PC-Compounds ::= { { id { id cid 2272 }, 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 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 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, 4, 5, 7, 6, 8, 9, 15, 10, 16, 11, 17, 12, 18, 13, 19, 14, 20, 13, 21, 14, 22, 23, 24 }, order { double, 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 }, conformers { { x { { 3151, 10, -4 }, { -316, 10, -3 }, { 16982, 10, -4 }, { -1692, 10, -3 }, { 23776, 10, -4 }, { -23786, 10, -4 }, { 23773, 10, -4 }, { -23782, 10, -4 }, { 37503, 10, -4 }, { -37514, 10, -4 }, { 375, 10, -2 }, { -37511, 10, -4 }, { 44364, 10, -4 }, { -44376, 10, -4 }, { 18508, 10, -4 }, { -18528, 10, -4 }, { 18503, 10, -4 }, { -18524, 10, -4 }, { 42849, 10, -4 }, { -42859, 10, -4 }, { 42845, 10, -4 }, { -42855, 10, -4 }, { 55053, 10, -4 }, { -55065, 10, -4 } }, y { { -2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1208, 10, -3 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { 12079, 10, -4 }, { -12079, 10, -4 }, { -12079, 10, -4 }, { 12081, 10, -4 }, { 12081, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -21536, 10, -4 }, { -21546, 10, -4 }, { 21534, 10, -4 }, { 21543, 10, -4 }, { -21484, 10, -4 }, { -21484, 10, -4 }, { 21487, 10, -4 }, { 21487, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 } }, z { { -5421, 10, -4 }, { 5411, 10, -4 }, { -2925, 10, -4 }, { 2933, 10, -4 }, { -1699, 10, -4 }, { 1696, 10, -4 }, { -1701, 10, -4 }, { 1698, 10, -4 }, { 778, 10, -4 }, { -776, 10, -4 }, { 775, 10, -4 }, { -773, 10, -4 }, { 2015, 10, -4 }, { -2011, 10, -4 }, { -2656, 10, -4 }, { 265, 10, -3 }, { -266, 10, -3 }, { 2653, 10, -4 }, { 1741, 10, -4 }, { -1738, 10, -4 }, { 1737, 10, -4 }, { -1733, 10, -4 }, { 3943, 10, -4 }, { -3935, 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 "000008E000000001" }, { 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 { 378555, 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 18259981561793157229", "10608611 8 18410854360616930273", "11615757 297 17275108361570250696", "12107183 9 17761773957722451832", "13167823 11 18410853261105321987", "13675066 3 17749115473905118649", "14004511 7 18259989249467852417", "14144814 61 18410577270827832426", "14325111 11 18410857663446384644", "15442244 35 18194684757126689544", "17802600 8 18410852161593700704", "17834072 33 18409451414392947812", "18186145 218 17822007601310210315", "19050596 39 18412546517617466209", "200 152 18131347518647141815", "20279233 1 18410581686033340962", "20300324 65 18272085020272435077", "20645477 56 18335423414066985165", "20645477 70 18341614772189983822", "21267235 1 18410865360028077891", "22485316 2 18410854360616709411", "23402539 116 18342167852724913613", "23402655 69 18411702075766083852", "23559900 14 18270960137993585090", "26918003 58 18411134740545512898", "351380 180 18411415111631245221", "3545911 37 18410858762968704868", "42 15 18334576832519574734", "4214541 1 18410573959592825829", "474 4 17532096175296857380", "5104073 3 18410856559660896049", "5374978 207 18342455949897512537", "573450 72 18335129869699078787", "69090 78 18410008840696900199", "74978 22 15647348488268703108", "77779 3 18410857663446384645", "93112 12 18409731759270961495", "9709674 26 18411144644608845647", "9971528 1 17894349973750863876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27815, 10, -2 }, { 979, 10, -2 }, { 147, 10, -2 }, { 67, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 598024, 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 { 1535, 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, 2 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.18", "4 0.18", "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 { 2, 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 } } }