PC-Compounds ::= { { id { id cid 15658030 }, 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 }, element { n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 9, 15, 15, 27, 15, 26, 6, 24, 7, 24, 7, 49, 10, 29, 30, 11, 31, 32, 13, 14, 19, 33, 34, 16, 17, 18, 17, 35, 18, 36, 20, 21, 37, 38, 39, 40, 41, 22, 24, 23, 42, 25, 43, 25, 44, 45, 28, 46, 28, 47, 48 }, order { single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -30858, 10, -4 }, { -42169, 10, -4 }, { -32205, 10, -4 }, { 23713, 10, -4 }, { 25761, 10, -4 }, { 16813, 10, -4 }, { 17737, 10, -4 }, { -23308, 10, -4 }, { -337, 10, -2 }, { -859, 10, -3 }, { -47176, 10, -4 }, { 18602, 10, -4 }, { -294, 10, -3 }, { -82, 10, -3 }, { -35268, 10, -4 }, { 32768, 10, -4 }, { 10714, 10, -4 }, { 12835, 10, -4 }, { -5086, 10, -3 }, { 37802, 10, -4 }, { 4155, 10, -3 }, { 51528, 10, -4 }, { 55276, 10, -4 }, { 29111, 10, -4 }, { 60265, 10, -4 }, { -36595, 10, -4 }, { -46252, 10, -4 }, { -43734, 10, -4 }, { -25074, 10, -4 }, { -26793, 10, -4 }, { -25945, 10, -4 }, { -33418, 10, -4 }, { -55097, 10, -4 }, { -47055, 10, -4 }, { -8804, 10, -4 }, { -5162, 10, -4 }, { 15062, 10, -4 }, { 18842, 10, -4 }, { -5152, 10, -3 }, { -43394, 10, -4 }, { -6056, 10, -3 }, { 37861, 10, -4 }, { 55598, 10, -4 }, { 6208, 10, -3 }, { 70953, 10, -4 }, { -34126, 10, -4 }, { -51793, 10, -4 }, { -47131, 10, -4 }, { 11212, 10, -4 } }, y { { -8638, 10, -4 }, { 11853, 10, -4 }, { 487, 10, -3 }, { 2375, 10, -3 }, { 10694, 10, -4 }, { 28148, 10, -4 }, { 20723, 10, -4 }, { -18483, 10, -4 }, { -1149, 10, -3 }, { -15463, 10, -4 }, { -18488, 10, -4 }, { -9882, 10, -4 }, { -7143, 10, -4 }, { -21031, 10, -4 }, { 3199, 10, -4 }, { -6983, 10, -4 }, { -4339, 10, -4 }, { -18228, 10, -4 }, { -21321, 10, -4 }, { 3915, 10, -4 }, { -15389, 10, -4 }, { 6386, 10, -4 }, { -12917, 10, -4 }, { 12836, 10, -4 }, { -2031, 10, -4 }, { 16365, 10, -4 }, { 23133, 10, -4 }, { 25954, 10, -4 }, { -28554, 10, -4 }, { -19131, 10, -4 }, { -17981, 10, -4 }, { -239, 10, -3 }, { -1237, 10, -3 }, { -27947, 10, -4 }, { -294, 10, -3 }, { -27593, 10, -4 }, { 214, 10, -3 }, { -22637, 10, -4 }, { -12029, 10, -4 }, { -27777, 10, -4 }, { -2636, 10, -3 }, { -23931, 10, -4 }, { 14824, 10, -4 }, { -1947, 10, -3 }, { -11, 10, -3 }, { 177, 10, -2 }, { 30076, 10, -4 }, { 35087, 10, -4 }, { 36597, 10, -4 } }, z { { -707, 10, -4 }, { -2368, 10, -4 }, { 18433, 10, -4 }, { -4004, 10, -4 }, { -22393, 10, -4 }, { -14622, 10, -4 }, { -25741, 10, -4 }, { 7068, 10, -4 }, { -14564, 10, -4 }, { 6528, 10, -4 }, { -15983, 10, -4 }, { 5521, 10, -4 }, { 16107, 10, -4 }, { -3548, 10, -4 }, { 538, 10, -3 }, { 4996, 10, -4 }, { 15601, 10, -4 }, { -4054, 10, -4 }, { -30481, 10, -4 }, { -2157, 10, -4 }, { 11879, 10, -4 }, { -2422, 10, -4 }, { 11612, 10, -4 }, { -9392, 10, -4 }, { 4461, 10, -4 }, { 23967, 10, -4 }, { 3805, 10, -4 }, { 17076, 10, -4 }, { 3045, 10, -4 }, { 1746, 10, -3 }, { -18801, 10, -4 }, { -20688, 10, -4 }, { -11499, 10, -4 }, { -1043, 10, -3 }, { 24203, 10, -4 }, { -11035, 10, -4 }, { 23177, 10, -4 }, { -11974, 10, -4 }, { -36227, 10, -4 }, { -35214, 10, -4 }, { -31019, 10, -4 }, { 17515, 10, -4 }, { -7948, 10, -4 }, { 16972, 10, -4 }, { 4254, 10, -4 }, { 34445, 10, -4 }, { -2421, 10, -4 }, { 2177, 10, -3 }, { -1426, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00EEEC2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 838744, 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 { 40597, 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 { "10366900 7 15792276151313981487", "10906281 52 17750250226604448842", "11513181 2 17553766158048094653", "12166972 35 18337943592815922923", "12422481 6 18191302681082433000", "12633257 1 17967257494107792862", "12788726 201 18129926954558248511", "13583140 156 16515683359925706667", "14294032 229 17917157109423699961", "14790565 3 17246416748280288420", "14910302 57 16558485157499127151", "14950920 106 16950867854660266537", "15081414 286 17676214580867278652", "15238133 3 17531546295208109094", "1601671 61 18334863797097460026", "16993438 75 17242996969973643621", "17349148 13 18412543240605301450", "17809404 112 16558763290490225077", "17980427 23 18412263934908432284", "21033648 144 17968656145902192862", "21033648 29 15936681657482346063", "21033650 10 17773620315259875642", "21304253 335 18409735067097548968", "21864079 5 18338534013686306469", "22393880 68 17417801838104158227", "235170 7 15051734149073375809", "23557571 272 17131838685125345803", "3388396 114 18052253192047798893", "3459 110 17169294682823586577", "392239 28 17533247274167086713", "4169191 19 17968943140761789596", "46194498 28 16343133765851835704", "474 4 18261681389389207451", "508706 21 16950551156566817589", "57724786 102 17386023779240295484", "5895379 119 18131084726857764220", "6086070 43 16733527429530502546", "6328613 192 18335430110274440476", "6700243 42 17058673951998775117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54136, 10, -2 }, { 1295, 10, -2 }, { 298, 10, -2 }, { 235, 10, -2 }, { 241, 10, -2 }, { 8, 10, -1 }, { -123, 10, -2 }, { 48, 10, -2 }, { -5, 10, -1 }, { -43, 10, -1 }, { -81, 10, -2 }, { -83, 10, -2 }, { 43, 10, -2 }, { -461, 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 { 1180869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2891, 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, 57, 33, 21, 30, 52, 27, 60, 61, 66, 47, 72, 48, 18, 70, 64, 24, 14, 26, 63, 35, 25, 59, 56, 34, 41, 37, 50, 36, 4, 69, 19, 7, 23, 46, 39, 29, 31, 75, 10, 2, 77, 54, 12, 40, 68, 32, 45, 74, 43, 76, 62, 28, 73, 53, 58, 71, 17, 49, 8, 3, 11, 15, 38, 65, 13, 22, 9, 67, 51, 16, 55, 5, 20, 44, 6, 42 } } } } }, 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 -0.84", "10 -0.14", "13 -0.15", "14 -0.15", "15 0.72", "17 -0.15", "18 -0.15", "2 -0.62", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.46", "25 -0.15", "26 0.16", "27 0.16", "28 -0.15", "3 -0.62", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.71", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.27", "5 -0.23", "6 0.57", "7 -0.42", "8 0.51", "9 0.37" } }, { 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 { 7, 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 19 hydrophobe", "1 3 acceptor", "3 4 5 24 cation", "4 1 2 3 15 cation", "5 4 5 6 7 24 rings", "6 10 12 13 14 17 18 rings", "6 16 20 21 22 23 25 rings", "6 2 3 15 26 27 28 rings" } } }, count { heavy-atom 28, 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 2 } } }