188, 42, 46, 75, 19, 146, 10, 81, 41, 56, 5, 144, 153, 112, 80, 240, 236, 178, 122, 52, 51, 155, 173, 127, 152, 205, 50, 181, 213, 1, 72, 164, 21, 33, 228, 113, 167, 116, 98, 23, 212, 31, 241, 85, 145, 2, 210, 227, 106, 177, 65, 59, 14, 71, 151, 83, 32, 36, 199, 99, 105, 18, 54, 60, 118, 222, 198, 39, 37, 132, 79, 221, 244, 191, 136, 126, 163, 171, 158, 216, 186, 209 } } } } }, 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 -0.19", "10 0.06", "11 -0.14", "13 0.57", "14 -0.15", "15 0.56", "16 0.19", "17 -0.14", "18 0.2", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.3", "22 0.49", "23 0.19", "24 -0.2", "25 -0.11", "26 0.4", "27 -0.15", "28 -0.3", "29 -0.15", "3 -0.57", "35 0.15", "38 0.15", "39 0.15", "4 -0.7", "43 0.4", "44 0.4", "45 0.15", "46 0.06", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "6 -0.85", "7 0.29", "8 -0.62", "9 0.39" } }, { 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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 7 8 26 cation", "5 7 24 27 28 29 rings", "6 11 14 16 17 19 20 rings", "6 4 5 9 10 13 15 rings", "6 7 8 23 24 25 26 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 8 } } }