PC-Compounds ::= { { id { id cid 54067947 }, 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 }, element { 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 25, 15, 21, 26, 21, 8, 9, 13, 7, 8, 10, 9, 11, 12, 15, 14, 28, 29, 17, 30, 31, 18, 32, 16, 33, 19, 20, 21, 18, 34, 35, 36, 37, 22, 38, 23, 39, 24, 40, 24, 41, 42, 43, 44, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 49, 50 }, conformers { { x { { -19258, 10, -4 }, { -35419, 10, -4 }, { -24778, 10, -4 }, { -32606, 10, -4 }, { -8928, 10, -4 }, { 9885, 10, -4 }, { -703, 10, -4 }, { 465, 10, -3 }, { -12129, 10, -4 }, { 23951, 10, -4 }, { 344, 10, -4 }, { 10066, 10, -4 }, { -17306, 10, -4 }, { 33486, 10, -4 }, { -25253, 10, -4 }, { -12104, 10, -4 }, { -5156, 10, -4 }, { 2039, 10, -4 }, { 41534, 10, -4 }, { 34183, 10, -4 }, { -28079, 10, -4 }, { 5028, 10, -3 }, { 42929, 10, -4 }, { 50977, 10, -4 }, { -32871, 10, -4 }, { -26935, 10, -4 }, { -228, 10, -2 }, { 24961, 10, -4 }, { 27414, 10, -4 }, { -5015, 10, -4 }, { 10705, 10, -4 }, { 20535, 10, -4 }, { -27632, 10, -4 }, { 239, 10, -4 }, { -4057, 10, -4 }, { -15777, 10, -4 }, { 6024, 10, -4 }, { 41244, 10, -4 }, { 27995, 10, -4 }, { 56574, 10, -4 }, { 43476, 10, -4 }, { 57794, 10, -4 }, { -37913, 10, -4 }, { -37889, 10, -4 }, { -34167, 10, -4 }, { -20952, 10, -4 }, { -37545, 10, -4 }, { -24316, 10, -4 }, { -12252, 10, -4 }, { -28576, 10, -4 } }, y { { 43192, 10, -4 }, { -3912, 10, -4 }, { -16989, 10, -4 }, { -30572, 10, -4 }, { 10431, 10, -4 }, { 554, 10, -4 }, { -883, 10, -3 }, { 12365, 10, -4 }, { -2536, 10, -4 }, { -188, 10, -3 }, { -22848, 10, -4 }, { 25244, 10, -4 }, { 2044, 10, -3 }, { -3426, 10, -4 }, { -8211, 10, -4 }, { 32556, 10, -4 }, { -24882, 10, -4 }, { 34958, 10, -4 }, { 7277, 10, -4 }, { -15544, 10, -4 }, { -2025, 10, -3 }, { 5863, 10, -4 }, { -1696, 10, -3 }, { -6257, 10, -4 }, { 3974, 10, -3 }, { -27306, 10, -4 }, { -22218, 10, -4 }, { -10677, 10, -4 }, { 6421, 10, -4 }, { -29481, 10, -4 }, { -2636, 10, -3 }, { 27306, 10, -4 }, { 17573, 10, -4 }, { -18668, 10, -4 }, { -35351, 10, -4 }, { -22288, 10, -4 }, { 44827, 10, -4 }, { 16733, 10, -4 }, { -23975, 10, -4 }, { 14184, 10, -4 }, { -26397, 10, -4 }, { -7361, 10, -4 }, { 48663, 10, -4 }, { 37263, 10, -4 }, { 31962, 10, -4 }, { -36098, 10, -4 }, { -30042, 10, -4 }, { -29878, 10, -4 }, { -19275, 10, -4 }, { -13318, 10, -4 } }, z { { -7544, 10, -4 }, { 12959, 10, -4 }, { -14332, 10, -4 }, { 2843, 10, -4 }, { 4915, 10, -4 }, { 12088, 10, -4 }, { 12693, 10, -4 }, { 7277, 10, -4 }, { 8244, 10, -4 }, { 15922, 10, -4 }, { 17287, 10, -4 }, { 4455, 10, -4 }, { -25, 10, -4 }, { 4172, 10, -4 }, { 7139, 10, -4 }, { -2655, 10, -4 }, { 31433, 10, -4 }, { -315, 10, -4 }, { 271, 10, -4 }, { -2699, 10, -4 }, { -1692, 10, -4 }, { -10502, 10, -4 }, { -13474, 10, -4 }, { -17375, 10, -4 }, { -944, 10, -3 }, { -23999, 10, -4 }, { -37645, 10, -4 }, { 22389, 10, -4 }, { 22239, 10, -4 }, { 10406, 10, -4 }, { 17078, 10, -4 }, { 6299, 10, -4 }, { -1436, 10, -4 }, { 38661, 10, -4 }, { 34432, 10, -4 }, { 3201, 10, -3 }, { -2427, 10, -4 }, { 5602, 10, -4 }, { 229, 10, -4 }, { -13519, 10, -4 }, { -18822, 10, -4 }, { -25757, 10, -4 }, { -13316, 10, -4 }, { -11, 10, -4 }, { -1706, 10, -3 }, { -21355, 10, -4 }, { -24123, 10, -4 }, { -45301, 10, -4 }, { -37623, 10, -4 }, { -40351, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033902EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664617, 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 { 40699, 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 { "10871710 139 18114195098346436184", "11477941 20 18267605623097703636", "11578080 2 17202178880718808073", "11621639 254 18052272971115872836", "12160290 23 18197763436860745729", "12173636 292 17895772702931425674", "12553582 1 18335700597827827754", "12788726 201 18259991457044243280", "13149001 5 17681266986176954442", "14114206 34 18187915205557514207", "14790565 3 18048325448428898521", "15484559 13 17541364748939361421", "17357779 13 18338802346258231426", "1813 80 18270396238462072647", "18603816 31 16056034611377551662", "20602899 9 17629192711094318193", "20775530 9 16914800703335799894", "21344244 181 17700685173699422973", "21421566 26 18273216400019510084", "22620623 9 18272080578632939276", "238 59 17041457987429356487", "26353 1 18196355121105073924", "2748010 2 17468481864118475576", "394222 165 17247240998910001216", "437795 70 17985517105839150061", "46194498 28 17546131544394473495", "484985 159 16986618380990721622", "59025328 239 17555423461093650765", "6913067 236 17985812947534101994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52719, 10, -2 }, { 784, 10, -2 }, { 489, 10, -2 }, { 258, 10, -2 }, { 973, 10, -2 }, { 439, 10, -2 }, { -117, 10, -2 }, { -192, 10, -2 }, { -471, 10, -2 }, { -609, 10, -2 }, { -155, 10, -2 }, { -128, 10, -2 }, { -321, 10, -2 }, { -9, 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 { 1133127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 12, 33, 10, 46, 21, 35, 40, 28, 48, 31, 47, 27, 20, 36, 19, 49, 34, 32, 38, 43, 18, 5, 8, 26, 44, 22, 23, 17, 45, 13, 37, 14, 6, 9, 16, 24, 15, 25, 7, 39, 50, 11, 29, 3, 4, 2, 41, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.32", "11 0.18", "12 -0.11", "13 -0.18", "14 -0.14", "15 0.65", "16 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.72", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "3 -0.43", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.33", "6 -0.18", "7 -0.18", "8 -0.2", "9 -0.24" } }, { 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 { 8, 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 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 9 rings", "6 14 19 20 22 23 24 rings", "6 5 8 12 13 16 18 rings" } } }, count { heavy-atom 27, 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 } } }