PC-Compounds ::= { { id { id cid 52892810 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 8, 9, 11, 27, 13, 24, 18, 29, 27, 8, 10, 8, 11, 12, 10, 15, 16, 17, 20, 30, 18, 21, 19, 22, 28, 25, 31, 26, 32, 23, 33, 19, 34, 23, 35, 22, 36, 37, 38, 27, 39, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -24123, 10, -4 }, { -14655, 10, -4 }, { 18865, 10, -4 }, { 28632, 10, -4 }, { -6543, 10, -4 }, { -22274, 10, -4 }, { -33563, 10, -4 }, { -26734, 10, -4 }, { -16281, 10, -4 }, { -16252, 10, -4 }, { -27339, 10, -4 }, { -46544, 10, -4 }, { 30937, 10, -4 }, { 55482, 10, -4 }, { -10567, 10, -4 }, { -10284, 10, -4 }, { -34097, 10, -4 }, { 35785, 10, -4 }, { 48057, 10, -4 }, { -53302, 10, -4 }, { 38361, 10, -4 }, { 50633, 10, -4 }, { -47079, 10, -4 }, { 8883, 10, -4 }, { -4729, 10, -4 }, { -4578, 10, -4 }, { -4634, 10, -4 }, { 68611, 10, -4 }, { 19331, 10, -4 }, { -51667, 10, -4 }, { -10643, 10, -4 }, { -10109, 10, -4 }, { -29319, 10, -4 }, { 51807, 10, -4 }, { -63419, 10, -4 }, { 34743, 10, -4 }, { 56342, 10, -4 }, { -52343, 10, -4 }, { 9521, 10, -4 }, { 9864, 10, -4 }, { -247, 10, -4 }, { 1, 10, -3 }, { 76639, 10, -4 }, { 68658, 10, -4 }, { 70765, 10, -4 }, { 11937, 10, -4 }, { 24564, 10, -4 }, { 14121, 10, -4 } }, y { { 14447, 10, -4 }, { -17448, 10, -4 }, { -21018, 10, -4 }, { -2655, 10, -4 }, { -21794, 10, -4 }, { 12421, 10, -4 }, { -6317, 10, -4 }, { 6403, 10, -4 }, { 27278, 10, -4 }, { 2441, 10, -3 }, { -17826, 10, -4 }, { -7009, 10, -4 }, { -14764, 10, -4 }, { -2216, 10, -4 }, { 39039, 10, -4 }, { 33653, 10, -4 }, { -30027, 10, -4 }, { -5573, 10, -4 }, { 701, 10, -4 }, { -19209, 10, -4 }, { -17682, 10, -4 }, { -11407, 10, -4 }, { -30718, 10, -4 }, { -19021, 10, -4 }, { 48017, 10, -4 }, { 45379, 10, -4 }, { -19668, 10, -4 }, { 448, 10, -3 }, { 8125, 10, -4 }, { 1832, 10, -4 }, { 4116, 10, -3 }, { 31691, 10, -4 }, { -39036, 10, -4 }, { 7837, 10, -4 }, { -19746, 10, -4 }, { -2488, 10, -3 }, { -13792, 10, -4 }, { -40217, 10, -4 }, { -26987, 10, -4 }, { -9174, 10, -4 }, { 57177, 10, -4 }, { 52479, 10, -4 }, { -1306, 10, -4 }, { 14595, 10, -4 }, { 5447, 10, -4 }, { 6252, 10, -4 }, { 17538, 10, -4 }, { 8941, 10, -4 } }, z { { -14135, 10, -4 }, { 10437, 10, -4 }, { -2346, 10, -4 }, { -20875, 10, -4 }, { -11069, 10, -4 }, { 1151, 10, -3 }, { 607, 10, -4 }, { 731, 10, -4 }, { -5702, 10, -4 }, { 7983, 10, -4 }, { 5442, 10, -4 }, { -445, 10, -3 }, { -35, 10, -3 }, { 3925, 10, -4 }, { -10825, 10, -4 }, { 1683, 10, -3 }, { 522, 10, -3 }, { -9655, 10, -4 }, { -7516, 10, -4 }, { -4673, 10, -4 }, { 11094, 10, -4 }, { 1323, 10, -3 }, { 161, 10, -4 }, { 7464, 10, -4 }, { -1854, 10, -4 }, { 11798, 10, -4 }, { 83, 10, -3 }, { 6199, 10, -4 }, { -20008, 10, -4 }, { -8174, 10, -4 }, { -21473, 10, -4 }, { 27513, 10, -4 }, { 8975, 10, -4 }, { -14814, 10, -4 }, { -8587, 10, -4 }, { 18384, 10, -4 }, { 22165, 10, -4 }, { -6, 10, -4 }, { 14943, 10, -4 }, { 1219, 10, -3 }, { -5613, 10, -4 }, { 18624, 10, -4 }, { 1521, 10, -4 }, { 1998, 10, -4 }, { 16895, 10, -4 }, { -1216, 10, -3 }, { -18052, 10, -4 }, { -29586, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327148A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 964827, 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 { 40681, 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 { "100830 39 18410570653390985898", "10670039 82 18339655460334510302", "10937287 8 17547008524891793825", "12107183 9 17467899780392362026", "12156800 1 16229657500218917661", "12166972 35 17895192267865611574", "12788726 201 18335153002619794622", "13540713 4 17754726463091167995", "13560911 43 17894908572892195648", "14068700 675 18261393381793834348", "14081887 123 18339643330692796772", "14394314 77 18408888438485781857", "14790565 3 17764875689353762441", "15064986 96 17832126592242673275", "15419008 47 18060136570512315832", "15961568 22 18340208583117707116", "17627616 140 17758688028627887132", "18336668 15 18040714809249717189", "21033650 10 18191046538002799094", "21133410 90 18264751290315755317", "21344244 246 17693359450131129799", "22956985 138 17178849631853175835", "23559900 14 18120365721548445285", "24771750 20 17975421523248564271", "25019877 29 16701466800009662863", "3117164 225 17830723267603665202", "392239 28 18411986870842406072", "4366758 6 17252550536302428076", "4616759 239 17750790142711864984", "463206 1 18189062035087942139", "469060 322 18339938064069994579", "532947 4 17979637063334570049", "550186 7 18200878383794352110", "5895379 119 18265071149878926206", "613672 6 18271814544454171959", "653340 110 18339079268569751032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5722, 10, -1 }, { 1165, 10, -2 }, { 556, 10, -2 }, { 151, 10, -2 }, { 1455, 10, -2 }, { 739, 10, -2 }, { -31, 10, -2 }, { -865, 10, -2 }, { 7, 10, -1 }, { -542, 10, -2 }, { 119, 10, -2 }, { 71, 10, -2 }, { 69, 10, -2 }, { -41, 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 { 124316, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 41, 51, 94, 30, 84, 79, 33, 82, 67, 89, 6, 17, 40, 80, 78, 83, 54, 20, 12, 36, 48, 32, 95, 77, 59, 25, 61, 56, 64, 55, 85, 70, 16, 38, 27, 47, 73, 91, 92, 75, 69, 65, 81, 43, 62, 60, 49, 23, 24, 11, 22, 37, 29, 35, 90, 3, 5, 63, 76, 46, 7, 88, 52, 71, 10, 31, 93, 21, 26, 39, 68, 74, 8, 42, 57, 58, 45, 50, 14, 4, 44, 53, 19, 18, 66, 28, 72, 2, 86, 13, 15, 34, 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 { "40", "1 -0.08", "10 0.23", "11 0.08", "12 -0.15", "13 0.08", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 -0.15", "26 -0.15", "27 0.66", "28 0.14", "29 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "42 0.15", "5 -0.57", "6 -0.57", "7 0.05", "8 0.33", "9 0.04" } }, { 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 { 7, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 8 9 10 rings", "6 13 14 18 19 21 22 rings", "6 7 11 12 17 20 23 rings", "6 9 10 15 16 25 26 rings" } } }, count { heavy-atom 29, 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 1 } } }