PC-Compounds ::= { { id { id cid 70698489 }, 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 }, element { br, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 33, 14, 15, 9, 11, 34, 11, 40, 41, 7, 8, 9, 10, 13, 11, 14, 15, 12, 16, 17, 19, 18, 35, 20, 21, 22, 36, 18, 37, 38, 23, 39, 24, 25, 26, 27, 23, 42, 43, 28, 44, 29, 45, 30, 46, 31, 47, 32, 48, 32, 49, 33, 50, 33, 51, 52 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 78972, 10, -4 }, { -26866, 10, -4 }, { 19088, 10, -4 }, { 9289, 10, -4 }, { -5019, 10, -4 }, { -3167, 10, -4 }, { -686, 10, -3 }, { -10823, 10, -4 }, { 9224, 10, -4 }, { -4863, 10, -4 }, { -2875, 10, -4 }, { -8734, 10, -4 }, { -12592, 10, -4 }, { -24359, 10, -4 }, { 20532, 10, -4 }, { 893, 10, -4 }, { -14488, 10, -4 }, { -16399, 10, -4 }, { -6737, 10, -4 }, { -36249, 10, -4 }, { 34765, 10, -4 }, { 2802, 10, -4 }, { -1005, 10, -4 }, { -49135, 10, -4 }, { -3439, 10, -3 }, { 44593, 10, -4 }, { 38113, 10, -4 }, { -60163, 10, -4 }, { -45417, 10, -4 }, { 57769, 10, -4 }, { 51289, 10, -4 }, { -58304, 10, -4 }, { 61118, 10, -4 }, { 16991, 10, -4 }, { -14163, 10, -4 }, { 4032, 10, -4 }, { -17539, 10, -4 }, { -20858, 10, -4 }, { -9637, 10, -4 }, { -1389, 10, -3 }, { 2086, 10, -4 }, { 7263, 10, -4 }, { 485, 10, -4 }, { -50876, 10, -4 }, { -24516, 10, -4 }, { 42173, 10, -4 }, { 30769, 10, -4 }, { -70198, 10, -4 }, { -43973, 10, -4 }, { 65306, 10, -4 }, { 53748, 10, -4 }, { -66889, 10, -4 } }, y { { 16471, 10, -4 }, { 4805, 10, -4 }, { -5481, 10, -4 }, { 19984, 10, -4 }, { 33897, 10, -4 }, { 2025, 10, -4 }, { -11014, 10, -4 }, { 11273, 10, -4 }, { 767, 10, -3 }, { -22745, 10, -4 }, { 22286, 10, -4 }, { -35192, 10, -4 }, { -11545, 10, -4 }, { 9876, 10, -4 }, { 2392, 10, -4 }, { -22398, 10, -4 }, { -35541, 10, -4 }, { -23786, 10, -4 }, { -46925, 10, -4 }, { 14318, 10, -4 }, { 5816, 10, -4 }, { -34152, 10, -4 }, { -46392, 10, -4 }, { 12663, 10, -4 }, { 20078, 10, -4 }, { 5934, 10, -4 }, { 8873, 10, -4 }, { 16771, 10, -4 }, { 24185, 10, -4 }, { 9108, 10, -4 }, { 12048, 10, -4 }, { 22533, 10, -4 }, { 12165, 10, -4 }, { 26529, 10, -4 }, { -2511, 10, -4 }, { -13104, 10, -4 }, { -44996, 10, -4 }, { -24195, 10, -4 }, { -56603, 10, -4 }, { 3599, 10, -3 }, { 41111, 10, -4 }, { -33748, 10, -4 }, { -55539, 10, -4 }, { 8204, 10, -4 }, { 2153, 10, -3 }, { 364, 10, -3 }, { 856, 10, -3 }, { 15484, 10, -4 }, { 28671, 10, -4 }, { 9168, 10, -4 }, { 1434, 10, -3 }, { 25731, 10, -4 } }, z { { -5146, 10, -4 }, { -22895, 10, -4 }, { 19082, 10, -4 }, { -357, 10, -3 }, { -15977, 10, -4 }, { 37, 10, -3 }, { 5321, 10, -4 }, { -7154, 10, -4 }, { 2446, 10, -4 }, { -2136, 10, -4 }, { -9448, 10, -4 }, { 3375, 10, -4 }, { 18029, 10, -4 }, { -11761, 10, -4 }, { 9461, 10, -4 }, { -14942, 10, -4 }, { 16181, 10, -4 }, { 23449, 10, -4 }, { -4081, 10, -4 }, { -3697, 10, -4 }, { 5902, 10, -4 }, { -2221, 10, -3 }, { -1679, 10, -3 }, { -8774, 10, -4 }, { 8868, 10, -4 }, { 15798, 10, -4 }, { -729, 10, -3 }, { -1285, 10, -4 }, { 16358, 10, -4 }, { 12504, 10, -4 }, { -10585, 10, -4 }, { 11281, 10, -4 }, { -686, 10, -4 }, { -3563, 10, -4 }, { 23881, 10, -4 }, { -19626, 10, -4 }, { 20616, 10, -4 }, { 33344, 10, -4 }, { -43, 10, -4 }, { -20448, 10, -4 }, { -16741, 10, -4 }, { -32105, 10, -4 }, { -22454, 10, -4 }, { -18528, 10, -4 }, { 13143, 10, -4 }, { 26142, 10, -4 }, { -15285, 10, -4 }, { -5234, 10, -4 }, { 26143, 10, -4 }, { 20336, 10, -4 }, { -20922, 10, -4 }, { 17114, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C5F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1060621, 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 { 61003, 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 { "102385 1 17834955652050531845", "10369192 42 18336266764886268773", "105312 117 18342462564437421870", "11115154 58 17405678851226484135", "11421498 54 17987795190784588665", "11445158 3 15140971707259389782", "11488393 25 17978221656487860731", "12156800 1 17534378705427686583", "12160290 23 18048566469160525091", "12597179 24 18411143506579382859", "12633046 712 17130160917119449920", "12788726 201 17978781634503443223", "13692114 37 18341049731209624051", "13692115 46 18127437711144181662", "13726171 33 17974884905550588308", "13757389 114 18411703231054537428", "13911987 19 18041542677398006133", "144659 39 18115319980720323124", "14674994 50 18058168521280370999", "14790565 3 18261952942696916012", "17980427 26 17341850766287138243", "1813 80 17763183948906330174", "18365409 1 18129653227638496759", "20028762 73 18412544349592911823", "20505436 4 17775003428601395309", "21033648 29 18059851809316145504", "21365058 27 18272374157107006655", "21424621 283 18202282476874965864", "21781055 127 18058731278819834976", "23419403 2 17839502966160690779", "23598288 3 18117567446938237406", "3383291 50 18270394026554097367", "3411729 13 18195807367431799481", "4015057 19 15841272657612250330", "4017518 198 18272378564118408446", "44280117 145 18053100916393047772", "469060 322 13262678196525807290", "497634 4 16371562743475541754", "5080951 261 18048002394521550208", "563151 40 18060416919859649423", "58260988 587 18198352749629488691", "59755656 520 18341889684572366220", "6669772 16 18187929422105544234", "70251023 43 17614836748822298658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66337, 10, -2 }, { 1281, 10, -2 }, { 522, 10, -2 }, { 204, 10, -2 }, { 1791, 10, -2 }, { 781, 10, -2 }, { -16, 10, -2 }, { -1605, 10, -2 }, { -137, 10, -2 }, { -444, 10, -2 }, { 142, 10, -2 }, { -64, 10, -2 }, { 95, 10, -2 }, { -3, 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 { 1483357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 20, 28, 43, 41, 63, 50, 21, 46, 24, 49, 23, 60, 22, 64, 58, 31, 42, 57, 62, 47, 32, 54, 59, 9, 25, 17, 18, 53, 26, 48, 14, 7, 37, 29, 51, 10, 44, 52, 12, 30, 4, 55, 56, 8, 13, 61, 3, 11, 45, 38, 19, 34, 15, 39, 16, 33, 2, 40, 6, 5, 36, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.11", "11 -0.07", "13 -0.15", "14 0.57", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.11", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.88", "50 0.15", "51 0.15", "52 0.15", "6 -0.05", "7 0.05", "8 -0.09", "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 { 5, 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 { "12", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 4 6 8 9 11 rings", "6 10 12 16 19 22 23 rings", "6 20 24 25 28 29 32 rings", "6 21 26 27 30 31 33 rings", "6 7 10 12 13 17 18 rings" } } }, count { heavy-atom 33, 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 12 } } }