PC-Compounds ::= { { id { id cid 53316306 }, 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 }, element { cl, 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, 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, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 32, 32, 32 }, aid2 { 24, 31, 31, 31, 18, 32, 18, 11, 13, 14, 10, 13, 13, 21, 39, 12, 15, 33, 12, 17, 18, 16, 34, 35, 19, 20, 22, 23, 36, 37, 38, 24, 40, 25, 41, 29, 42, 43, 26, 44, 27, 45, 30, 30, 48, 28, 46, 28, 47, 31, 49, 50, 51, 52, 53, 54, 55 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 33, 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 }, conformers { { x { { -199, 10, -4 }, { 62784, 10, -4 }, { 49179, 10, -4 }, { 5727, 10, -3 }, { -48843, 10, -4 }, { -38616, 10, -4 }, { -4409, 10, -4 }, { -14088, 10, -4 }, { 5485, 10, -4 }, { -25089, 10, -4 }, { -15986, 10, -4 }, { -25996, 10, -4 }, { -4771, 10, -4 }, { 7658, 10, -4 }, { -24562, 10, -4 }, { 19244, 10, -4 }, { -16703, 10, -4 }, { -38413, 10, -4 }, { -13869, 10, -4 }, { -34767, 10, -4 }, { 6131, 10, -4 }, { 30856, 10, -4 }, { 18381, 10, -4 }, { -13382, 10, -4 }, { -34281, 10, -4 }, { 41601, 10, -4 }, { 29127, 10, -4 }, { 40738, 10, -4 }, { 18583, 10, -4 }, { -23588, 10, -4 }, { 52233, 10, -4 }, { -61707, 10, -4 }, { -34176, 10, -4 }, { 9834, 10, -4 }, { 6619, 10, -4 }, { -9881, 10, -4 }, { -26707, 10, -4 }, { -14217, 10, -4 }, { 116, 10, -2 }, { -588, 10, -3 }, { -43167, 10, -4 }, { 6414, 10, -4 }, { -2688, 10, -4 }, { 31725, 10, -4 }, { 945, 10, -3 }, { 50557, 10, -4 }, { 28365, 10, -4 }, { -4223, 10, -3 }, { 27636, 10, -4 }, { 18562, 10, -4 }, { 19157, 10, -4 }, { -23343, 10, -4 }, { -62227, 10, -4 }, { -63748, 10, -4 }, { -69232, 10, -4 } }, y { { 40486, 10, -4 }, { 6447, 10, -4 }, { 23405, 10, -4 }, { 15705, 10, -4 }, { -1121, 10, -3 }, { -99, 10, -4 }, { -18992, 10, -4 }, { -9038, 10, -4 }, { -20984, 10, -4 }, { -3527, 10, -4 }, { -16588, 10, -4 }, { -9205, 10, -4 }, { -15965, 10, -4 }, { -24831, 10, -4 }, { 11679, 10, -4 }, { -15312, 10, -4 }, { -22928, 10, -4 }, { -6162, 10, -4 }, { 18335, 10, -4 }, { 18965, 10, -4 }, { -18807, 10, -4 }, { -19206, 10, -4 }, { -2585, 10, -4 }, { 32276, 10, -4 }, { 32904, 10, -4 }, { -10372, 10, -4 }, { 6247, 10, -4 }, { 2355, 10, -4 }, { -253, 10, -2 }, { 39561, 10, -4 }, { 11794, 10, -4 }, { -9047, 10, -4 }, { -6663, 10, -4 }, { -34533, 10, -4 }, { -27121, 10, -4 }, { -17906, 10, -4 }, { -22449, 10, -4 }, { -33585, 10, -4 }, { -28157, 10, -4 }, { 12711, 10, -4 }, { 13928, 10, -4 }, { -8073, 10, -4 }, { -23041, 10, -4 }, { -2911, 10, -3 }, { 568, 10, -4 }, { -13605, 10, -4 }, { 16136, 10, -4 }, { 38576, 10, -4 }, { -21185, 10, -4 }, { -36112, 10, -4 }, { -23602, 10, -4 }, { 50427, 10, -4 }, { -13829, 10, -4 }, { 1674, 10, -4 }, { -13576, 10, -4 } }, z { { 4873, 10, -4 }, { -1794, 10, -4 }, { -1499, 10, -4 }, { 17092, 10, -4 }, { 6042, 10, -4 }, { 23589, 10, -4 }, { 3232, 10, -4 }, { -16439, 10, -4 }, { -18232, 10, -4 }, { -8306, 10, -4 }, { 10988, 10, -4 }, { 5713, 10, -4 }, { -10526, 10, -4 }, { 9285, 10, -4 }, { -8423, 10, -4 }, { 8179, 10, -4 }, { 24692, 10, -4 }, { 1305, 10, -3 }, { -2426, 10, -4 }, { -14535, 10, -4 }, { -32312, 10, -4 }, { 1501, 10, -4 }, { 13826, 10, -4 }, { -2542, 10, -4 }, { -14649, 10, -4 }, { 464, 10, -4 }, { 12791, 10, -4 }, { 611, 10, -3 }, { -38036, 10, -4 }, { -8655, 10, -4 }, { 5014, 10, -4 }, { 11936, 10, -4 }, { -13617, 10, -4 }, { 4647, 10, -4 }, { 19937, 10, -4 }, { 31628, 10, -4 }, { 29089, 10, -4 }, { 24175, 10, -4 }, { -14522, 10, -4 }, { 2317, 10, -4 }, { -19241, 10, -4 }, { -34513, 10, -4 }, { -37253, 10, -4 }, { -2886, 10, -4 }, { 1915, 10, -3 }, { -4768, 10, -4 }, { 17234, 10, -4 }, { -19405, 10, -4 }, { -33444, 10, -4 }, { -3628, 10, -3 }, { -48833, 10, -4 }, { -882, 10, -3 }, { 21765, 10, -4 }, { 12735, 10, -4 }, { 5426, 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 "032D8AD200000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 827365, 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 { 30447, 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 { "10165383 225 17418100939695067150", "10369192 42 17775291598540264688", "10670039 82 18187656786751413916", "10675989 125 17109291829040954733", "11221954 11 18125151632885159164", "11578080 2 17773891792133028353", "12107698 1 18337105675136232594", "12788726 201 18113890568148597273", "13383661 66 16053466370878539412", "133893 2 16700050410031783838", "13402501 40 18335700576316204425", "14279260 333 18261101951968856114", "14468879 13 18270108024707717278", "14787075 74 17968372446491450195", "14840074 17 18270965759757680989", "17980427 23 18130525093283240739", "20600515 1 17968676998475018319", "21033648 144 18201431506688760110", "21716022 299 16327072345107360814", "21864079 5 18263347136710069762", "23559900 14 17830161420628735146", "26353 1 16404729631617023478", "3493558 16 16518514744438812372", "392239 28 17967817192639031531", "44802255 64 18059849606889446630", "46194498 28 18130517327513520614", "469060 322 17981027923737288626", "5081480 168 17057265258512399364", "57527293 21 18202000989641146095", "57527585 21 17702372949976540081", "58260988 393 17530965769937588457", "59444896 2 16328243324749062855", "7288768 16 17822561716690048880", "9981440 41 18188755159458391755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61191, 10, -2 }, { 1046, 10, -2 }, { 441, 10, -2 }, { 261, 10, -2 }, { 721, 10, -2 }, { 458, 10, -2 }, { -233, 10, -2 }, { 338, 10, -2 }, { 391, 10, -2 }, { -175, 10, -2 }, { -81, 10, -2 }, { 17, 10, -2 }, { -229, 10, -2 }, { 336, 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 { 1298927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 17, 35, 56, 4, 65, 58, 51, 40, 31, 57, 60, 67, 48, 38, 59, 50, 44, 45, 1, 8, 30, 27, 3, 22, 62, 32, 26, 33, 15, 46, 37, 25, 2, 16, 54, 7, 20, 52, 42, 29, 13, 21, 55, 34, 28, 64, 14, 39, 10, 41, 12, 53, 36, 61, 9, 63, 11, 43, 47, 19, 18, 23, 49, 6, 66, 24, 5 } } } } }, 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 -0.18", "10 0.53", "11 -0.04", "12 -0.12", "13 0.55", "14 0.51", "15 -0.14", "16 -0.14", "17 0.14", "18 0.71", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.37", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "3 -0.34", "30 -0.15", "31 1.16", "32 0.28", "39 0.4", "4 -0.34", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.43", "52 0.15", "6 -0.57", "7 -0.52", "8 -0.7", "9 -0.82" } }, { 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 { 84, 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 { "6", "1 6 acceptor", "1 9 donor", "4 7 8 9 13 cation", "6 15 19 20 24 25 30 rings", "6 16 22 23 26 27 28 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 } } }