PC-Compounds ::= { { id { id cid 66830862 }, 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 }, element { s, 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, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 11, 14, 36, 14, 6, 9, 10, 6, 7, 19, 20, 21, 22, 8, 23, 24, 12, 14, 25, 11, 13, 15, 16, 26, 27, 28, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 14, below 25, 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 }, conformers { { x { { -33772, 10, -4 }, { 36376, 10, -4 }, { 37334, 10, -4 }, { -12306, 10, -4 }, { 12838, 10, -4 }, { 1322, 10, -4 }, { 26654, 10, -4 }, { 38129, 10, -4 }, { -19085, 10, -4 }, { -18593, 10, -4 }, { -31433, 10, -4 }, { 51678, 10, -4 }, { -1462, 10, -3 }, { 37195, 10, -4 }, { -1363, 10, -3 }, { -3981, 10, -3 }, { -22943, 10, -4 }, { -35333, 10, -4 }, { 12239, 10, -4 }, { 11489, 10, -4 }, { 1232, 10, -4 }, { 2918, 10, -4 }, { 27159, 10, -4 }, { 27796, 10, -4 }, { 37502, 10, -4 }, { 52897, 10, -4 }, { 5986, 10, -3 }, { 52754, 10, -4 }, { -5045, 10, -4 }, { -3659, 10, -4 }, { -20123, 10, -4 }, { -13092, 10, -4 }, { -49465, 10, -4 }, { -1971, 10, -3 }, { -41633, 10, -4 }, { 35858, 10, -4 } }, y { { 1579, 10, -3 }, { -13274, 10, -4 }, { -18947, 10, -4 }, { 10152, 10, -4 }, { 6781, 10, -4 }, { 11545, 10, -4 }, { 9203, 10, -4 }, { 4589, 10, -4 }, { -1811, 10, -4 }, { 20408, 10, -4 }, { -649, 10, -4 }, { 7633, 10, -4 }, { -1417, 10, -3 }, { -10344, 10, -4 }, { 34252, 10, -4 }, { -11772, 10, -4 }, { -25291, 10, -4 }, { -24097, 10, -4 }, { 1203, 10, -3 }, { -3852, 10, -4 }, { 5916, 10, -4 }, { 21986, 10, -4 }, { 3967, 10, -4 }, { 19906, 10, -4 }, { 9926, 10, -4 }, { 18396, 10, -4 }, { 4198, 10, -4 }, { 2607, 10, -4 }, { -15391, 10, -4 }, { 34624, 10, -4 }, { 40696, 10, -4 }, { 38608, 10, -4 }, { -10926, 10, -4 }, { -34982, 10, -4 }, { -32884, 10, -4 }, { -22941, 10, -4 } }, z { { -8224, 10, -4 }, { -17927, 10, -4 }, { 4014, 10, -4 }, { 3458, 10, -4 }, { 823, 10, -4 }, { 9762, 10, -4 }, { 7055, 10, -4 }, { -2048, 10, -4 }, { 279, 10, -3 }, { -1856, 10, -4 }, { -3471, 10, -4 }, { 4363, 10, -4 }, { 7679, 10, -4 }, { -47, 10, -2 }, { -2479, 10, -4 }, { -51, 10, -2 }, { 6076, 10, -4 }, { -213, 10, -4 }, { -8791, 10, -4 }, { -1406, 10, -4 }, { 19178, 10, -4 }, { 12663, 10, -4 }, { 16687, 10, -4 }, { 9181, 10, -4 }, { -11612, 10, -4 }, { 5953, 10, -4 }, { -2061, 10, -4 }, { 14039, 10, -4 }, { 12632, 10, -4 }, { -698, 10, -3 }, { -8501, 10, -4 }, { 755, 10, -3 }, { -9983, 10, -4 }, { 9785, 10, -4 }, { -1344, 10, -4 }, { -19506, 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 "03FBC20E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 298307, 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 { 30575, 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 { "10616163 171 18410856572825677166", "10764073 3 17112183613698997019", "12173636 292 18191018997997212333", "14386348 63 18272372013717885050", "14790565 3 17907580225354110225", "15352361 1 18339078306064430114", "15635459 17 18202288026220352366", "17870717 6 18341342101900965726", "19141452 34 18129384955286037159", "20374829 77 18338228383776613027", "20403669 9 18341896324333596407", "20645477 70 17846779577378795302", "20693207 138 18129393626608470748", "20871999 31 18334004021611613165", "21665056 4 18120938308796607665", "22393880 68 18338522928882312870", "23402539 116 18335410288013860925", "23557571 272 18410290341369698064", "23559900 14 18340758295892816720", "2871803 45 18410574020023223834", "4214541 1 18409164390213157904", "4921388 177 18187087256169324099", "58051976 378 18337673113652030156", "633830 44 16081662058552182356", "7364860 26 17617094055031840849", "81228 2 18335421300610870489", "9709674 26 18413672396455699774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35756, 10, -2 }, { 937, 10, -2 }, { 311, 10, -2 }, { 99, 10, -2 }, { 1021, 10, -2 }, { 72, 10, -2 }, { -2, 10, -1 }, { -315, 10, -2 }, { -154, 10, -2 }, { -267, 10, -2 }, { -6, 10, -2 }, { 43, 10, -2 }, { -17, 10, -2 }, { 106, 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 { 731942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 82, 41, 93, 65, 91, 4, 32, 54, 66, 8, 85, 44, 46, 10, 42, 16, 70, 58, 30, 35, 51, 80, 63, 45, 75, 64, 88, 20, 43, 5, 78, 27, 73, 31, 95, 94, 18, 56, 89, 83, 39, 40, 38, 17, 48, 2, 69, 9, 59, 79, 60, 49, 71, 23, 84, 50, 37, 6, 14, 53, 92, 72, 7, 13, 22, 29, 86, 90, 87, 11, 12, 81, 52, 76, 62, 1, 36, 57, 55, 19, 67, 24, 61, 77, 34, 26, 47, 21, 25, 74, 15, 68, 28, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 0.19", "11 0.04", "13 -0.15", "14 0.66", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.18", "6 0.51", "8 0.06", "9 0.33" } }, { 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 { 5, 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 { "6", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 14 anion", "5 1 4 9 10 11 rings", "6 9 11 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }