PC-Compounds ::= { { id { id cid 13752584 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18 }, aid2 { 13, 15, 30, 15, 6, 8, 21, 6, 7, 9, 10, 15, 19, 20, 13, 14, 11, 22, 12, 23, 12, 24, 25, 16, 17, 26, 18, 27, 18, 28, 29 }, order { single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 20006, 10, -4 }, { -30479, 10, -4 }, { -2875, 10, -3 }, { 3517, 10, -4 }, { -19557, 10, -4 }, { -6907, 10, -4 }, { -22479, 10, -4 }, { 17498, 10, -4 }, { -29738, 10, -4 }, { -4435, 10, -4 }, { -27266, 10, -4 }, { -14616, 10, -4 }, { 26106, 10, -4 }, { 22825, 10, -4 }, { -27483, 10, -4 }, { 39924, 10, -4 }, { 36642, 10, -4 }, { 45192, 10, -4 }, { -13687, 10, -4 }, { -30228, 10, -4 }, { 425, 10, -4 }, { -39653, 10, -4 }, { 5234, 10, -4 }, { -35198, 10, -4 }, { -12713, 10, -4 }, { 16449, 10, -4 }, { 46724, 10, -4 }, { 40746, 10, -4 }, { 5595, 10, -3 }, { -33713, 10, -4 } }, y { { -24811, 10, -4 }, { -30844, 10, -4 }, { -17841, 10, -4 }, { -2265, 10, -4 }, { 4429, 10, -4 }, { 7221, 10, -4 }, { -8634, 10, -4 }, { -985, 10, -4 }, { 13915, 10, -4 }, { 19497, 10, -4 }, { 26192, 10, -4 }, { 28983, 10, -4 }, { -107, 10, -2 }, { 10292, 10, -4 }, { -19258, 10, -4 }, { -9152, 10, -4 }, { 1184, 10, -3 }, { 2119, 10, -4 }, { -12477, 10, -4 }, { -716, 10, -3 }, { -11888, 10, -4 }, { 11875, 10, -4 }, { 21869, 10, -4 }, { 33572, 10, -4 }, { 38519, 10, -4 }, { 17919, 10, -4 }, { -16636, 10, -4 }, { 20583, 10, -4 }, { 332, 10, -3 }, { -37734, 10, -4 } }, z { { 12016, 10, -4 }, { -7866, 10, -4 }, { 10663, 10, -4 }, { -85, 10, -4 }, { -4356, 10, -4 }, { 813, 10, -4 }, { -10993, 10, -4 }, { -1052, 10, -4 }, { -3383, 10, -4 }, { 6955, 10, -4 }, { 2761, 10, -4 }, { 7931, 10, -4 }, { 4135, 10, -4 }, { -7365, 10, -4 }, { -1421, 10, -4 }, { 3018, 10, -4 }, { -8482, 10, -4 }, { -329, 10, -3 }, { -1628, 10, -3 }, { -18627, 10, -4 }, { 924, 10, -4 }, { -7338, 10, -4 }, { 11308, 10, -4 }, { 3538, 10, -4 }, { 12769, 10, -4 }, { -11753, 10, -4 }, { 7005, 10, -4 }, { -13448, 10, -4 }, { -4174, 10, -4 }, { -1677, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00D1D90800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 592876, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "10062212 137 18261668203828935642", "10616163 171 18411982433930329078", "114674 6 17108460018724916931", "12173636 292 18125434216116945813", "12500047 106 18267858389647583576", "12553582 1 18268705198495860263", "12788726 201 18342728590759627615", "13032168 30 18334013934269350050", "13538477 17 18339077095089426468", "14081887 123 18270101492257684770", "14178342 30 18264192639756173066", "14787075 74 17906733953429265724", "15099037 8 18334568010751967330", "15279307 12 18263646160559213466", "15375462 189 18265622154890272747", "15442244 35 18120651323709159090", "15669948 3 18272362027765928220", "16752209 62 18201143391312581079", "17492 89 18410013221827818942", "19050596 39 18408882906709679856", "19591789 44 16319224052298515300", "200 152 18261953054349500830", "20645476 183 18265050228555533469", "23493267 7 18129669595057097980", "23557571 272 17989207023495826884", "23559900 14 18129937868032249962", "23598288 3 18342737412174054751", "23598291 2 18190454957353959286", "23728640 28 18197770016909112675", "2748010 2 17985527065346601329", "3312278 4 18409728460720253900", "352729 6 18125720089434851903", "474 4 18040725744901590828", "5104073 3 18409727349099340992", "7097593 13 18119240658791135858", "74978 22 18264774251089092628", "7832392 63 18264491676848836324", "9709674 26 18201158728725178302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35558, 10, -2 }, { 741, 10, -2 }, { 327, 10, -2 }, { 102, 10, -2 }, { 525, 10, -2 }, { 92, 10, -2 }, { -5, 10, -2 }, { 62, 10, -2 }, { 77, 10, -2 }, { -321, 10, -2 }, { -58, 10, -2 }, { -3, 10, -2 }, { 18, 10, -2 }, { -146, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 751107, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1985, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 61, 40, 57, 7, 35, 72, 66, 50, 37, 65, 58, 74, 41, 25, 13, 56, 69, 52, 67, 73, 44, 22, 24, 48, 46, 47, 21, 59, 14, 33, 60, 55, 26, 64, 16, 34, 51, 27, 36, 31, 3, 18, 32, 4, 53, 45, 5, 30, 12, 54, 20, 39, 19, 29, 17, 10, 49, 2, 62, 70, 9, 43, 68, 6, 42, 63, 23, 28, 11, 8, 71, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.18", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 -0.6", "5 -0.14", "6 0.1", "7 0.2", "8 0.1", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 15 anion", "6 5 6 9 10 11 12 rings", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }