PC-Compounds ::= { { id { id cid 71315521 }, 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 { f, f, f, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 18, 18, 18, 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 12, 17, 26, 12, 13, 20, 15, 19, 14, 21, 16, 22, 23, 24, 25, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 13, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 11, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 4, top 7, bottom 12, below 23, 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 }, conformers { { x { { 41554, 10, -4 }, { 2467, 10, -3 }, { 37225, 10, -4 }, { -18775, 10, -4 }, { -15382, 10, -4 }, { -956, 10, -3 }, { -4878, 10, -4 }, { -45969, 10, -4 }, { 26786, 10, -4 }, { 9485, 10, -4 }, { -7891, 10, -4 }, { -1159, 10, -4 }, { -17296, 10, -4 }, { -26495, 10, -4 }, { -11521, 10, -4 }, { -34795, 10, -4 }, { 22541, 10, -4 }, { 31461, 10, -4 }, { 3431, 10, -4 }, { -241, 10, -4 }, { -23499, 10, -4 }, { -33272, 10, -4 }, { -18575, 10, -4 }, { -38617, 10, -4 }, { -29054, 10, -4 }, { 704, 10, -3 }, { -19397, 10, -4 }, { -4032, 10, -4 }, { -11374, 10, -4 }, { -51128, 10, -4 } }, y { { -6543, 10, -4 }, { -18721, 10, -4 }, { -8777, 10, -4 }, { -4574, 10, -4 }, { 25663, 10, -4 }, { -9301, 10, -4 }, { 418, 10, -3 }, { -14451, 10, -4 }, { 16124, 10, -4 }, { 1407, 10, -4 }, { 13535, 10, -4 }, { 11155, 10, -4 }, { 2028, 10, -4 }, { -1843, 10, -4 }, { 6869, 10, -4 }, { -1428, 10, -3 }, { 479, 10, -3 }, { -7261, 10, -4 }, { 20508, 10, -4 }, { 14952, 10, -4 }, { 4898, 10, -4 }, { 6495, 10, -4 }, { 15069, 10, -4 }, { -1408, 10, -3 }, { -23465, 10, -4 }, { -8412, 10, -4 }, { 27238, 10, -4 }, { -662, 10, -3 }, { 5528, 10, -4 }, { -2242, 10, -3 } }, z { { -8289, 10, -4 }, { -1851, 10, -4 }, { 12951, 10, -4 }, { -9964, 10, -4 }, { 8781, 10, -4 }, { 17389, 10, -4 }, { -26784, 10, -4 }, { -3924, 10, -4 }, { 2276, 10, -4 }, { -2812, 10, -4 }, { 963, 10, -3 }, { -3966, 10, -4 }, { 13485, 10, -4 }, { 1793, 10, -4 }, { -14464, 10, -4 }, { 4777, 10, -4 }, { 215, 10, -4 }, { 756, 10, -4 }, { -7434, 10, -4 }, { 17359, 10, -4 }, { 2206, 10, -3 }, { -486, 10, -4 }, { -16321, 10, -4 }, { 15032, 10, -4 }, { 3185, 10, -4 }, { -3749, 10, -4 }, { 17496, 10, -4 }, { 24926, 10, -4 }, { -33891, 10, -4 }, { -1819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440304100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 311715, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60949, 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 { "10610426 29 18261949751893884821", "11132069 177 13901912228264894905", "11769659 78 18335700576511090379", "12251169 10 16487254404209502416", "13024252 1 12252197255087614025", "13549 16 16805598196676076179", "13764800 53 13758070835421384970", "14178342 30 18196362624961455738", "16945 1 18056493750486427113", "200 152 18410570695259405866", "20653085 51 9367352530582827977", "20671657 53 17458345277422172831", "20871999 31 16588019104545798991", "21296965 67 18342455980358006777", "23382010 3 12324524311178621157", "23402539 116 16515673425481546014", "23419403 2 18192121971611351853", "23557571 272 16878489228959862660", "23559900 14 18409726300478798512", "27216 239 11454730289092953894", "2748010 2 15142387955355420277", "3286 77 18408600366433295738", "394222 165 16697248107585933089", "4072396 5 16845583015394506423", "465052 167 17559964393004311279", "81228 2 16298379137086226989", "90316 7 17846510209714815433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30841, 10, -2 }, { 648, 10, -2 }, { 178, 10, -2 }, { 159, 10, -2 }, { 202, 10, -2 }, { 4, 10, -1 }, { -62, 10, -2 }, { -392, 10, -2 }, { 15, 10, -2 }, { -3, 10, -1 }, { 4, 10, -1 }, { -46, 10, -2 }, { 24, 10, -2 }, { -14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 628069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1776, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 38, 69, 43, 51, 61, 44, 55, 27, 39, 54, 58, 26, 47, 52, 67, 11, 30, 57, 31, 41, 37, 65, 45, 59, 17, 71, 12, 40, 60, 48, 73, 18, 20, 72, 21, 64, 14, 63, 16, 19, 42, 66, 33, 5, 6, 50, 2, 25, 8, 53, 68, 10, 4, 35, 15, 29, 36, 56, 32, 7, 3, 9, 49, 28, 62, 34, 70, 23, 46, 22, 13, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.34", "10 -0.73", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.57", "18 1.08", "2 -0.34", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.34", "30 0.4", "4 -0.56", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "6 4 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }