PC-Compounds ::= { { id { id cid 3385866 }, 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 { s, s, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 29, 29, 29 }, aid2 { 13, 15, 27, 21, 29, 21, 28, 15, 27, 47, 27, 28, 52, 9, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 14, 13, 36, 37, 15, 21, 17, 18, 19, 20, 22, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46, 25, 48, 26, 49, 25, 26, 28, 50, 51, 53, 54, 55 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 3493, 10, -3 }, { 8367, 10, -4 }, { 20244, 10, -4 }, { 38211, 10, -4 }, { -9449, 10, -4 }, { 13461, 10, -4 }, { -9049, 10, -4 }, { 74629, 10, -4 }, { 61895, 10, -4 }, { 74767, 10, -4 }, { 49632, 10, -4 }, { 62915, 10, -4 }, { 5028, 10, -3 }, { 36128, 10, -4 }, { 27133, 10, -4 }, { -7258, 10, -3 }, { -57667, 10, -4 }, { -78447, 10, -4 }, { -78162, 10, -4 }, { -79162, 10, -4 }, { 31958, 10, -4 }, { -5081, 10, -3 }, { -50576, 10, -4 }, { -30076, 10, -4 }, { -36862, 10, -4 }, { -36629, 10, -4 }, { 4627, 10, -4 }, { -1523, 10, -3 }, { 15524, 10, -4 }, { 83434, 10, -4 }, { 75284, 10, -4 }, { 61167, 10, -4 }, { 62661, 10, -4 }, { 84155, 10, -4 }, { 7439, 10, -3 }, { 6201, 10, -3 }, { 64841, 10, -4 }, { -74902, 10, -4 }, { -75546, 10, -4 }, { -89404, 10, -4 }, { -74406, 10, -4 }, { -89115, 10, -4 }, { -75257, 10, -4 }, { -90106, 10, -4 }, { -76446, 10, -4 }, { -76222, 10, -4 }, { 9235, 10, -4 }, { -56078, 10, -4 }, { -55403, 10, -4 }, { -31667, 10, -4 }, { -31534, 10, -4 }, { -15024, 10, -4 }, { 6214, 10, -4 }, { 22856, 10, -4 }, { 13488, 10, -4 } }, y { { 19898, 10, -4 }, { 28037, 10, -4 }, { -21088, 10, -4 }, { -29031, 10, -4 }, { -9113, 10, -4 }, { 4928, 10, -4 }, { 11028, 10, -4 }, { -1588, 10, -4 }, { -9797, 10, -4 }, { 11374, 10, -4 }, { -1205, 10, -4 }, { 20501, 10, -4 }, { 12547, 10, -4 }, { -5696, 10, -4 }, { 474, 10, -3 }, { 594, 10, -4 }, { 465, 10, -4 }, { -5965, 10, -4 }, { -7291, 10, -4 }, { 14767, 10, -4 }, { -19438, 10, -4 }, { -11661, 10, -4 }, { 12464, 10, -4 }, { 213, 10, -4 }, { -11788, 10, -4 }, { 12338, 10, -4 }, { 14192, 10, -4 }, { 84, 10, -4 }, { -34507, 10, -4 }, { -7652, 10, -4 }, { 935, 10, -4 }, { -17683, 10, -4 }, { -14672, 10, -4 }, { 16775, 10, -4 }, { 8831, 10, -4 }, { 28376, 10, -4 }, { 25369, 10, -4 }, { -762, 10, -4 }, { -16489, 10, -4 }, { -5619, 10, -4 }, { -3058, 10, -4 }, { -696, 10, -3 }, { -17851, 10, -4 }, { 14038, 10, -4 }, { 20965, 10, -4 }, { 20036, 10, -4 }, { -4077, 10, -4 }, { -2115, 10, -3 }, { 22163, 10, -4 }, { -21311, 10, -4 }, { 21916, 10, -4 }, { 17684, 10, -4 }, { -34147, 10, -4 }, { -40424, 10, -4 }, { -39017, 10, -4 } }, z { { 2335, 10, -4 }, { -14607, 10, -4 }, { -8049, 10, -4 }, { 3771, 10, -4 }, { 744, 10, -3 }, { 2, 10, -3 }, { -4534, 10, -4 }, { -1096, 10, -4 }, { 1479, 10, -4 }, { 7138, 10, -4 }, { 1358, 10, -4 }, { 3611, 10, -4 }, { 2568, 10, -4 }, { 304, 10, -4 }, { 693, 10, -4 }, { 1058, 10, -4 }, { 1236, 10, -4 }, { 13941, 10, -4 }, { -11194, 10, -4 }, { 234, 10, -4 }, { -98, 10, -3 }, { 1943, 10, -4 }, { 683, 10, -4 }, { 1543, 10, -4 }, { 21, 10, -2 }, { 839, 10, -4 }, { -5857, 10, -4 }, { 1728, 10, -4 }, { -9706, 10, -4 }, { 1309, 10, -4 }, { -11759, 10, -4 }, { -6094, 10, -4 }, { 11277, 10, -4 }, { 5471, 10, -4 }, { 1781, 10, -3 }, { 11178, 10, -4 }, { -603, 10, -3 }, { 22917, 10, -4 }, { 14859, 10, -4 }, { 13956, 10, -4 }, { -20586, 10, -4 }, { -11495, 10, -4 }, { -10934, 10, -4 }, { 136, 10, -4 }, { 8859, 10, -4 }, { -8918, 10, -4 }, { 2117, 10, -4 }, { 237, 10, -3 }, { 217, 10, -4 }, { 2603, 10, -4 }, { 819, 10, -4 }, { -9342, 10, -4 }, { -15425, 10, -4 }, { -15263, 10, -4 }, { 5, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0033AA0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946351, 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 { 45763, 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 { "10050765 1 18124878949685605777", "10165383 225 18342736352245716056", "10299344 5 18060137648158605731", "10411042 1 17980483352998933718", "10835480 77 18338794516839072237", "10906281 52 18041580099621966292", "11315181 36 17846500344839392697", "11719270 70 18342736313084711890", "12166972 35 18411139156199973185", "12516196 113 18411418414588105672", "12838862 33 18339908390256840914", "13073987 5 18339364063524617569", "13383665 225 17969240957761949644", "13402501 40 18334857221333744256", "13533116 47 18273214179711302523", "1361 2 18410856555377074954", "13685833 64 18260831501123648033", "14117953 113 18408890642103919132", "14170010 4 18408041831384865020", "14251764 18 18412545422675443553", "14251764 46 18334575754862819088", "14394314 77 18272373058223451185", "1454969 45 18409731785610555836", "14856354 85 14273741768407279531", "14933364 13 18410012130826517417", "15183329 4 18410009927608255241", "15419008 47 17385995187659409045", "15439362 3 15721101594241927972", "15461852 350 17632855361237679621", "15849732 13 18408885152708661045", "16120349 18 18412258475699674029", "16992610 120 18265345070589100668", "18365409 1 18129377283804878831", "18608769 82 18336830896324792667", "20465049 17 10664102250999642212", "20771845 140 16415192335834290566", "20771845 171 17749119864380170950", "21033648 29 18129088095620181680", "21267235 1 18260834795205457828", "21298829 104 18413393120708232825", "22224240 67 18272928349774955438", "23559900 14 18338793545965590385", "255183 451 17914060798739163862", "3004659 81 18186518812837095952", "3178227 256 18411416233393254168", "335352 9 18261111902115649468", "3383291 50 17749117725074767827", "34797466 226 17703798006664736516", "3633792 109 18271810081919581057", "4073 2 18187369877765601467", "4093350 32 17418097594490414054", "4325135 7 18342455945787375671", "4340502 62 18202282516008972036", "59755656 215 18334295357521869035", "6081469 158 17167857535722784246", "99344 41 18412544306542914567", "9962374 69 18262797501577226543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57694, 10, -2 }, { 2433, 10, -2 }, { 275, 10, -2 }, { 93, 10, -2 }, { 2138, 10, -2 }, { 117, 10, -2 }, { -11, 10, -2 }, { -231, 10, -2 }, { 4, 10, 0 }, { -303, 10, -2 }, { -8, 10, -1 }, { 54, 10, -2 }, { -6, 10, -2 }, { 57, 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 { 1202602, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3317, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 29, 21, 16, 26, 5, 11, 9, 4, 20, 13, 28, 23, 27, 2, 6, 17, 12, 24, 19, 3, 14, 18, 8, 10, 25, 15, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.14", "17 -0.14", "2 -0.38", "21 0.81", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.5", "28 0.54", "29 0.28", "3 -0.43", "4 -0.57", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "4 16 18 19 20 hydrophobe", "5 1 11 13 14 15 rings", "6 17 22 23 24 25 26 rings", "6 8 9 10 11 12 13 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 11 } } }