PC-Compounds ::= { { id { id cid 24816780 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, 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, 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, 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, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 23, 26, 15, 18, 19, 22, 25, 26, 23, 26, 58, 22, 61, 62, 10, 11, 14, 31, 12, 13, 15, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 21, 45, 46, 20, 47, 48, 22, 23, 24, 49, 50, 51, 52, 53, 28, 54, 55, 27, 56, 57, 29, 59, 60, 63, 64, 65, 30, 66, 67, 68, 69, 70 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -6334, 10, -4 }, { -23856, 10, -4 }, { -22053, 10, -4 }, { -18587, 10, -4 }, { -18472, 10, -4 }, { -22921, 10, -4 }, { -14826, 10, -4 }, { 34783, 10, -4 }, { 5671, 10, -4 }, { 29187, 10, -4 }, { 24516, 10, -4 }, { 15848, 10, -4 }, { 11185, 10, -4 }, { 47853, 10, -4 }, { -6866, 10, -4 }, { 59537, 10, -4 }, { 72644, 10, -4 }, { -31115, 10, -4 }, { -1931, 10, -3 }, { -38802, 10, -4 }, { 84407, 10, -4 }, { -1753, 10, -3 }, { -22225, 10, -4 }, { -51788, 10, -4 }, { -16542, 10, -4 }, { -21187, 10, -4 }, { -1822, 10, -4 }, { -58927, 10, -4 }, { 6405, 10, -4 }, { 21126, 10, -4 }, { 36725, 10, -4 }, { 4004, 10, -4 }, { 27784, 10, -4 }, { 36227, 10, -4 }, { 28366, 10, -4 }, { 22873, 10, -4 }, { 17567, 10, -4 }, { 11926, 10, -4 }, { 3966, 10, -4 }, { 12573, 10, -4 }, { 46969, 10, -4 }, { 50035, 10, -4 }, { 57806, 10, -4 }, { 60433, 10, -4 }, { 71931, 10, -4 }, { 74498, 10, -4 }, { -28818, 10, -4 }, { -37328, 10, -4 }, { -41494, 10, -4 }, { -32435, 10, -4 }, { 83033, 10, -4 }, { 93673, 10, -4 }, { 856, 10, -2 }, { -58428, 10, -4 }, { -49593, 10, -4 }, { -22318, 10, -4 }, { -20781, 10, -4 }, { -24895, 10, -4 }, { -1092, 10, -4 }, { 2584, 10, -4 }, { -14182, 10, -4 }, { -13702, 10, -4 }, { -61524, 10, -4 }, { -68174, 10, -4 }, { -52643, 10, -4 }, { 5635, 10, -4 }, { 26, 10, -2 }, { 22546, 10, -4 }, { 26816, 10, -4 }, { 25308, 10, -4 } }, y { { 30341, 10, -4 }, { 7864, 10, -4 }, { -37726, 10, -4 }, { 11301, 10, -4 }, { -252, 10, -2 }, { -15009, 10, -4 }, { -11563, 10, -4 }, { 14278, 10, -4 }, { 12645, 10, -4 }, { 5907, 10, -4 }, { 15465, 10, -4 }, { 11406, 10, -4 }, { 20974, 10, -4 }, { 8287, 10, -4 }, { 18923, 10, -4 }, { 11776, 10, -4 }, { 6034, 10, -4 }, { 16939, 10, -4 }, { -1434, 10, -4 }, { 24517, 10, -4 }, { 9742, 10, -4 }, { -12605, 10, -4 }, { -2212, 10, -4 }, { 30667, 10, -4 }, { -37254, 10, -4 }, { -26821, 10, -4 }, { -40053, 10, -4 }, { 38654, 10, -4 }, { -41834, 10, -4 }, { -44009, 10, -4 }, { 24442, 10, -4 }, { 2573, 10, -4 }, { -4494, 10, -4 }, { 5698, 10, -4 }, { 22044, 10, -4 }, { 563, 10, -3 }, { 21172, 10, -4 }, { 4845, 10, -4 }, { 21152, 10, -4 }, { 31414, 10, -4 }, { -259, 10, -3 }, { 12296, 10, -4 }, { 7859, 10, -4 }, { 22674, 10, -4 }, { -4885, 10, -4 }, { 9793, 10, -4 }, { 23752, 10, -4 }, { 8915, 10, -4 }, { 17759, 10, -4 }, { 32357, 10, -4 }, { 5863, 10, -4 }, { 5527, 10, -4 }, { 20606, 10, -4 }, { 22756, 10, -4 }, { 37264, 10, -4 }, { -36457, 10, -4 }, { -45893, 10, -4 }, { -1591, 10, -3 }, { -49157, 10, -4 }, { -31987, 10, -4 }, { -2383, 10, -4 }, { -19754, 10, -4 }, { 3229, 10, -3 }, { 4296, 10, -3 }, { 46852, 10, -4 }, { -32968, 10, -4 }, { -50364, 10, -4 }, { -52946, 10, -4 }, { -45323, 10, -4 }, { -35429, 10, -4 } }, z { { 11514, 10, -4 }, { -20403, 10, -4 }, { -17224, 10, -4 }, { 6153, 10, -4 }, { 2172, 10, -4 }, { -18627, 10, -4 }, { 21913, 10, -4 }, { -3664, 10, -4 }, { 1584, 10, -4 }, { 7917, 10, -4 }, { -15007, 10, -4 }, { 12926, 10, -4 }, { -9988, 10, -4 }, { -8825, 10, -4 }, { 6855, 10, -4 }, { 345, 10, -4 }, { -5024, 10, -4 }, { 11161, 10, -4 }, { 976, 10, -4 }, { 387, 10, -4 }, { 3867, 10, -4 }, { 8411, 10, -4 }, { -13566, 10, -4 }, { 5656, 10, -4 }, { 10259, 10, -4 }, { -11517, 10, -4 }, { 13107, 10, -4 }, { -5138, 10, -4 }, { 325, 10, -4 }, { 3456, 10, -4 }, { 34, 10, -4 }, { -2308, 10, -4 }, { 4699, 10, -4 }, { 16305, 10, -4 }, { -22891, 10, -4 }, { -19596, 10, -4 }, { 17638, 10, -4 }, { 20792, 10, -4 }, { -18244, 10, -4 }, { -689, 10, -3 }, { -9944, 10, -4 }, { -18808, 10, -4 }, { 10428, 10, -4 }, { 1221, 10, -4 }, { -5692, 10, -4 }, { -15155, 10, -4 }, { 19444, 10, -4 }, { 15339, 10, -4 }, { -7782, 10, -4 }, { -3892, 10, -4 }, { 14012, 10, -4 }, { -154, 10, -4 }, { 4472, 10, -4 }, { 9327, 10, -4 }, { 1413, 10, -3 }, { 1954, 10, -3 }, { 4996, 10, -4 }, { -28554, 10, -4 }, { 19179, 10, -4 }, { 19066, 10, -4 }, { 26146, 10, -4 }, { 27702, 10, -4 }, { -13658, 10, -4 }, { -1172, 10, -4 }, { -8759, 10, -4 }, { -6056, 10, -4 }, { -5407, 10, -4 }, { 9617, 10, -4 }, { -5801, 10, -4 }, { 8818, 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 "017AAC8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713508, 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 { 5582, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18411982499588760189", "107951 10 18411427189211131279", "11578080 2 16450677767655303725", "12156800 1 15910469227472752007", "12616971 3 17531253894088377052", "12788726 201 18267014145543850155", "13878862 14 8617762111283147060", "14251740 79 17896878966543631890", "14659021 117 17983002642710259714", "14725015 67 18125158492080468738", "14844126 61 17988644159367717006", "15064986 96 18042698199614804281", "15439362 3 17974289824893876081", "15775530 1 17699281380982761353", "15927050 60 18340206298000550295", "167882 2 18121220874958801161", "18927931 339 18130518538904976196", "20775530 9 17112144491011383870", "23559900 14 18131064948971560840", "249057 3 18410296900254835756", "3027735 51 18339641260450501439", "4015057 19 17060615620424119168", "4017518 198 18341619161952359982", "4073 2 18343023316253960272", "484985 159 18190183570928821330", "5265222 85 18337120067719483880", "59755656 520 18408318869750192316", "6669772 16 18265619779736155533", "9961470 85 18337958875069847610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1274, 10, -2 }, { 605, 10, -2 }, { 161, 10, -2 }, { 2685, 10, -2 }, { 771, 10, -2 }, { 3, 10, -1 }, { -1454, 10, -2 }, { 85, 10, -2 }, { -573, 10, -2 }, { -49, 10, -2 }, { -95, 10, -2 }, { 48, 10, -2 }, { -92, 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 { 116564, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 337, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 36, 68, 53, 50, 56, 22, 41, 33, 44, 66, 42, 14, 54, 23, 5, 34, 31, 25, 57, 45, 13, 61, 30, 51, 48, 8, 7, 32, 63, 55, 6, 67, 19, 28, 16, 43, 58, 38, 52, 17, 64, 49, 59, 24, 47, 46, 40, 65, 20, 10, 39, 9, 62, 26, 35, 27, 2, 21, 29, 37, 60, 3, 11, 12, 4, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "15 0.57", "18 0.3", "19 0.12", "2 -0.57", "22 0.21", "23 0.62", "25 0.3", "26 0.69", "3 -0.57", "4 -0.47", "5 -0.47", "58 0.37", "6 -0.49", "61 0.4", "62 0.4", "7 -0.9", "9 0.06" } }, { 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 { 132, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 6 donor", "1 7 cation", "1 7 donor", "6 5 6 19 22 23 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 8 } } }