PC-Compounds ::= { { id { id cid 66280329 }, 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 }, element { s, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 14, 9, 11, 12, 7, 14, 32, 14, 20, 20, 20, 38, 39, 8, 9, 21, 10, 22, 23, 24, 25, 11, 26, 27, 28, 29, 13, 30, 31, 15, 16, 17, 33, 18, 34, 19, 35, 19, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 21, 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 }, conformers { { x { { 4315, 10, -3 }, { -14203, 10, -4 }, { 22897, 10, -4 }, { 23024, 10, -4 }, { 42817, 10, -4 }, { 27792, 10, -4 }, { 10414, 10, -4 }, { 998, 10, -3 }, { -137, 10, -3 }, { -3672, 10, -4 }, { -14964, 10, -4 }, { -25353, 10, -4 }, { -27798, 10, -4 }, { 28266, 10, -4 }, { -36587, 10, -4 }, { -21273, 10, -4 }, { -38852, 10, -4 }, { -23536, 10, -4 }, { -32326, 10, -4 }, { 31591, 10, -4 }, { 9787, 10, -4 }, { 1784, 10, -3 }, { 11966, 10, -4 }, { -724, 10, -4 }, { -304, 10, -4 }, { -4197, 10, -4 }, { -4947, 10, -4 }, { -24487, 10, -4 }, { -14554, 10, -4 }, { -34623, 10, -4 }, { -23924, 10, -4 }, { 27668, 10, -4 }, { -41719, 10, -4 }, { -14538, 10, -4 }, { -45692, 10, -4 }, { -18485, 10, -4 }, { -34094, 10, -4 }, { 192, 10, -2 }, { 33365, 10, -4 } }, y { { -3077, 10, -4 }, { 17263, 10, -4 }, { 13845, 10, -4 }, { -8676, 10, -4 }, { -18642, 10, -4 }, { -30784, 10, -4 }, { 18024, 10, -4 }, { 33284, 10, -4 }, { 12667, 10, -4 }, { 37956, 10, -4 }, { 31936, 10, -4 }, { 11638, 10, -4 }, { -2805, 10, -4 }, { 1188, 10, -4 }, { -6106, 10, -4 }, { -12884, 10, -4 }, { -19489, 10, -4 }, { -26267, 10, -4 }, { -29569, 10, -4 }, { -19501, 10, -4 }, { 14048, 10, -4 }, { 36954, 10, -4 }, { 37704, 10, -4 }, { 1759, 10, -4 }, { 15677, 10, -4 }, { 48894, 10, -4 }, { 35077, 10, -4 }, { 35143, 10, -4 }, { 35963, 10, -4 }, { 17102, 10, -4 }, { 12798, 10, -4 }, { 20523, 10, -4 }, { 1649, 10, -4 }, { -10505, 10, -4 }, { -22061, 10, -4 }, { -34117, 10, -4 }, { -39989, 10, -4 }, { -31252, 10, -4 }, { -39266, 10, -4 } }, z { { 9139, 10, -4 }, { -53, 10, -4 }, { 3254, 10, -4 }, { -5202, 10, -4 }, { 3, 10, -1 }, { -10755, 10, -4 }, { -2785, 10, -4 }, { -3645, 10, -4 }, { 5456, 10, -4 }, { -8571, 10, -4 }, { -199, 10, -4 }, { 7563, 10, -4 }, { 4085, 10, -4 }, { 1737, 10, -4 }, { -6231, 10, -4 }, { 11182, 10, -4 }, { -945, 10, -3 }, { 7963, 10, -4 }, { -2352, 10, -4 }, { -4135, 10, -4 }, { -13012, 10, -4 }, { -10353, 10, -4 }, { 6209, 10, -4 }, { 5172, 10, -4 }, { 15973, 10, -4 }, { -817, 10, -3 }, { -19084, 10, -4 }, { -4598, 10, -4 }, { 10007, 10, -4 }, { 5323, 10, -4 }, { 18396, 10, -4 }, { 9253, 10, -4 }, { -11855, 10, -4 }, { 19372, 10, -4 }, { -17484, 10, -4 }, { 13515, 10, -4 }, { -4852, 10, -4 }, { -16139, 10, -4 }, { -10616, 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 "03F35B8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 346547, 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 { 35522, 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 { "116883 192 18410008819037414949", "117890 22 18343309132524618438", "12363563 72 18335423499338460242", "12553582 1 18337126638581077242", "138480 1 15167698167159788757", "13931106 250 18118394047295538180", "14081887 123 18267292141523055378", "14251705 54 18266181823319855267", "14251757 5 17835549040927524670", "1454969 45 18267014150155536368", "14863182 85 17831864924991200764", "14916288 52 18339649927651728726", "15352361 1 18410852191716396674", "19141452 34 18270121206263529353", "19591789 44 17834117438101545713", "19930381 70 18122343738340115723", "20645477 70 17830445447358682115", "21452121 199 18264760133336938368", "22113638 7 18125994107916528470", "23114952 82 17753321273643874541", "23184049 29 18408889516384909856", "23559900 14 18194672890074561225", "238 59 17472970083452335599", "26353 1 17676489475026216805", "4280585 95 18334564768352118376", "463206 1 17624969818061737655", "5262128 65 18263928898330110483", "59682541 52 17694192854571170671", "81228 2 18337114470970655913", "9709674 26 18125717894780455798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39054, 10, -2 }, { 783, 10, -2 }, { 488, 10, -2 }, { 1, 10, 0 }, { 22, 10, -1 }, { 248, 10, -2 }, { 3, 10, -2 }, { -761, 10, -2 }, { 7, 10, -2 }, { 8, 10, -2 }, { -123, 10, -2 }, { -16, 10, -2 }, { -27, 10, -2 }, { 9, 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 { 810872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 104, 39, 86, 120, 95, 52, 38, 61, 97, 21, 84, 105, 51, 41, 23, 81, 111, 85, 77, 5, 100, 110, 67, 109, 74, 113, 49, 11, 32, 15, 79, 20, 66, 99, 92, 36, 31, 107, 54, 57, 26, 88, 102, 62, 65, 73, 29, 33, 82, 45, 55, 4, 116, 87, 89, 58, 56, 83, 64, 17, 27, 6, 9, 114, 98, 101, 75, 90, 14, 80, 42, 43, 22, 72, 28, 48, 71, 70, 117, 44, 63, 78, 8, 7, 119, 69, 112, 30, 93, 106, 37, 68, 24, 18, 96, 76, 25, 47, 118, 103, 91, 34, 13, 35, 94, 2, 3, 60, 53, 10, 19, 46, 115, 16, 108, 40, 12, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 0.18", "11 0.27", "12 0.41", "13 -0.14", "14 0.46", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.6", "3 -0.85", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.57", "5 -0.51", "6 -0.88", "7 0.37", "9 0.27" } }, { 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 { 52, 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 { "7", "1 2 cation", "1 3 donor", "1 6 donor", "4 4 5 6 20 cation", "5 1 4 5 14 20 rings", "6 13 15 16 17 18 19 rings", "6 2 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 5 } } }