PC-Compounds ::= { { id { id cid 44144222 }, 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 }, element { s, f, f, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 5, 6, 20, 26, 44, 44, 44, 28, 36, 14, 15, 17, 36, 37, 67, 12, 13, 16, 45, 14, 46, 47, 15, 48, 49, 50, 51, 52, 53, 18, 54, 55, 19, 21, 24, 25, 20, 56, 22, 23, 57, 23, 28, 58, 30, 59, 31, 60, 27, 32, 28, 29, 34, 36, 33, 61, 33, 62, 35, 63, 64, 35, 65, 66, 38, 68, 69, 39, 40, 41, 70, 42, 71, 43, 44, 43, 72, 73 }, order { double, double, single, single, single, single, single, double, double, 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, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 9705, 10, -4 }, { 21553, 10, -4 }, { 20714, 10, -4 }, { 35936, 10, -4 }, { 7788, 10, -4 }, { 5098, 10, -4 }, { 29601, 10, -4 }, { 55281, 10, -4 }, { -32358, 10, -4 }, { 57942, 10, -4 }, { -60925, 10, -4 }, { -54452, 10, -4 }, { -52567, 10, -4 }, { -39901, 10, -4 }, { -38047, 10, -4 }, { -75312, 10, -4 }, { -18445, 10, -4 }, { -84709, 10, -4 }, { -11848, 10, -4 }, { 2045, 10, -4 }, { -11163, 10, -4 }, { 9511, 10, -4 }, { 2725, 10, -4 }, { -90901, 10, -4 }, { -87232, 10, -4 }, { 26905, 10, -4 }, { 32352, 10, -4 }, { 24239, 10, -4 }, { 46254, 10, -4 }, { -99617, 10, -4 }, { -95947, 10, -4 }, { 34927, 10, -4 }, { -102141, 10, -4 }, { 54363, 10, -4 }, { 487, 10, -2 }, { 53496, 10, -4 }, { 65035, 10, -4 }, { 55688, 10, -4 }, { 47173, 10, -4 }, { 55517, 10, -4 }, { 38489, 10, -4 }, { 46832, 10, -4 }, { 38318, 10, -4 }, { 29378, 10, -4 }, { -60832, 10, -4 }, { -59814, 10, -4 }, { -54825, 10, -4 }, { -52849, 10, -4 }, { -56813, 10, -4 }, { -35626, 10, -4 }, { -39527, 10, -4 }, { -37482, 10, -4 }, { -3247, 10, -3 }, { -78688, 10, -4 }, { -76086, 10, -4 }, { -17447, 10, -4 }, { -15927, 10, -4 }, { 8042, 10, -4 }, { -89, 10, -1 }, { -82572, 10, -4 }, { -104436, 10, -4 }, { -97931, 10, -4 }, { 30584, 10, -4 }, { -108931, 10, -4 }, { 6514, 10, -3 }, { 55005, 10, -4 }, { 55975, 10, -4 }, { 71219, 10, -4 }, { 71799, 10, -4 }, { 47296, 10, -4 }, { 62083, 10, -4 }, { 46696, 10, -4 }, { 31627, 10, -4 } }, y { { -36015, 10, -4 }, { 52517, 10, -4 }, { 32222, 10, -4 }, { 45918, 10, -4 }, { -37611, 10, -4 }, { -45878, 10, -4 }, { -329, 10, -4 }, { -858, 10, -3 }, { -7506, 10, -4 }, { -1001, 10, -4 }, { -4675, 10, -4 }, { -3297, 10, -4 }, { -14189, 10, -4 }, { 1273, 10, -4 }, { -954, 10, -3 }, { -9643, 10, -4 }, { -8388, 10, -4 }, { 1454, 10, -4 }, { -20175, 10, -4 }, { -20943, 10, -4 }, { 2522, 10, -4 }, { -1017, 10, -3 }, { 165, 10, -3 }, { 9087, 10, -4 }, { 4114, 10, -4 }, { -34356, 10, -4 }, { -22494, 10, -4 }, { -10536, 10, -4 }, { -21834, 10, -4 }, { 1938, 10, -3 }, { 14405, 10, -4 }, { -45412, 10, -4 }, { 22039, 10, -4 }, { -3283, 10, -3 }, { -44613, 10, -4 }, { -10149, 10, -4 }, { 11148, 10, -4 }, { 22693, 10, -4 }, { 2681, 10, -3 }, { 29301, 10, -4 }, { 37533, 10, -4 }, { 40025, 10, -4 }, { 44141, 10, -4 }, { 41934, 10, -4 }, { 517, 10, -3 }, { 3969, 10, -4 }, { -12925, 10, -4 }, { -24287, 10, -4 }, { -14876, 10, -4 }, { 1108, 10, -4 }, { 11606, 10, -4 }, { -133, 10, -4 }, { -1703, 10, -3 }, { -13814, 10, -4 }, { -17915, 10, -4 }, { -28811, 10, -4 }, { 11942, 10, -4 }, { 10414, 10, -4 }, { 7131, 10, -4 }, { -1815, 10, -4 }, { 25326, 10, -4 }, { 16461, 10, -4 }, { -54645, 10, -4 }, { 3005, 10, -3 }, { -32358, 10, -4 }, { -53152, 10, -4 }, { -2828, 10, -4 }, { 9319, 10, -4 }, { 13425, 10, -4 }, { 2171, 10, -3 }, { 262, 10, -2 }, { 45167, 10, -4 }, { 52512, 10, -4 } }, z { { 569, 10, -3 }, { 11299, 10, -4 }, { 19058, 10, -4 }, { 2621, 10, -3 }, { 1997, 10, -3 }, { -3886, 10, -4 }, { -9118, 10, -4 }, { -20525, 10, -4 }, { 613, 10, -4 }, { 1227, 10, -4 }, { 4397, 10, -4 }, { -9417, 10, -4 }, { 1302, 10, -3 }, { -8396, 10, -4 }, { 14006, 10, -4 }, { 3194, 10, -4 }, { -686, 10, -4 }, { -649, 10, -4 }, { 2671, 10, -4 }, { 1322, 10, -4 }, { -5349, 10, -4 }, { -3311, 10, -4 }, { -6657, 10, -4 }, { 9249, 10, -4 }, { -14106, 10, -4 }, { 3167, 10, -4 }, { -1613, 10, -4 }, { -489, 10, -3 }, { -3417, 10, -4 }, { 569, 10, -3 }, { -17667, 10, -4 }, { 6148, 10, -4 }, { -7769, 10, -4 }, { -47, 10, -3 }, { 4312, 10, -4 }, { -8348, 10, -4 }, { -2086, 10, -4 }, { -4269, 10, -4 }, { 5984, 10, -4 }, { -16553, 10, -4 }, { 3955, 10, -4 }, { -18582, 10, -4 }, { -8329, 10, -4 }, { 14911, 10, -4 }, { 9288, 10, -4 }, { -15596, 10, -4 }, { -14683, 10, -4 }, { 8721, 10, -4 }, { 23106, 10, -4 }, { -185, 10, -2 }, { -4726, 10, -4 }, { 19628, 10, -4 }, { 19742, 10, -4 }, { 12777, 10, -4 }, { -3982, 10, -4 }, { 618, 10, -3 }, { -7919, 10, -4 }, { -10289, 10, -4 }, { 19769, 10, -4 }, { -2193, 10, -3 }, { 13396, 10, -4 }, { -28145, 10, -4 }, { 9883, 10, -4 }, { -10541, 10, -4 }, { -186, 10, -3 }, { 6599, 10, -4 }, { 11028, 10, -4 }, { -10946, 10, -4 }, { 6227, 10, -4 }, { 15588, 10, -4 }, { -24637, 10, -4 }, { -28148, 10, -4 }, { -10115, 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 "02A1965E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1188491, 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 { 60944, 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 { "10675989 125 17986672778418031856", "11181472 205 18057050108487585483", "11578821 258 18337953369502341229", "12522641 24 18341891896333058149", "12925494 130 18196372743761908720", "13008946 282 18411689968190259385", "13165053 371 18261112929066975437", "13692115 27 17839464389740702726", "14017579 104 17822283566793446377", "14400156 413 18335134259161410781", "14537116 161 18202291311865215572", "14937079 2 18337391539385091835", "15320295 198 18334021621949488885", "15351339 4 18273223010396977792", "15439362 3 18197493128709710472", "15890870 6 18336551625125123740", "20156587 191 18261664880131651013", "4625314 4 18409733958875310503", "4760202 170 18340480093781288701", "5109719 28 18333450945587246481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85409, 10, -2 }, { 2751, 10, -2 }, { 711, 10, -2 }, { 154, 10, -2 }, { 8883, 10, -2 }, { 307, 10, -2 }, { -29, 10, -2 }, { 1665, 10, -2 }, { 588, 10, -2 }, { -1734, 10, -2 }, { -233, 10, -2 }, { -22, 10, -2 }, { 144, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1876624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 69, 18, 75, 27, 62, 41, 51, 37, 30, 53, 59, 17, 47, 32, 22, 67, 16, 60, 48, 58, 76, 7, 29, 42, 63, 34, 56, 24, 77, 8, 46, 28, 5, 64, 36, 4, 57, 45, 12, 44, 61, 68, 21, 71, 26, 52, 38, 72, 9, 40, 49, 55, 50, 74, 31, 11, 20, 15, 6, 13, 39, 73, 65, 23, 10, 66, 19, 33, 25, 54, 14, 2, 3, 43, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 1.32", "10 -0.73", "14 0.37", "15 0.37", "16 0.14", "17 0.1", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.01", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.09", "28 0.4", "29 0.09", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.54", "37 0.44", "38 -0.14", "39 -0.15", "4 -0.34", "40 -0.15", "41 -0.14", "42 -0.15", "43 -0.15", "44 1.16", "5 -0.65", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.57", "9 -0.84" } }, { 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 { 92, 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 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "6 1 20 22 26 27 28 rings", "6 17 19 20 21 22 23 rings", "6 18 24 25 30 31 33 rings", "6 26 27 29 32 34 35 rings", "6 38 39 40 41 42 43 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 44, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }