PC-Compounds ::= { { id { id cid 56661555 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { cl, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 27, 10, 22, 9, 31, 19, 57, 28, 75, 13, 20, 23, 8, 12, 13, 14, 10, 16, 17, 10, 11, 15, 36, 12, 19, 37, 38, 39, 18, 40, 15, 41, 42, 43, 44, 20, 45, 46, 21, 22, 21, 47, 48, 24, 26, 49, 50, 27, 28, 25, 51, 52, 33, 34, 35, 29, 30, 53, 54, 55, 56, 32, 32, 30, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 13, bottom 12, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 8, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 19, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 7, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 24, bottom 11, below 26, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 53239, 10, -4 }, { 10285, 10, -4 }, { -17896, 10, -4 }, { -31701, 10, -4 }, { 35176, 10, -4 }, { 11245, 10, -4 }, { 658, 10, -4 }, { 7051, 10, -4 }, { -11385, 10, -4 }, { 239, 10, -4 }, { -21328, 10, -4 }, { -14257, 10, -4 }, { 9885, 10, -4 }, { -139, 10, -4 }, { -6083, 10, -4 }, { 819, 10, -3 }, { 2032, 10, -3 }, { 24669, 10, -4 }, { -34278, 10, -4 }, { 15109, 10, -4 }, { 2923, 10, -3 }, { 21784, 10, -4 }, { 722, 10, -4 }, { -46474, 10, -4 }, { 6197, 10, -4 }, { -37216, 10, -4 }, { 41139, 10, -4 }, { 33423, 10, -4 }, { 12914, 10, -4 }, { -533, 10, -4 }, { -10918, 10, -4 }, { 43306, 10, -4 }, { -59156, 10, -4 }, { -43541, 10, -4 }, { -49875, 10, -4 }, { -3862, 10, -4 }, { -23877, 10, -4 }, { -15066, 10, -4 }, { -18738, 10, -4 }, { 6088, 10, -4 }, { -6285, 10, -4 }, { 9534, 10, -4 }, { -13458, 10, -4 }, { 1973, 10, -4 }, { -1773, 10, -4 }, { 13747, 10, -4 }, { 24905, 10, -4 }, { 3183, 10, -3 }, { 25949, 10, -4 }, { 13682, 10, -4 }, { -4454, 10, -4 }, { -6982, 10, -4 }, { 10098, 10, -4 }, { -46672, 10, -4 }, { -39244, 10, -4 }, { -30778, 10, -4 }, { -38424, 10, -4 }, { 21491, 10, -4 }, { 13396, 10, -4 }, { -9071, 10, -4 }, { -989, 10, -4 }, { -15502, 10, -4 }, { -12605, 10, -4 }, { -331, 10, -4 }, { 52579, 10, -4 }, { -62978, 10, -4 }, { -6731, 10, -3 }, { -57473, 10, -4 }, { -52571, 10, -4 }, { -36062, 10, -4 }, { -40467, 10, -4 }, { -4199, 10, -3 }, { -58935, 10, -4 }, { -51819, 10, -4 }, { 43922, 10, -4 } }, y { { 183, 10, -4 }, { -25604, 10, -4 }, { -2987, 10, -3 }, { -3524, 10, -4 }, { -39893, 10, -4 }, { 26837, 10, -4 }, { 4661, 10, -4 }, { -1835, 10, -4 }, { -17814, 10, -4 }, { -14969, 10, -4 }, { -5795, 10, -4 }, { 7433, 10, -4 }, { 16925, 10, -4 }, { -5406, 10, -4 }, { -18861, 10, -4 }, { 8088, 10, -4 }, { -6973, 10, -4 }, { 12282, 10, -4 }, { -7858, 10, -4 }, { 21249, 10, -4 }, { -414, 10, -4 }, { -20162, 10, -4 }, { 36812, 10, -4 }, { 566, 10, -4 }, { 5018, 10, -3 }, { -22963, 10, -4 }, { -7029, 10, -4 }, { -26938, 10, -4 }, { 5861, 10, -3 }, { 62587, 10, -4 }, { -41281, 10, -4 }, { -20126, 10, -4 }, { -1881, 10, -4 }, { 15747, 10, -4 }, { -2963, 10, -4 }, { -14409, 10, -4 }, { -5024, 10, -4 }, { 14405, 10, -4 }, { 12644, 10, -4 }, { 22012, 10, -4 }, { -103, 10, -3 }, { -7257, 10, -4 }, { -22018, 10, -4 }, { -26254, 10, -4 }, { 10341, 10, -4 }, { 3521, 10, -4 }, { 10442, 10, -4 }, { 20377, 10, -4 }, { 19554, 10, -4 }, { 28465, 10, -4 }, { 37741, 10, -4 }, { 33984, 10, -4 }, { 50519, 10, -4 }, { -24347, 10, -4 }, { -27602, 10, -4 }, { -28795, 10, -4 }, { -7384, 10, -4 }, { 64488, 10, -4 }, { 54923, 10, -4 }, { 61586, 10, -4 }, { 71152, 10, -4 }, { -49926, 10, -4 }, { -42901, 10, -4 }, { -41876, 10, -4 }, { -25268, 10, -4 }, { -12077, 10, -4 }, { 4728, 10, -4 }, { 141, 10, -4 }, { 21482, 10, -4 }, { 18853, 10, -4 }, { 18969, 10, -4 }, { -53, 10, -4 }, { 2317, 10, -4 }, { -13653, 10, -4 }, { -42854, 10, -4 } }, z { { 17766, 10, -4 }, { -12285, 10, -4 }, { -5555, 10, -4 }, { 18707, 10, -4 }, { -7832, 10, -4 }, { -2647, 10, -4 }, { 4874, 10, -4 }, { -7593, 10, -4 }, { -183, 10, -3 }, { -11758, 10, -4 }, { -269, 10, -3 }, { 1561, 10, -4 }, { 8208, 10, -4 }, { 16956, 10, -4 }, { 12544, 10, -4 }, { -19369, 10, -4 }, { -3519, 10, -4 }, { 11736, 10, -4 }, { 5223, 10, -4 }, { -15603, 10, -4 }, { 483, 10, -3 }, { -7134, 10, -4 }, { -3479, 10, -4 }, { -277, 10, -4 }, { -7304, 10, -4 }, { 5973, 10, -4 }, { 7801, 10, -4 }, { -4228, 10, -4 }, { 3135, 10, -4 }, { -2209, 10, -4 }, { -74, 10, -3 }, { 3036, 10, -4 }, { 8244, 10, -4 }, { 358, 10, -4 }, { -14903, 10, -4 }, { -21928, 10, -4 }, { -13313, 10, -4 }, { -6796, 10, -4 }, { 10059, 10, -4 }, { 17167, 10, -4 }, { 24929, 10, -4 }, { 21724, 10, -4 }, { 1996, 10, -3 }, { 13418, 10, -4 }, { -23357, 10, -4 }, { -27671, 10, -4 }, { 22564, 10, -4 }, { 982, 10, -3 }, { -15446, 10, -4 }, { -23741, 10, -4 }, { 6156, 10, -4 }, { -10741, 10, -4 }, { -17402, 10, -4 }, { 11384, 10, -4 }, { -3725, 10, -4 }, { 12539, 10, -4 }, { 24561, 10, -4 }, { 102, 10, -4 }, { 13308, 10, -4 }, { 4379, 10, -4 }, { -8825, 10, -4 }, { -5681, 10, -4 }, { 9954, 10, -4 }, { -3096, 10, -4 }, { 551, 10, -3 }, { 7188, 10, -4 }, { 5042, 10, -4 }, { 18865, 10, -4 }, { -2103, 10, -4 }, { -6965, 10, -4 }, { 10353, 10, -4 }, { -21899, 10, -4 }, { -18129, 10, -4 }, { -16181, 10, -4 }, { -4774, 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 "0360963300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1990069, 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 { 62836, 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 { "10439779 11 18413393159173593281", "10863032 1 18128531750793899410", "10906281 52 18335994137810595778", "10930396 42 18121465074352356594", "11421498 54 13623809376386118277", "11578080 2 16771806999945466531", "12035758 1 18409722958957176323", "12156800 1 12796090803540790266", "12166972 35 18343301496447091907", "12422481 6 18265593512222705728", "12788726 201 18188494567214053976", "13004483 165 18263354811874968346", "13134695 92 18409169908950662957", "13140716 1 18055069019439349922", "13540713 4 17697306323560940966", "14028597 1 17532362076901150800", "140371 6 18411425028737411169", "14725015 67 18122903123259873514", "14955137 171 18334580152402765826", "15439362 3 18266450091900638205", "15463212 79 16897923367242203752", "15664445 248 18269009725020731708", "15840311 113 17559688231075797211", "16945 1 18339928207051718222", "17349148 13 18060139838682071723", "17980427 23 18199176468020873366", "1813 80 17749391429970303390", "20600515 1 18343310244636038636", "20642791 178 18120936376499271776", "20691752 17 18198081186909880290", "20739085 24 18197523764789975905", "21033648 29 18129926919627934777", "22121540 332 17767374930358866585", "229495 10 17773292566690418932", "23419403 2 17199920299256997370", "23558518 356 17831019031609164284", "23559900 14 18338800142428201522", "3380486 145 18410852153219888122", "3493558 16 18201434813291631817", "57527452 28 16008739196323945080", "6004065 56 18338783594509963191", "653340 110 17906448831619281728", "9777508 108 17618220607462462984", "9896288 288 17903900181573772354", "9981440 41 17399794294673684769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6937, 10, -1 }, { 842, 10, -2 }, { 659, 10, -2 }, { 146, 10, -2 }, { 64, 10, -1 }, { 1184, 10, -2 }, { -3, 10, -2 }, { -428, 10, -2 }, { -238, 10, -2 }, { -38, 10, -1 }, { 134, 10, -2 }, { -27, 10, -2 }, { -13, 10, -2 }, { 43, 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 { 1537899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.28", "13 0.27", "17 -0.14", "18 0.14", "19 0.28", "2 -0.36", "20 0.27", "21 -0.14", "22 0.08", "23 0.37", "25 -0.19", "27 0.18", "28 0.08", "29 -0.2", "3 -0.56", "30 -0.2", "31 0.28", "32 -0.15", "4 -0.68", "5 -0.53", "53 0.1", "57 0.4", "58 0.1", "59 0.1", "6 -0.81", "60 0.1", "61 0.1", "65 0.15", "75 0.45", "8 0.14", "9 0.28" } }, { 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 { 74, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "4 24 33 34 35 hydrophobe", "5 2 8 10 17 22 rings", "6 17 21 22 27 28 32 rings", "6 6 7 8 13 16 20 rings", "6 7 8 13 17 18 21 rings", "8 7 8 9 10 11 12 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }