PC-Compounds ::= { { id { id cid 51045112 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 20, 19, 26, 19, 21, 27, 8, 10, 11, 8, 12, 9, 19, 37, 9, 14, 28, 12, 15, 13, 29, 30, 16, 31, 32, 33, 34, 35, 17, 36, 18, 38, 18, 39, 40, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 8, bottom 14, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 163, 10, -4 }, { 33709, 10, -4 }, { 3073, 10, -3 }, { -3415, 10, -4 }, { -14587, 10, -4 }, { -17471, 10, -4 }, { 12877, 10, -4 }, { -9962, 10, -4 }, { 2112, 10, -4 }, { -2583, 10, -3 }, { -8711, 10, -4 }, { -27421, 10, -4 }, { 362, 10, -3 }, { -487, 10, -4 }, { -34481, 10, -4 }, { -38231, 10, -4 }, { -45184, 10, -4 }, { -47044, 10, -4 }, { 2616, 10, -3 }, { 9959, 10, -4 }, { 8132, 10, -4 }, { 21835, 10, -4 }, { 18178, 10, -4 }, { 31883, 10, -4 }, { 30054, 10, -4 }, { 47896, 10, -4 }, { -4486, 10, -4 }, { 6273, 10, -4 }, { -16302, 10, -4 }, { -6457, 10, -4 }, { 7341, 10, -4 }, { 1161, 10, -3 }, { -8225, 10, -4 }, { 8584, 10, -4 }, { -3893, 10, -4 }, { -33087, 10, -4 }, { 10451, 10, -4 }, { -39759, 10, -4 }, { -52177, 10, -4 }, { -55454, 10, -4 }, { 23367, 10, -4 }, { 17459, 10, -4 }, { 41123, 10, -4 }, { 37885, 10, -4 }, { 51194, 10, -4 }, { 50771, 10, -4 }, { 52652, 10, -4 }, { -4252, 10, -4 }, { 3015, 10, -4 }, { -14292, 10, -4 } }, y { { -15297, 10, -4 }, { 20748, 10, -4 }, { 28002, 10, -4 }, { -20137, 10, -4 }, { 8643, 10, -4 }, { 17828, 10, -4 }, { 22855, 10, -4 }, { 17584, 10, -4 }, { 25777, 10, -4 }, { 2723, 10, -4 }, { 5891, 10, -4 }, { 8623, 10, -4 }, { -3021, 10, -4 }, { 40967, 10, -4 }, { -6991, 10, -4 }, { 4724, 10, -4 }, { -10754, 10, -4 }, { -5014, 10, -4 }, { 2424, 10, -3 }, { -21432, 10, -4 }, { -23848, 10, -4 }, { -25267, 10, -4 }, { -301, 10, -2 }, { -3152, 10, -3 }, { -33936, 10, -4 }, { 21681, 10, -4 }, { -22971, 10, -4 }, { 23914, 10, -4 }, { 943, 10, -4 }, { 15393, 10, -4 }, { -5178, 10, -4 }, { 2045, 10, -4 }, { 43711, 10, -4 }, { 46623, 10, -4 }, { 44178, 10, -4 }, { -11526, 10, -4 }, { 19885, 10, -4 }, { 912, 10, -3 }, { -183, 10, -2 }, { -8148, 10, -4 }, { -2352, 10, -3 }, { -3229, 10, -3 }, { -34521, 10, -4 }, { -38806, 10, -4 }, { 1494, 10, -3 }, { 32002, 10, -4 }, { 18646, 10, -4 }, { -33744, 10, -4 }, { -175, 10, -2 }, { -19357, 10, -4 } }, z { { -16019, 10, -4 }, { 1363, 10, -3 }, { -7957, 10, -4 }, { 11157, 10, -4 }, { -10411, 10, -4 }, { 9622, 10, -4 }, { 5906, 10, -4 }, { -116, 10, -3 }, { -3489, 10, -4 }, { -5255, 10, -4 }, { -23329, 10, -4 }, { 7254, 10, -4 }, { -22312, 10, -4 }, { -3184, 10, -4 }, { -10305, 10, -4 }, { 1534, 10, -3 }, { -2123, 10, -4 }, { 10475, 10, -4 }, { 2788, 10, -4 }, { -8658, 10, -4 }, { 4957, 10, -4 }, { -14889, 10, -4 }, { 12341, 10, -4 }, { -7506, 10, -4 }, { 611, 10, -3 }, { 1192, 10, -3 }, { 25096, 10, -4 }, { -13423, 10, -4 }, { -29479, 10, -4 }, { -28274, 10, -4 }, { -32392, 10, -4 }, { -16776, 10, -4 }, { -10438, 10, -4 }, { -5573, 10, -4 }, { 6729, 10, -4 }, { -20049, 10, -4 }, { 15313, 10, -4 }, { 25144, 10, -4 }, { -5638, 10, -4 }, { 16607, 10, -4 }, { -25503, 10, -4 }, { 22938, 10, -4 }, { -1236, 10, -3 }, { 11849, 10, -4 }, { 3958, 10, -4 }, { 9701, 10, -4 }, { 21284, 10, -4 }, { 27057, 10, -4 }, { 30909, 10, -4 }, { 28366, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030AE2F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 688235, 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 { 40707, 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 { "11578080 2 18041558014773712573", "12156800 1 16083936033376885234", "12422481 6 17912329110769120674", "13032168 30 17534924982196712747", "133893 2 18268404898413299261", "14787075 74 18189917352129367062", "14910302 57 13264883718421117952", "19930381 70 18409164398549781314", "20028762 73 17694506244737551023", "20764821 26 18192448574067371782", "20905425 154 18270125587108903460", "21421861 104 18270701791732196985", "23419403 2 18188197694357386613", "23728640 28 17766551731246191096", "3411729 13 18272379672014047009", "35225 105 17684920693686266660", "392239 28 18118127970330400514", "57527452 28 16612150180529620410", "6287921 2 17988635255795328898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51723, 10, -2 }, { 714, 10, -2 }, { 508, 10, -2 }, { 202, 10, -2 }, { 234, 10, -2 }, { 207, 10, -2 }, { 21, 10, -2 }, { -102, 10, -2 }, { -226, 10, -2 }, { -613, 10, -2 }, { -88, 10, -2 }, { -1, 10, -2 }, { -78, 10, -2 }, { 96, 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 { 1103318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 175, 83, 138, 126, 121, 129, 139, 182, 73, 115, 94, 108, 56, 88, 106, 161, 164, 123, 185, 7, 125, 143, 105, 155, 92, 111, 89, 67, 152, 103, 116, 174, 104, 160, 162, 158, 156, 31, 25, 177, 119, 44, 36, 113, 49, 58, 26, 12, 14, 120, 75, 172, 136, 144, 18, 179, 187, 146, 188, 100, 114, 59, 107, 76, 163, 127, 16, 34, 13, 62, 17, 110, 93, 149, 46, 24, 72, 167, 124, 171, 128, 117, 147, 170, 20, 84, 70, 86, 61, 19, 98, 159, 42, 95, 65, 82, 21, 22, 118, 15, 45, 51, 99, 150, 97, 8, 142, 145, 35, 109, 33, 37, 41, 184, 32, 102, 137, 132, 68, 154, 101, 85, 39, 5, 43, 180, 79, 91, 50, 55, 6, 112, 77, 134, 53, 4, 27, 23, 183, 63, 90, 38, 28, 130, 47, 48, 148, 87, 29, 54, 64, 9, 151, 2, 74, 189, 168, 57, 135, 80, 173, 181, 141, 3, 178, 133, 186, 176, 165, 131, 11, 140, 122, 157, 166, 78, 81, 30, 169, 153, 10, 66, 40, 96, 60, 52, 71, 69 } } } } }, 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 -0.36", "10 -0.15", "11 0.26", "12 0.23", "13 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.78", "2 -0.43", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.57", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.05", "6 -0.57", "7 -0.73", "8 0.01", "9 0.48" } }, { 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 { 9, 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 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 10 12 15 16 17 18 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }