PC-Compounds ::= { { id { id cid 1566154 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 11, 13, 14, 6, 7, 13, 8, 12, 17, 10, 26, 27, 11, 28, 29, 9, 14, 15, 16, 30, 31, 32, 33, 15, 18, 14, 34, 21, 22, 19, 35, 20, 36, 20, 37, 38, 23, 39, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 24258, 10, -4 }, { 18299, 10, -4 }, { -7348, 10, -4 }, { 15757, 10, -4 }, { -23958, 10, -4 }, { 29988, 10, -4 }, { 7107, 10, -4 }, { -10902, 10, -4 }, { -6644, 10, -4 }, { 32208, 10, -4 }, { 10312, 10, -4 }, { -28174, 10, -4 }, { 11504, 10, -4 }, { -3107, 10, -4 }, { -17592, 10, -4 }, { 6598, 10, -4 }, { -32253, 10, -4 }, { -41634, 10, -4 }, { -44928, 10, -4 }, { -49665, 10, -4 }, { 9496, 10, -4 }, { 16566, 10, -4 }, { 22358, 10, -4 }, { 29429, 10, -4 }, { 32325, 10, -4 }, { 33243, 10, -4 }, { 3573, 10, -3 }, { -3494, 10, -4 }, { 928, 10, -3 }, { 2974, 10, -3 }, { 42708, 10, -4 }, { 4733, 10, -4 }, { 7548, 10, -4 }, { -1778, 10, -3 }, { -28348, 10, -4 }, { -453, 10, -2 }, { -51724, 10, -4 }, { -5994, 10, -3 }, { 1845, 10, -4 }, { 14448, 10, -4 }, { 24616, 10, -4 }, { 37185, 10, -4 }, { 4234, 10, -3 } }, y { { 34733, 10, -4 }, { -3725, 10, -4 }, { 9219, 10, -4 }, { 16684, 10, -4 }, { 14, 10, -3 }, { 18781, 10, -4 }, { 27764, 10, -4 }, { -2777, 10, -4 }, { -12928, 10, -4 }, { 23201, 10, -4 }, { 31848, 10, -4 }, { -8396, 10, -4 }, { 5389, 10, -4 }, { 4175, 10, -4 }, { -16541, 10, -4 }, { -18477, 10, -4 }, { 9731, 10, -4 }, { -7111, 10, -4 }, { 10903, 10, -4 }, { 2137, 10, -4 }, { -2925, 10, -3 }, { -13101, 10, -4 }, { -34643, 10, -4 }, { -18492, 10, -4 }, { -29263, 10, -4 }, { 26643, 10, -4 }, { 9731, 10, -4 }, { 25357, 10, -4 }, { 36058, 10, -4 }, { 15242, 10, -4 }, { 2589, 10, -3 }, { 40875, 10, -4 }, { 23961, 10, -4 }, { -24237, 10, -4 }, { 1615, 10, -3 }, { -13584, 10, -4 }, { 18232, 10, -4 }, { 3284, 10, -4 }, { -33557, 10, -4 }, { -4758, 10, -4 }, { -43025, 10, -4 }, { -14301, 10, -4 }, { -33458, 10, -4 } }, z { { 13958, 10, -4 }, { -17216, 10, -4 }, { -25146, 10, -4 }, { -5871, 10, -4 }, { -1917, 10, -4 }, { -3349, 10, -4 }, { -1729, 10, -4 }, { -4659, 10, -4 }, { 3435, 10, -4 }, { 11045, 10, -4 }, { 12596, 10, -4 }, { 823, 10, -3 }, { -12679, 10, -4 }, { -148, 10, -2 }, { 11657, 10, -4 }, { 3194, 10, -4 }, { -7735, 10, -4 }, { 12733, 10, -4 }, { -3456, 10, -4 }, { 713, 10, -3 }, { -5182, 10, -4 }, { 11338, 10, -4 }, { -5414, 10, -4 }, { 11105, 10, -4 }, { 2729, 10, -4 }, { -10261, 10, -4 }, { -5554, 10, -4 }, { -2663, 10, -4 }, { -8563, 10, -4 }, { 18157, 10, -4 }, { 12565, 10, -4 }, { 15269, 10, -4 }, { 19696, 10, -4 }, { 19261, 10, -4 }, { -15511, 10, -4 }, { 20627, 10, -4 }, { -7632, 10, -4 }, { 10409, 10, -4 }, { -11599, 10, -4 }, { 17983, 10, -4 }, { -1194, 10, -3 }, { 17447, 10, -4 }, { 2545, 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 "0017E5CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 658921, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 16609130514237471233", "10165383 225 18191883420347782756", "11578080 2 17895469216015747685", "11582403 64 17201346610593641360", "12156800 1 16269980852686305248", "12422481 6 18043222765820177472", "12633257 1 18115565141568938578", "12788726 201 17905053543121923906", "13134695 92 18268987579493996503", "13140716 1 18335695083269407842", "13583140 156 18341613776147311429", "14178342 30 17826238672631358315", "14223421 5 18189064234238006243", "14955137 171 18340773650316614002", "15420108 30 18268982253961558562", "16945 1 17533794950768415911", "17980427 26 18272085062526283221", "1813 80 17701548290179761158", "20510252 161 17684082479105232622", "20600515 1 17391902661808428294", "20691752 17 16153432731573814771", "20905425 154 18115040665743111423", "21041028 32 18196649584363327096", "21524375 3 17840592818190149245", "21731228 192 17980479280361517552", "22182313 1 17603857893717515423", "23175994 123 18195808462252860083", "23419403 2 18042945611052720780", "23559900 14 18187089446929770925", "2748010 2 17749109968057894791", "3411729 13 18187648024305901768", "35225 105 17328608600444937344", "495365 180 18410285913590283741", "5104073 3 18188788184405962179", "5265222 85 17828505879247199892", "56638632 10 17984674926781936968", "5895379 119 16913714107054185569", "7364860 26 18410017632326169595", "81228 2 17470739801277123090", "84936 31 18343012294386755342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 69, 10, -1 }, { 415, 10, -2 }, { 159, 10, -2 }, { 797, 10, -2 }, { 107, 10, -2 }, { 43, 10, -2 }, { -21, 10, -2 }, { -189, 10, -2 }, { -543, 10, -2 }, { -11, 10, -1 }, { -13, 10, -2 }, { 47, 10, -2 }, { 118, 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 { 1080925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 9, 7, 12, 11, 14, 10, 2, 5, 3, 16, 4, 6, 15, 17, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.56", "10 0.28", "11 0.28", "12 -0.2", "13 0.63", "14 0.65", "15 -0.15", "16 0.05", "17 -0.18", "18 -0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.33", "6 0.3", "7 0.3", "8 -0.24", "9 -0.05" } }, { 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 { 52, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "5 5 8 9 12 15 rings", "6 1 4 6 7 10 11 rings", "6 16 21 22 23 24 25 rings", "6 5 12 17 18 19 20 rings" } } }, count { heavy-atom 25, 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 } } }