PC-Compounds ::= { { id { id cid 67014980 }, 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 }, element { f, f, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37 }, aid2 { 35, 38, 30, 64, 13, 14, 46, 14, 15, 14, 22, 9, 23, 25, 19, 20, 20, 11, 12, 13, 39, 12, 40, 41, 42, 43, 44, 45, 16, 21, 17, 19, 18, 24, 20, 23, 26, 22, 47, 48, 49, 28, 29, 27, 50, 51, 31, 32, 30, 52, 53, 33, 54, 34, 55, 56, 57, 36, 58, 37, 59, 35, 60, 35, 61, 38, 62, 38, 63 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 4378, 10, -4 }, { -32592, 10, -4 }, { 78508, 10, -4 }, { -43336, 10, -4 }, { -20941, 10, -4 }, { -35314, 10, -4 }, { 41823, 10, -4 }, { 15888, 10, -4 }, { 37052, 10, -4 }, { -54998, 10, -4 }, { -58933, 10, -4 }, { -54859, 10, -4 }, { -42035, 10, -4 }, { -32673, 10, -4 }, { -10967, 10, -4 }, { 1742, 10, -4 }, { 10948, 10, -4 }, { 22316, 10, -4 }, { 4565, 10, -4 }, { 24992, 10, -4 }, { -12378, 10, -4 }, { -24899, 10, -4 }, { 33357, 10, -4 }, { 9237, 10, -4 }, { 54916, 10, -4 }, { -5103, 10, -4 }, { 66086, 10, -4 }, { 3487, 10, -4 }, { 13346, 10, -4 }, { 6811, 10, -3 }, { -14658, 10, -4 }, { -4833, 10, -4 }, { 1847, 10, -4 }, { 11707, 10, -4 }, { 5958, 10, -4 }, { -23946, 10, -4 }, { -14121, 10, -4 }, { -23677, 10, -4 }, { -62802, 10, -4 }, { -52127, 10, -4 }, { -69417, 10, -4 }, { -62608, 10, -4 }, { -45326, 10, -4 }, { -34145, 10, -4 }, { -39094, 10, -4 }, { -5215, 10, -3 }, { -4285, 10, -4 }, { -26964, 10, -4 }, { 36003, 10, -4 }, { 56989, 10, -4 }, { 54343, 10, -4 }, { 7548, 10, -3 }, { 64193, 10, -4 }, { 219, 10, -4 }, { 17849, 10, -4 }, { 59051, 10, -4 }, { 70979, 10, -4 }, { -15006, 10, -4 }, { 2556, 10, -4 }, { -2635, 10, -4 }, { 14904, 10, -4 }, { -3139, 10, -3 }, { -13916, 10, -4 }, { 79621, 10, -4 } }, y { { -5979, 10, -3 }, { 58044, 10, -4 }, { 11798, 10, -4 }, { -9157, 10, -4 }, { -2602, 10, -4 }, { -5027, 10, -4 }, { 306, 10, -4 }, { 21885, 10, -4 }, { 12921, 10, -4 }, { -1398, 10, -3 }, { -2846, 10, -3 }, { -21675, 10, -4 }, { -9997, 10, -4 }, { -54, 10, -2 }, { 914, 10, -4 }, { 395, 10, -3 }, { -6392, 10, -4 }, { -1474, 10, -4 }, { 17203, 10, -4 }, { 11949, 10, -4 }, { 1673, 10, -4 }, { -1439, 10, -4 }, { -8752, 10, -4 }, { -20197, 10, -4 }, { -2557, 10, -4 }, { 27842, 10, -4 }, { 5898, 10, -4 }, { -29185, 10, -4 }, { -24585, 10, -4 }, { 3328, 10, -4 }, { 30651, 10, -4 }, { 35237, 10, -4 }, { -4256, 10, -3 }, { -37961, 10, -4 }, { -46947, 10, -4 }, { 40851, 10, -4 }, { 45438, 10, -4 }, { 48245, 10, -4 }, { -659, 10, -3 }, { -35754, 10, -4 }, { -30841, 10, -4 }, { -19503, 10, -4 }, { -24421, 10, -4 }, { -17163, 10, -4 }, { -263, 10, -4 }, { -11301, 10, -4 }, { 4504, 10, -4 }, { -1123, 10, -4 }, { -19194, 10, -4 }, { -1322, 10, -3 }, { -724, 10, -4 }, { 3786, 10, -4 }, { 16588, 10, -4 }, { -25927, 10, -4 }, { -17711, 10, -4 }, { 5568, 10, -4 }, { -7081, 10, -4 }, { 24973, 10, -4 }, { 3318, 10, -3 }, { -49559, 10, -4 }, { -4138, 10, -3 }, { 43037, 10, -4 }, { 51197, 10, -4 }, { 9934, 10, -4 } }, z { { -15371, 10, -4 }, { -7101, 10, -4 }, { -5865, 10, -4 }, { 1418, 10, -4 }, { -1047, 10, -4 }, { -20238, 10, -4 }, { 14522, 10, -4 }, { 7287, 10, -4 }, { 15032, 10, -4 }, { 21889, 10, -4 }, { 22022, 10, -4 }, { 34771, 10, -4 }, { 15629, 10, -4 }, { -7037, 10, -4 }, { -9426, 10, -4 }, { -2986, 10, -4 }, { -988, 10, -4 }, { 5245, 10, -4 }, { 1124, 10, -4 }, { 9324, 10, -4 }, { -23132, 10, -4 }, { -28028, 10, -4 }, { 8733, 10, -4 }, { -4708, 10, -4 }, { 19897, 10, -4 }, { -101, 10, -3 }, { 13742, 10, -4 }, { 4276, 10, -4 }, { -17295, 10, -4 }, { -1146, 10, -4 }, { 8757, 10, -4 }, { -12834, 10, -4 }, { 676, 10, -4 }, { -20897, 10, -4 }, { -11912, 10, -4 }, { 6699, 10, -4 }, { -14893, 10, -4 }, { -5127, 10, -4 }, { 20531, 10, -4 }, { 17805, 10, -4 }, { 20702, 10, -4 }, { 42021, 10, -4 }, { 39116, 10, -4 }, { 18239, 10, -4 }, { 19736, 10, -4 }, { -3103, 10, -4 }, { -29748, 10, -4 }, { -38673, 10, -4 }, { 7713, 10, -4 }, { 1845, 10, -3 }, { 30688, 10, -4 }, { 19007, 10, -4 }, { 15352, 10, -4 }, { 14124, 10, -4 }, { -24419, 10, -4 }, { -6858, 10, -4 }, { -2943, 10, -4 }, { 18025, 10, -4 }, { -20542, 10, -4 }, { 7666, 10, -4 }, { -30696, 10, -4 }, { 14297, 10, -4 }, { -24098, 10, -4 }, { -15343, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FE914400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1146021, 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 { 61049, 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 { "10190108 129 18125754281332151995", "11578080 2 17984989193511997024", "12608794 3 18059000817444165584", "13636023 20 16619759883874281037", "13911987 19 18264464304784902558", "13965767 371 17273999985873722123", "140371 6 18261387798552841781", "14790565 3 18269260301997387688", "15219462 58 18195254317314764159", "15775530 1 17980761532537190179", "15815584 197 18411986858274223439", "19319366 153 16676976991467929503", "20739085 24 18267319792512171737", "21796203 349 17972622119056948787", "2747138 104 18334856164898838968", "283562 15 18127100083569941356", "3380486 145 17758646203671784608", "563151 248 17131843100367829758", "57527358 35 16298098804897501030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73172, 10, -2 }, { 1186, 10, -2 }, { 727, 10, -2 }, { 256, 10, -2 }, { 1362, 10, -2 }, { 217, 10, -2 }, { 27, 10, -2 }, { -182, 10, -2 }, { 102, 10, -1 }, { -614, 10, -2 }, { -321, 10, -2 }, { -278, 10, -2 }, { -177, 10, -2 }, { 38, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1621758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 17, 6, 22, 21, 26, 20, 25, 19, 18, 14, 16, 13, 15, 11, 10, 8, 9, 5, 24, 12, 7, 23, 1, 4, 3 } } } } }, 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 -0.19", "10 -0.19", "11 -0.2", "12 -0.2", "13 0.46", "14 0.72", "15 0.31", "19 0.31", "2 -0.19", "20 0.54", "21 -0.15", "22 0.16", "23 -0.3", "25 0.26", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 0.19", "39 0.1", "4 -0.87", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "7 0.31", "8 -0.57", "9 -0.71" } }, { 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 { 96, 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 { "12", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 8 acceptor", "3 8 9 20 cation", "4 4 5 6 14 cation", "5 7 9 18 20 23 rings", "6 24 28 29 33 34 35 rings", "6 26 31 32 36 37 38 rings", "6 5 6 14 15 21 22 rings", "6 8 16 17 18 19 20 rings" } } }, count { heavy-atom 38, 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 3 } } }