PC-Compounds ::= { { id { id cid 57944098 }, 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 }, element { s, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32 }, aid2 { 24, 31, 15, 26, 19, 27, 20, 28, 21, 23, 8, 23, 38, 9, 11, 33, 10, 34, 35, 12, 36, 37, 14, 17, 13, 16, 14, 15, 18, 19, 20, 39, 21, 40, 22, 41, 20, 24, 24, 42, 25, 29, 30, 43, 44, 45, 46, 47, 48, 49, 50, 51, 32, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 33, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 60943, 10, -4 }, { -176, 10, -3 }, { -2808, 10, -3 }, { -41726, 10, -4 }, { 44056, 10, -4 }, { -7438, 10, -4 }, { -3621, 10, -4 }, { 7162, 10, -4 }, { 1907, 10, -4 }, { -1649, 10, -4 }, { 16801, 10, -4 }, { -8609, 10, -4 }, { -1576, 10, -4 }, { 12738, 10, -4 }, { -8221, 10, -4 }, { -22109, 10, -4 }, { 28027, 10, -4 }, { 21264, 10, -4 }, { -21663, 10, -4 }, { -28584, 10, -4 }, { 38768, 10, -4 }, { 35681, 10, -4 }, { -992, 10, -3 }, { 43692, 10, -4 }, { -20452, 10, -4 }, { -2319, 10, -4 }, { -27797, 10, -4 }, { -5133, 10, -3 }, { -3421, 10, -3 }, { -16152, 10, -4 }, { 65346, 10, -4 }, { -39166, 10, -4 }, { 1241, 10, -3 }, { -6914, 10, -4 }, { 9481, 10, -4 }, { -7845, 10, -4 }, { 7428, 10, -4 }, { -669, 10, -3 }, { -27631, 10, -4 }, { 29656, 10, -4 }, { 17316, 10, -4 }, { 40108, 10, -4 }, { 2936, 10, -4 }, { 262, 10, -3 }, { -12688, 10, -4 }, { -33273, 10, -4 }, { -32661, 10, -4 }, { -17496, 10, -4 }, { -51535, 10, -4 }, { -49141, 10, -4 }, { -61176, 10, -4 }, { -41086, 10, -4 }, { -5789, 10, -4 }, { -22895, 10, -4 }, { 76192, 10, -4 }, { 60648, 10, -4 }, { 62233, 10, -4 }, { -49682, 10, -4 }, { -33051, 10, -4 } }, y { { 10244, 10, -4 }, { 20888, 10, -4 }, { 27778, 10, -4 }, { 20873, 10, -4 }, { -8787, 10, -4 }, { -42275, 10, -4 }, { -19878, 10, -4 }, { -17606, 10, -4 }, { -1503, 10, -3 }, { -634, 10, -4 }, { -7313, 10, -4 }, { 711, 10, -3 }, { 10701, 10, -4 }, { 6828, 10, -4 }, { 17619, 10, -4 }, { 10616, 10, -4 }, { -11956, 10, -4 }, { 17264, 10, -4 }, { 21057, 10, -4 }, { 17578, 10, -4 }, { -4238, 10, -4 }, { 17129, 10, -4 }, { -3209, 10, -3 }, { 8129, 10, -4 }, { -31987, 10, -4 }, { 11375, 10, -4 }, { 4202, 10, -3 }, { 114, 10, -2 }, { -28403, 10, -4 }, { -35384, 10, -4 }, { 1892, 10, -4 }, { -24923, 10, -4 }, { -27244, 10, -4 }, { -21337, 10, -4 }, { -18515, 10, -4 }, { -892, 10, -4 }, { 4783, 10, -4 }, { -12224, 10, -4 }, { 787, 10, -3 }, { -22709, 10, -4 }, { 27408, 10, -4 }, { 2598, 10, -3 }, { 1556, 10, -3 }, { 2045, 10, -4 }, { 9371, 10, -4 }, { 45904, 10, -4 }, { 45605, 10, -4 }, { 45693, 10, -4 }, { 2735, 10, -4 }, { 8233, 10, -4 }, { 16153, 10, -4 }, { -286, 10, -2 }, { -38011, 10, -4 }, { -35635, 10, -4 }, { 2249, 10, -4 }, { 6822, 10, -4 }, { -8588, 10, -4 }, { -22446, 10, -4 }, { -24447, 10, -4 } }, z { { 2731, 10, -4 }, { 16605, 10, -4 }, { 1359, 10, -3 }, { -9439, 10, -4 }, { 19013, 10, -4 }, { -5302, 10, -4 }, { -133, 10, -4 }, { -9539, 10, -4 }, { -23843, 10, -4 }, { -27785, 10, -4 }, { -362, 10, -3 }, { -16906, 10, -4 }, { -522, 10, -3 }, { -3772, 10, -4 }, { 5021, 10, -4 }, { -18182, 10, -4 }, { 2185, 10, -4 }, { -3729, 10, -4 }, { 3606, 10, -4 }, { -7974, 10, -4 }, { 8898, 10, -4 }, { -3513, 10, -4 }, { 1077, 10, -4 }, { 2313, 10, -4 }, { 11608, 10, -4 }, { 27196, 10, -4 }, { 13013, 10, -4 }, { -4812, 10, -4 }, { 8822, 10, -4 }, { 23849, 10, -4 }, { -12643, 10, -4 }, { -3116, 10, -4 }, { -10263, 10, -4 }, { -25591, 10, -4 }, { -30997, 10, -4 }, { -36841, 10, -4 }, { -30754, 10, -4 }, { 5799, 10, -4 }, { -27139, 10, -4 }, { 274, 10, -3 }, { -4493, 10, -4 }, { -8079, 10, -4 }, { 35824, 10, -4 }, { 24323, 10, -4 }, { 30076, 10, -4 }, { 21643, 10, -4 }, { 3886, 10, -4 }, { 13467, 10, -4 }, { -11485, 10, -4 }, { 5437, 10, -4 }, { -4971, 10, -4 }, { 17254, 10, -4 }, { 25755, 10, -4 }, { 32356, 10, -4 }, { -13968, 10, -4 }, { -21201, 10, -4 }, { -12367, 10, -4 }, { -4117, 10, -4 }, { -12058, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0374282200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1398823, 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 { 60924, 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 { "10006869 2 17983022437718979525", "1100329 8 17973431110101271690", "11370993 70 18262513676878884645", "11513181 2 18343300349111667078", "12156800 1 17972072289769901726", "12422481 6 18116739377549615323", "12788726 201 18335697308004497154", "13135754 10 18263945365672767798", "13583140 156 17530693103923139880", "14787075 74 18270948082136215869", "15131766 46 15408356558693129232", "20587220 17 17553515517327424665", "20600515 1 17624449701426535315", "22182313 1 17988103144218504118", "23419403 2 17630041809296820505", "3493558 16 17607528234834241285", "350125 39 18118685654901836500", "35225 105 17694267371815255755", "392239 28 18412543176776481907", "394222 165 17768521695026389993", "4058900 60 18119250549842602676", "4340502 62 18337671898208051125", "4409770 3 18338231682274878399", "469060 322 16370997542579403902", "5104073 3 18116972547456565000", "59755656 520 18336266743637687652", "9981440 41 17702928280815687914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62807, 10, -2 }, { 951, 10, -2 }, { 469, 10, -2 }, { 22, 10, -1 }, { 1325, 10, -2 }, { 198, 10, -2 }, { -4, 10, -2 }, { -229, 10, -2 }, { -19, 10, -2 }, { -667, 10, -2 }, { -212, 10, -2 }, { -55, 10, -2 }, { 14, 10, -2 }, { 33, 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 { 1324054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 20, 12, 10, 17, 9, 16, 2, 15, 8, 4, 26, 11, 7, 28, 6, 5, 14, 22, 13, 19, 29, 27, 18, 3, 23, 24, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 0.14", "11 -0.14", "12 -0.14", "13 0.03", "14 -0.03", "15 0.08", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.54", "22 -0.15", "23 0.62", "24 0.12", "25 0.01", "26 0.28", "27 0.28", "28 0.28", "29 -0.15", "3 -0.36", "30 -0.3", "31 0.23", "32 -0.3", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.73", "8 0.44" } }, { 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 31 hydrophobe", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 12 13 15 16 19 20 rings", "7 11 14 17 18 21 22 24 rings", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }