PC-Compounds ::= { { id { id cid 9642859 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 2, 3, 6, 10, 17, 46, 7, 11, 12, 11, 19, 20, 25, 26, 10, 11, 13, 14, 17, 27, 28, 15, 29, 16, 30, 16, 31, 32, 33, 34, 19, 21, 22, 35, 23, 24, 23, 36, 24, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 5, right 19, rtop 18, rbottom 35, parity same, type planar } }, 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 }, conformers { { x { { -44268, 10, -4 }, { -45521, 10, -4 }, { -55782, 10, -4 }, { -29018, 10, -4 }, { -12652, 10, -4 }, { -34142, 10, -4 }, { 5, 10, -3 }, { 61851, 10, -4 }, { -21891, 10, -4 }, { -33454, 10, -4 }, { -22903, 10, -4 }, { -15457, 10, -4 }, { -11617, 10, -4 }, { -35527, 10, -4 }, { -13376, 10, -4 }, { -25222, 10, -4 }, { -18069, 10, -4 }, { 22107, 10, -4 }, { 8104, 10, -4 }, { 48441, 10, -4 }, { 30314, 10, -4 }, { 26795, 10, -4 }, { 43571, 10, -4 }, { 40052, 10, -4 }, { 68914, 10, -4 }, { 68698, 10, -4 }, { -7003, 10, -4 }, { -24104, 10, -4 }, { -246, 10, -3 }, { -44666, 10, -4 }, { -5528, 10, -4 }, { -26325, 10, -4 }, { -9379, 10, -4 }, { -20476, 10, -4 }, { 4701, 10, -4 }, { 26636, 10, -4 }, { 20472, 10, -4 }, { 4987, 10, -3 }, { 43491, 10, -4 }, { 7976, 10, -3 }, { 66829, 10, -4 }, { 6617, 10, -3 }, { 62242, 10, -4 }, { 72102, 10, -4 }, { 77526, 10, -4 }, { -36755, 10, -4 } }, y { { -4042, 10, -4 }, { -10018, 10, -4 }, { -1277, 10, -4 }, { 27008, 10, -4 }, { 15613, 10, -4 }, { 897, 10, -3 }, { 12309, 10, -4 }, { -5567, 10, -4 }, { -6843, 10, -4 }, { -14004, 10, -4 }, { 6646, 10, -4 }, { 2984, 10, -3 }, { -12571, 10, -4 }, { -26923, 10, -4 }, { -25709, 10, -4 }, { -32815, 10, -4 }, { 3434, 10, -3 }, { 5435, 10, -4 }, { 9328, 10, -4 }, { -1864, 10, -4 }, { 2548, 10, -4 }, { 4747, 10, -4 }, { -1126, 10, -4 }, { 1072, 10, -4 }, { -62, 10, -3 }, { -14476, 10, -4 }, { 35477, 10, -4 }, { 3222, 10, -3 }, { -7579, 10, -4 }, { -32315, 10, -4 }, { -30498, 10, -4 }, { -42995, 10, -4 }, { 3257, 10, -3 }, { 45009, 10, -4 }, { 9585, 10, -4 }, { 3118, 10, -4 }, { 6961, 10, -4 }, { -3229, 10, -4 }, { 479, 10, -4 }, { -1519, 10, -4 }, { 9995, 10, -4 }, { -6343, 10, -4 }, { -22767, 10, -4 }, { -9049, 10, -4 }, { -18956, 10, -4 }, { 2878, 10, -3 } }, z { { 9298, 10, -4 }, { 22434, 10, -4 }, { 954, 10, -4 }, { -17716, 10, -4 }, { 2189, 10, -4 }, { 9757, 10, -4 }, { -1426, 10, -4 }, { -1076, 10, -4 }, { -2539, 10, -4 }, { 79, 10, -4 }, { 3437, 10, -4 }, { 1906, 10, -4 }, { -9791, 10, -4 }, { -4191, 10, -4 }, { -14298, 10, -4 }, { -11521, 10, -4 }, { -12368, 10, -4 }, { 5818, 10, -4 }, { 8254, 10, -4 }, { 125, 10, -3 }, { 16599, 10, -4 }, { -72, 10, -2 }, { 143, 10, -2 }, { -95, 10, -2 }, { -12726, 10, -4 }, { 8078, 10, -4 }, { 6038, 10, -4 }, { 8213, 10, -4 }, { -12555, 10, -4 }, { -202, 10, -3 }, { -20099, 10, -4 }, { -1516, 10, -3 }, { -18784, 10, -4 }, { -12732, 10, -4 }, { 18772, 10, -4 }, { 26805, 10, -4 }, { -15749, 10, -4 }, { 22897, 10, -4 }, { -19788, 10, -4 }, { -11445, 10, -4 }, { -1448, 10, -3 }, { -2165, 10, -3 }, { 11188, 10, -4 }, { 16959, 10, -4 }, { 3377, 10, -4 }, { -12099, 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 "0093236B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86104, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50827, 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 { "10369192 42 16983478455308681016", "105312 117 18045494214471354141", "11370993 144 17060057085949473410", "11524674 6 17203889643438867038", "11796584 16 18197774398482636194", "12236239 1 17894635829589006192", "12553582 1 18261664978023711811", "12597179 24 18047463432092872397", "12633257 1 17846504767611079176", "12714826 92 18411131429046989793", "12788726 201 18187643574572291809", "13257819 37 18118102703127599173", "13402501 40 17775294850226523966", "13583140 156 18129924699504472632", "13690498 29 18334013878777997820", "14114206 34 17895739798928644379", "14117953 113 18413389817978577061", "14251751 93 18335700490675067398", "14420673 8 18059864952232951894", "14617045 38 18201728336199973214", "14910302 57 18058466343250406766", "15042514 8 18341895246692333423", "15230672 131 18052827940777236854", "15439362 3 17328012179722337276", "15484559 13 14670603205588016022", "15537594 2 18407757041163095618", "16110190 28 18201443639839099816", "16988056 13 15234957505872683940", "17492 89 17838051873005615167", "1813 80 18190455163512311509", "19141452 34 18131070484761768659", "21403212 168 17845946152150370755", "23559900 14 17845367907190660856", "23598288 3 18041549226948643337", "2838139 119 14261077524242225283", "351380 3 18259703419568617602", "397830 11 18058429025134029666", "4015057 19 16844706725311072560", "4409770 3 18336255748632563221", "5080951 261 17488152998928227958", "508706 21 18272934895131386350", "5104073 3 17774161348037650570", "5265222 85 18271253811257477110", "59755656 215 18130792222373343830", "602551 16 18273212019691145906", "7495541 125 18202282524852491296", "7970288 3 18263361558952644570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50139, 10, -2 }, { 1411, 10, -2 }, { 32, 10, -1 }, { 155, 10, -2 }, { 233, 10, -1 }, { 59, 10, -2 }, { 18, 10, -2 }, { -552, 10, -2 }, { 177, 10, -2 }, { -473, 10, -2 }, { -175, 10, -2 }, { -15, 10, -2 }, { 8, 10, -2 }, { 1, 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 { 1065818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2826, 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, 2, 24, 36, 26, 19, 29, 23, 31, 14, 20, 34, 32, 3, 17, 18, 16, 28, 9, 4, 5, 35, 30, 21, 33, 25, 11, 12, 7, 15, 10, 6, 13, 27, 8, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.5", "10 -0.01", "11 0.41", "12 0.37", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "18 0.09", "19 0.3", "2 -0.65", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.37", "26 0.37", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "46 0.4", "5 -0.38", "6 -0.64", "7 -0.49", "8 -0.84", "9 0.09" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "1 8 cation", "5 1 6 9 10 11 rings", "6 18 20 21 22 23 24 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }