PC-Compounds ::= { { id { id cid 53316264 }, 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 }, element { cl, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 36, 36, 38, 38, 40, 41, 41, 41 }, aid2 { 35, 37, 37, 37, 39, 39, 39, 22, 41, 22, 14, 16, 17, 13, 16, 16, 21, 45, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 26, 27, 46, 47, 48, 25, 49, 50, 29, 51, 30, 52, 28, 34, 31, 53, 32, 54, 36, 37, 35, 55, 35, 56, 33, 57, 33, 58, 39, 38, 59, 40, 60, 40, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 42608, 10, -4 }, { -41781, 10, -4 }, { -23836, 10, -4 }, { -23941, 10, -4 }, { -25409, 10, -4 }, { -43227, 10, -4 }, { -36749, 10, -4 }, { 51158, 10, -4 }, { 55054, 10, -4 }, { 10561, 10, -4 }, { 14035, 10, -4 }, { -7101, 10, -4 }, { 28386, 10, -4 }, { 24434, 10, -4 }, { 33157, 10, -4 }, { 6296, 10, -4 }, { 749, 10, -4 }, { 31974, 10, -4 }, { -7786, 10, -4 }, { 28736, 10, -4 }, { -12607, 10, -4 }, { 47776, 10, -4 }, { 23144, 10, -4 }, { 44092, 10, -4 }, { -27455, 10, -4 }, { -2477, 10, -4 }, { -21013, 10, -4 }, { -36428, 10, -4 }, { 26429, 10, -4 }, { 47377, 10, -4 }, { -10392, 10, -4 }, { -28929, 10, -4 }, { -23618, 10, -4 }, { -32216, 10, -4 }, { 38545, 10, -4 }, { -50162, 10, -4 }, { -31569, 10, -4 }, { -45952, 10, -4 }, { -32089, 10, -4 }, { -54925, 10, -4 }, { 65148, 10, -4 }, { 33498, 10, -4 }, { 5286, 10, -4 }, { -5318, 10, -4 }, { -13181, 10, -4 }, { 23154, 10, -4 }, { 3927, 10, -3 }, { 27199, 10, -4 }, { -9959, 10, -4 }, { -8117, 10, -4 }, { 13569, 10, -4 }, { 51063, 10, -4 }, { 7927, 10, -4 }, { -25259, 10, -4 }, { 1943, 10, -3 }, { 56854, 10, -4 }, { -6029, 10, -4 }, { -39226, 10, -4 }, { -25334, 10, -4 }, { -5734, 10, -3 }, { -4966, 10, -3 }, { -65619, 10, -4 }, { 6875, 10, -3 }, { 7073, 10, -3 }, { 6659, 10, -3 } }, y { { 34226, 10, -4 }, { 4947, 10, -4 }, { 5003, 10, -4 }, { -5541, 10, -4 }, { 44927, 10, -4 }, { 32526, 10, -4 }, { 43893, 10, -4 }, { -424, 10, -4 }, { -21297, 10, -4 }, { -11648, 10, -4 }, { -16806, 10, -4 }, { -18379, 10, -4 }, { -13705, 10, -4 }, { -11406, 10, -4 }, { -12347, 10, -4 }, { -1553, 10, -3 }, { -8254, 10, -4 }, { -162, 10, -3 }, { 3327, 10, -4 }, { -10622, 10, -4 }, { -22629, 10, -4 }, { -12153, 10, -4 }, { 914, 10, -3 }, { -1298, 10, -4 }, { -24664, 10, -4 }, { 13125, 10, -4 }, { 4274, 10, -4 }, { -15311, 10, -4 }, { 20219, 10, -4 }, { 978, 10, -3 }, { 23867, 10, -4 }, { 15016, 10, -4 }, { 24813, 10, -4 }, { -36111, 10, -4 }, { 20539, 10, -4 }, { -17405, 10, -4 }, { -2981, 10, -4 }, { -38204, 10, -4 }, { 36283, 10, -4 }, { -28851, 10, -4 }, { 1279, 10, -4 }, { -2244, 10, -3 }, { -5206, 10, -4 }, { -17097, 10, -4 }, { -18843, 10, -4 }, { -17809, 10, -4 }, { -13174, 10, -4 }, { -524, 10, -4 }, { -15619, 10, -4 }, { -32195, 10, -4 }, { 9097, 10, -4 }, { -9613, 10, -4 }, { 13017, 10, -4 }, { -33, 10, -2 }, { 28511, 10, -4 }, { 9894, 10, -4 }, { 31453, 10, -4 }, { 15661, 10, -4 }, { -43477, 10, -4 }, { -1026, 10, -3 }, { -47115, 10, -4 }, { -30482, 10, -4 }, { -6491, 10, -4 }, { 1072, 10, -4 }, { 11031, 10, -4 } }, z { { -38659, 10, -4 }, { -2499, 10, -3 }, { -12712, 10, -4 }, { -31665, 10, -4 }, { 2336, 10, -4 }, { 3562, 10, -4 }, { 20859, 10, -4 }, { 17152, 10, -4 }, { 7929, 10, -4 }, { 16956, 10, -4 }, { -6304, 10, -4 }, { 263, 10, -3 }, { -4905, 10, -4 }, { 19686, 10, -4 }, { 9412, 10, -4 }, { 41, 10, -2 }, { 27375, 10, -4 }, { -13429, 10, -4 }, { 23006, 10, -4 }, { 34158, 10, -4 }, { -982, 10, -3 }, { 11288, 10, -4 }, { -14335, 10, -4 }, { -20331, 10, -4 }, { -8599, 10, -4 }, { 14615, 10, -4 }, { 27334, 10, -4 }, { -13754, 10, -4 }, { -22146, 10, -4 }, { -28143, 10, -4 }, { 10556, 10, -4 }, { 23275, 10, -4 }, { 14886, 10, -4 }, { -2207, 10, -4 }, { -2905, 10, -3 }, { -12515, 10, -4 }, { -20637, 10, -4 }, { -968, 10, -4 }, { 10518, 10, -4 }, { -6122, 10, -4 }, { 19657, 10, -4 }, { -9189, 10, -4 }, { 36851, 10, -4 }, { 29692, 10, -4 }, { 10728, 10, -4 }, { 40263, 10, -4 }, { 35637, 10, -4 }, { 38096, 10, -4 }, { -17765, 10, -4 }, { -12819, 10, -4 }, { -9288, 10, -4 }, { -1974, 10, -3 }, { 11578, 10, -4 }, { 33868, 10, -4 }, { -22795, 10, -4 }, { -33466, 10, -4 }, { 4116, 10, -4 }, { 26689, 10, -4 }, { 1857, 10, -4 }, { -16447, 10, -4 }, { 4012, 10, -4 }, { -5154, 10, -4 }, { 26468, 10, -4 }, { 10247, 10, -4 }, { 24381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095558, 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 { 35522, 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 { "10462674 369 18128249189554719855", "11479125 193 17894353280813333893", "12156800 1 17988653986184539133", "12166972 35 18041263457579545682", "12633046 712 16269427836907739572", "12655364 131 17604136139258978216", "12788726 201 18339933713431913263", "14004853 49 17840880573037684569", "14849402 71 16950834929994525510", "16728300 4 11239737249096806221", "1813 80 17417254380377413019", "21641784 216 18271535306880725497", "22182313 1 16415483727304905186", "23569943 247 16954471912348755450", "25223398 141 17988650653458696686", "27425 322 16914815817315171457", "3388396 114 18047773755895574564", "4058900 60 17196854775293301513", "469060 322 18271535260021623243", "50150288 127 18050608185149888705", "5081480 168 17700977897506405887", "508180 173 16516784997704517262", "5895379 119 18411702058886849934", "6086070 43 16081078299756447954", "6376802 137 15289806957145910104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77531, 10, -2 }, { 1216, 10, -2 }, { 473, 10, -2 }, { 4, 10, 0 }, { 517, 10, -2 }, { 446, 10, -2 }, { 13, 10, -2 }, { -252, 10, -2 }, { -467, 10, -2 }, { -434, 10, -2 }, { 33, 10, -2 }, { 175, 10, -2 }, { 2, 10, 0 }, { -751, 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 { 1677395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 179, 106, 143, 33, 192, 136, 195, 148, 51, 54, 104, 113, 108, 152, 123, 37, 172, 142, 89, 187, 38, 105, 128, 155, 127, 107, 83, 116, 84, 111, 87, 95, 193, 197, 114, 28, 180, 77, 183, 119, 144, 167, 4, 186, 146, 196, 66, 92, 141, 185, 153, 88, 118, 151, 74, 145, 10, 22, 76, 156, 53, 23, 78, 175, 96, 165, 132, 18, 164, 121, 20, 15, 150, 44, 79, 131, 188, 63, 168, 26, 56, 101, 174, 158, 39, 189, 173, 58, 80, 159, 27, 134, 157, 86, 81, 65, 112, 45, 97, 133, 75, 9, 169, 102, 177, 73, 126, 61, 40, 68, 122, 64, 124, 194, 13, 171, 135, 32, 139, 36, 70, 12, 125, 140, 71, 2, 8, 57, 184, 103, 50, 69, 154, 21, 25, 117, 161, 170, 90, 55, 85, 47, 147, 129, 99, 191, 52, 162, 94, 163, 43, 72, 31, 46, 11, 17, 130, 41, 115, 3, 110, 176, 42, 49, 60, 62, 82, 109, 34, 137, 48, 35, 138, 7, 19, 14, 6, 24, 93, 182, 120, 190, 29, 67, 98, 30, 160, 149, 16, 166, 178, 59, 5, 100, 181 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.18", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 0.18", "36 -0.15", "37 1.16", "38 -0.15", "39 1.16", "4 -0.34", "40 -0.15", "41 0.28", "45 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { 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 { 104, 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 { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 23 24 29 30 35 rings", "6 19 26 27 31 32 33 rings", "6 25 28 34 36 38 40 rings" } } }, count { heavy-atom 41, 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 2 } } }