PC-Compounds ::= { { id { id cid 59026365 }, 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 { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 20, 15, 27, 23, 28, 5, 14, 19, 18, 7, 11, 17, 9, 11, 12, 10, 17, 14, 18, 16, 13, 29, 15, 30, 16, 31, 32, 33, 21, 22, 23, 34, 35, 24, 36, 25, 37, 38, 39, 26, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -28533, 10, -4 }, { -49882, 10, -4 }, { -30919, 10, -4 }, { 30787, 10, -4 }, { 29473, 10, -4 }, { -2069, 10, -3 }, { -8262, 10, -4 }, { -11824, 10, -4 }, { 828, 10, -4 }, { 12613, 10, -4 }, { -22579, 10, -4 }, { -13932, 10, -4 }, { -2667, 10, -3 }, { 20944, 10, -4 }, { -37332, 10, -4 }, { -35228, 10, -4 }, { 215, 10, -3 }, { 18354, 10, -4 }, { 41488, 10, -4 }, { -21274, 10, -4 }, { 42775, 10, -4 }, { 50922, 10, -4 }, { -29192, 10, -4 }, { 53497, 10, -4 }, { 61644, 10, -4 }, { 62932, 10, -4 }, { -53602, 10, -4 }, { -38489, 10, -4 }, { -5759, 10, -4 }, { 2029, 10, -3 }, { -43679, 10, -4 }, { 11659, 10, -4 }, { 14923, 10, -4 }, { -19521, 10, -4 }, { -1164, 10, -3 }, { 35791, 10, -4 }, { 50298, 10, -4 }, { -2385, 10, -3 }, { -39051, 10, -4 }, { 54508, 10, -4 }, { 68994, 10, -4 }, { 7128, 10, -3 }, { -53805, 10, -4 }, { -46703, 10, -4 }, { -63636, 10, -4 }, { -39461, 10, -4 }, { -33388, 10, -4 }, { -48502, 10, -4 } }, y { { 15793, 10, -4 }, { -538, 10, -4 }, { 43516, 10, -4 }, { -2992, 10, -4 }, { -4848, 10, -4 }, { -38105, 10, -4 }, { -43708, 10, -4 }, { -16683, 10, -4 }, { -22431, 10, -4 }, { -14996, 10, -4 }, { -24985, 10, -4 }, { -2979, 10, -4 }, { 2499, 10, -4 }, { -887, 10, -3 }, { -5673, 10, -4 }, { -19292, 10, -4 }, { -35935, 10, -4 }, { -12186, 10, -4 }, { 4339, 10, -4 }, { 24864, 10, -4 }, { 6163, 10, -4 }, { 984, 10, -3 }, { 37725, 10, -4 }, { 1349, 10, -3 }, { 17167, 10, -4 }, { 18991, 10, -4 }, { 431, 10, -3 }, { 55522, 10, -4 }, { 3578, 10, -4 }, { -848, 10, -3 }, { -25575, 10, -4 }, { -41104, 10, -4 }, { -15162, 10, -4 }, { 2058, 10, -3 }, { 26904, 10, -4 }, { 2148, 10, -4 }, { 8659, 10, -4 }, { 44719, 10, -4 }, { 35572, 10, -4 }, { 14917, 10, -4 }, { 21453, 10, -4 }, { 24696, 10, -4 }, { -3899, 10, -4 }, { 12106, 10, -4 }, { 8593, 10, -4 }, { 59543, 10, -4 }, { 62936, 10, -4 }, { 53533, 10, -4 } }, z { { -4671, 10, -4 }, { 2444, 10, -4 }, { -7886, 10, -4 }, { -4557, 10, -4 }, { -17804, 10, -4 }, { 4425, 10, -4 }, { 3232, 10, -4 }, { -1389, 10, -4 }, { -2594, 10, -4 }, { -6207, 10, -4 }, { 2209, 10, -4 }, { -3678, 10, -4 }, { -2409, 10, -4 }, { 2834, 10, -4 }, { 1148, 10, -4 }, { 3421, 10, -4 }, { -2, 10, -2 }, { -1875, 10, -3 }, { 528, 10, -4 }, { 3611, 10, -4 }, { 14296, 10, -4 }, { -8149, 10, -4 }, { 4991, 10, -4 }, { 19389, 10, -4 }, { -3057, 10, -4 }, { 10713, 10, -4 }, { 15332, 10, -4 }, { -7221, 10, -4 }, { -6577, 10, -4 }, { 13616, 10, -4 }, { 6193, 10, -4 }, { -941, 10, -4 }, { -28559, 10, -4 }, { 13556, 10, -4 }, { -1196, 10, -4 }, { 21554, 10, -4 }, { -18935, 10, -4 }, { 11514, 10, -4 }, { 9267, 10, -4 }, { 30109, 10, -4 }, { -9807, 10, -4 }, { 14678, 10, -4 }, { 22569, 10, -4 }, { 18706, 10, -4 }, { 14616, 10, -4 }, { -17341, 10, -4 }, { -994, 10, -4 }, { -3281, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384ABBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1050598, 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 { 40638, 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 { "10256941 240 18118654700434789436", "10319926 262 18340481275303639602", "10411042 1 17474110276916374507", "10670039 82 18337405885145443476", "10675989 125 17619905059081764816", "10883706 163 18337388348293404328", "10937287 8 18194680371754557797", "11049842 53 18116174271655233654", "11059845 2 18192966281262747584", "12107183 9 18117541952503219546", "12596602 18 17313660581246840616", "12925494 130 18048595924326147065", "13140716 1 18190756417087843651", "13402501 40 18059857324133131416", "13965767 371 17608087576824878836", "14739800 52 18339629114804611338", "15001296 14 18121785190981770256", "15322535 138 18265329512751049365", "15961568 22 17619625130878219256", "16067690 210 18045768242428110080", "16988056 13 16606867727254007564", "21033650 10 18188791551591814470", "21049683 118 16883302659534449657", "21133410 221 17413555649474933288", "21591340 35 17623007898396529688", "21792965 68 18339061775690713868", "21859007 373 18201998851052874284", "22956985 138 16387048513869558162", "23522609 53 17676778630807471388", "23559900 14 18341067284688670734", "24771293 8 18272097132428532179", "283562 15 18410853244779566397", "350125 39 18048050579454312591", "376196 1 18197777691693768087", "469060 322 18121240906602407123", "508706 21 18271237322282331272", "550186 7 18270688674749113918", "57124632 79 17977379430523189448", "653340 110 18337110077208835301", "7808743 9 18411982494186088618", "9849439 229 18265328400486466469", "9981440 41 18334856074366785499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 1295, 10, -2 }, { 587, 10, -2 }, { 131, 10, -2 }, { 1519, 10, -2 }, { 473, 10, -2 }, { 5, 10, -2 }, { 1167, 10, -2 }, { 385, 10, -2 }, { -905, 10, -2 }, { -66, 10, -2 }, { 125, 10, -2 }, { 32, 10, -2 }, { 198, 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 { 118188, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 60, 54, 2, 59, 25, 15, 29, 17, 8, 50, 48, 41, 58, 69, 28, 52, 32, 68, 53, 24, 61, 55, 66, 30, 56, 44, 31, 51, 27, 72, 46, 70, 37, 34, 64, 23, 45, 4, 11, 10, 7, 35, 18, 63, 20, 38, 3, 65, 19, 57, 26, 67, 43, 13, 71, 5, 42, 22, 39, 21, 16, 49, 47, 14, 9, 33, 6, 62, 12, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.05", "11 0.31", "12 -0.15", "13 0.08", "14 -0.3", "15 0.08", "16 -0.15", "17 0.16", "18 0.14", "19 -0.02", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 0.59", "40 0.15", "41 0.15", "42 0.15", "5 -0.71", "6 -0.31", "7 -0.31", "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 { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "5 4 5 10 14 18 rings", "6 19 21 22 24 25 26 rings", "6 6 7 8 9 11 17 rings", "6 8 11 12 13 15 16 rings" } } }, count { heavy-atom 28, 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 } } }