PC-Compounds ::= { { id { id cid 54679386 }, 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 }, element { o, o, o, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 32, 11, 12, 6, 11, 20, 9, 12, 21, 13, 14, 19, 10, 11, 12, 9, 10, 15, 16, 22, 23, 24, 25, 26, 27, 17, 28, 18, 29, 18, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, 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, 31, 32 }, conformers { { x { { -2424, 10, -4 }, { -23783, 10, -4 }, { -3895, 10, -4 }, { -25777, 10, -4 }, { 16099, 10, -4 }, { -40147, 10, -4 }, { -4379, 10, -4 }, { 17321, 10, -4 }, { 23659, 10, -4 }, { 2748, 10, -4 }, { -18947, 10, -4 }, { 25, 10, -2 }, { -4414, 10, -3 }, { -45444, 10, -4 }, { 2516, 10, -3 }, { 37441, 10, -4 }, { 38938, 10, -4 }, { 4507, 10, -3 }, { -44504, 10, -4 }, { -20582, 10, -4 }, { 20954, 10, -4 }, { -39832, 10, -4 }, { -4058, 10, -3 }, { -55025, 10, -4 }, { -41324, 10, -4 }, { -42681, 10, -4 }, { -56361, 10, -4 }, { 20734, 10, -4 }, { 423, 10, -2 }, { 44875, 10, -4 }, { 55775, 10, -4 }, { -11966, 10, -4 } }, y { { -18662, 10, -4 }, { 11977, 10, -4 }, { 28735, 10, -4 }, { -2649, 10, -4 }, { 17772, 10, -4 }, { -4215, 10, -4 }, { 5257, 10, -4 }, { -6128, 10, -4 }, { 5994, 10, -4 }, { -6187, 10, -4 }, { 5322, 10, -4 }, { 18239, 10, -4 }, { -15624, 10, -4 }, { -6458, 10, -4 }, { -17753, 10, -4 }, { 6602, 10, -4 }, { -17193, 10, -4 }, { -503, 10, -3 }, { 5062, 10, -4 }, { -7944, 10, -4 }, { 26438, 10, -4 }, { -25133, 10, -4 }, { -13806, 10, -4 }, { -16745, 10, -4 }, { -15611, 10, -4 }, { 1875, 10, -4 }, { -7291, 10, -4 }, { -2743, 10, -3 }, { 16056, 10, -4 }, { -26277, 10, -4 }, { -462, 10, -3 }, { -17811, 10, -4 } }, z { { -6178, 10, -4 }, { -14125, 10, -4 }, { 1059, 10, -4 }, { 3926, 10, -4 }, { 2523, 10, -4 }, { 3706, 10, -4 }, { -2721, 10, -4 }, { -1051, 10, -4 }, { 1873, 10, -4 }, { -3387, 10, -4 }, { -5038, 10, -4 }, { 425, 10, -4 }, { -557, 10, -3 }, { 17809, 10, -4 }, { -1632, 10, -4 }, { 4171, 10, -4 }, { 656, 10, -4 }, { 3554, 10, -4 }, { -197, 10, -4 }, { 10875, 10, -4 }, { 4666, 10, -4 }, { -2238, 10, -4 }, { -15769, 10, -4 }, { -5943, 10, -4 }, { 22206, 10, -4 }, { 24362, 10, -4 }, { 17807, 10, -4 }, { -3864, 10, -4 }, { 6438, 10, -4 }, { 171, 10, -4 }, { 5328, 10, -4 }, { -7796, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342575A00000002" }, { 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 { 445799, 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 { 40622, 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 { "10967382 1 18340199799804078644", "11543360 7 16008756800925567374", "11796584 16 16877935023369848275", "12032990 46 18410292480415970094", "12236239 1 17418371415845705599", "12251169 10 18342745147684473939", "12596602 18 17131834312743254371", "13140716 1 18125711534039554616", "13296908 3 18337103480085716780", "13544653 18 18334297560956032511", "13862211 1 18411412912967062598", "14252887 29 18272940397010813494", "14787075 74 18187930629038294322", "14790565 3 17615978045997376692", "14943859 89 13758075194628645622", "15196674 1 18411415081903986868", "15375462 189 18408039615197454338", "15375462 478 17703795808031981489", "15527383 91 18341339937543578921", "16945 1 18342726413211189100", "17357779 13 18115290263920496229", "17844478 74 18335137566243634148", "18785283 64 18045785843025045392", "19141452 34 18412265052011730159", "200 152 18130776876855673607", "20028762 73 18059010721908814671", "20261772 1 18272930548350273006", "20281475 54 18262245529201465759", "20645477 70 18189886681788465725", "20871998 22 18271536281848974710", "21267235 1 18411706469934586358", "221490 88 18191869144066355859", "23184049 59 18272655657542284355", "2334 1 18198053673961142684", "23402539 116 18343012277011519159", "23557571 272 17530952562749636221", "23559900 14 18118954794558315050", "25610 137 18410292489116862828", "2748010 2 18054216645094504148", "5104073 3 18197771103978613146", "83771 10 18408886239234977809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34286, 10, -2 }, { 874, 10, -2 }, { 219, 10, -2 }, { 97, 10, -2 }, { 361, 10, -2 }, { 78, 10, -2 }, { -17, 10, -2 }, { -421, 10, -2 }, { -225, 10, -2 }, { -48, 10, -2 }, { 18, 10, -2 }, { 112, 10, -2 }, { -6, 10, -2 }, { 38, 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 { 732602, 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 { 1897, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 5, 1, 4, 3 } } } } }, 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 -0.53", "10 0.05", "11 0.62", "12 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.37", "21 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "4 -0.73", "5 -0.55", "6 0.3", "7 0.03", "8 0.03", "9 0.12" } }, { 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 6 13 14 hydrophobe", "6 5 7 8 9 10 12 rings", "6 8 9 15 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 36 } } }