PC-Compounds ::= { { id { id cid 7647 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 2, 3, 15, 16, 4, 17, 18, 5, 7, 6, 8, 9, 19, 10, 20, 11, 21, 12, 22, 13, 23, 14, 24, 13, 25, 14, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 4479, 10, -4 }, { -4429, 10, -4 }, { 19236, 10, -4 }, { -19057, 10, -4 }, { 25956, 10, -4 }, { -25973, 10, -4 }, { 25805, 10, -4 }, { -25821, 10, -4 }, { 39594, 10, -4 }, { -39653, 10, -4 }, { 39444, 10, -4 }, { -39501, 10, -4 }, { 46337, 10, -4 }, { -46417, 10, -4 }, { 2152, 10, -4 }, { 2055, 10, -4 }, { -2014, 10, -4 }, { -1918, 10, -4 }, { 20785, 10, -4 }, { -20813, 10, -4 }, { 20516, 10, -4 }, { -20542, 10, -4 }, { 44961, 10, -4 }, { -45038, 10, -4 }, { 44695, 10, -4 }, { -44768, 10, -4 }, { 56955, 10, -4 }, { -57068, 10, -4 } }, y { { -177, 10, -4 }, { -175, 10, -4 }, { -68, 10, -4 }, { -69, 10, -4 }, { -121, 10, -2 }, { -12099, 10, -4 }, { 1206, 10, -3 }, { 12061, 10, -4 }, { -12001, 10, -4 }, { -12001, 10, -4 }, { 12158, 10, -4 }, { 12158, 10, -4 }, { 127, 10, -4 }, { 127, 10, -4 }, { -8934, 10, -4 }, { 8502, 10, -4 }, { -8912, 10, -4 }, { 8486, 10, -4 }, { -21594, 10, -4 }, { -21615, 10, -4 }, { 21479, 10, -4 }, { 21502, 10, -4 }, { -21367, 10, -4 }, { -21368, 10, -4 }, { 21601, 10, -4 }, { 216, 10, -2 }, { 204, 10, -4 }, { 204, 10, -4 } }, z { { 6475, 10, -4 }, { -6108, 10, -4 }, { 331, 10, -3 }, { -3199, 10, -4 }, { 1824, 10, -4 }, { -1781, 10, -4 }, { 1942, 10, -4 }, { -1892, 10, -4 }, { -1102, 10, -4 }, { 942, 10, -4 }, { -986, 10, -4 }, { 832, 10, -4 }, { -2507, 10, -4 }, { 2248, 10, -4 }, { 12684, 10, -4 }, { 12758, 10, -4 }, { -12316, 10, -4 }, { -12385, 10, -4 }, { 2878, 10, -4 }, { -2753, 10, -4 }, { 3087, 10, -4 }, { -2951, 10, -4 }, { -2292, 10, -4 }, { 2051, 10, -4 }, { -2087, 10, -4 }, { 1857, 10, -4 }, { -4789, 10, -4 }, { 4372, 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 "00001DDF00000001" }, { 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 { 356197, 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 { 10149, 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 { "10014705 185 18113612370653932701", "10616163 171 18340487867144996119", "10680689 15 17603586314007740261", "11615757 297 17917716824280173505", "12107183 9 17690280413212857019", "12346177 29 15410599424378609365", "124424 183 17632292367864781169", "128620 24 15719110257849641090", "13167823 11 18410854364917165839", "13675066 3 17775278353040562802", "13760787 19 18342175574432630822", "13897977 58 18410296925865597877", "14123238 8 18410575093258288278", "14341114 176 18410864256421813049", "15196674 1 18410573989446424941", "15239154 128 18410576184180377701", "15242433 33 18411982463847043198", "17834072 33 18411980290646222159", "17834074 16 18410857663452055663", "18186145 218 18113611275030823586", "19050596 39 18408318891245620962", "19422 9 18410856559639796067", "1986462 14 18409167701421699829", "200 152 18202282506685885947", "20645477 70 18343303622266480110", "21267235 1 18410864260516378663", "21652331 79 18409166619000725069", "22485316 2 18411134736081779302", "23402539 116 18334570248218607164", "23402655 69 18412265034520364812", "23559900 14 18412539912174172848", "3268164 11 16733254695128529663", "3545911 37 18410575088963515868", "42 15 18409450275688518078", "4214541 1 18411136913878144201", "474 4 17459757106345528916", "4990 188 18341619200559332486", "5104073 3 18410572885666204578", "522135 26 18413670197516814142", "5281201 14 18335423448167949148", "542803 24 17240485805558237900", "77779 3 18410856563934756869", "9709674 26 18410862070083583942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28811, 10, -2 }, { 1062, 10, -2 }, { 145, 10, -2 }, { 71, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 610733, 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 { 1526, 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 "2010.05.05" }, value ivec { 1, 4, 3, 5, 6, 7, 2, 9, 8 } } } } }, 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 { "24", "1 0.14", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "19 0.15", "2 0.14", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.14", "4 -0.14", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { 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 { "2", "6 3 5 7 9 11 13 rings", "6 4 6 8 10 12 14 rings" } } }, count { heavy-atom 14, 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 } } }