PC-Compounds ::= { { id { id cid 51374296 }, 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, 37, 38, 39 }, element { o, o, o, 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, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 34, 15, 38, 17, 39, 5, 7, 19, 20, 6, 8, 18, 9, 21, 10, 11, 22, 12, 23, 24, 13, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33, 15, 35, 16, 36, 17, 17, 37 }, order { single, single, single, single, single, single, single, single, 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, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 21, parity clockwise, 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, 37, 38, 39 }, conformers { { x { { -10518, 10, -4 }, { 36551, 10, -4 }, { 4358, 10, -3 }, { -21256, 10, -4 }, { -17693, 10, -4 }, { -6772, 10, -4 }, { -27482, 10, -4 }, { -30491, 10, -4 }, { 6715, 10, -4 }, { -35796, 10, -4 }, { -16445, 10, -4 }, { -28341, 10, -4 }, { 15588, 10, -4 }, { 10237, 10, -4 }, { 27983, 10, -4 }, { 22634, 10, -4 }, { 31506, 10, -4 }, { -13616, 10, -4 }, { -13102, 10, -4 }, { -276, 10, -2 }, { -5475, 10, -4 }, { -34121, 10, -4 }, { -34801, 10, -4 }, { -38162, 10, -4 }, { -29655, 10, -4 }, { -43766, 10, -4 }, { -40518, 10, -4 }, { -9431, 10, -4 }, { -10707, 10, -4 }, { -20713, 10, -4 }, { -221, 10, -2 }, { -23627, 10, -4 }, { -3796, 10, -3 }, { -18461, 10, -4 }, { 12815, 10, -4 }, { 3629, 10, -4 }, { 25268, 10, -4 }, { 32432, 10, -4 }, { 44273, 10, -4 } }, y { { -11687, 10, -4 }, { -10284, 10, -4 }, { 12212, 10, -4 }, { 6965, 10, -4 }, { -6534, 10, -4 }, { -1254, 10, -3 }, { 15989, 10, -4 }, { -14994, 10, -4 }, { -5944, 10, -4 }, { 26348, 10, -4 }, { 22325, 10, -4 }, { -28549, 10, -4 }, { -1117, 10, -3 }, { 535, 10, -3 }, { -51, 10, -2 }, { 11419, 10, -4 }, { 6195, 10, -4 }, { -5156, 10, -4 }, { 11754, 10, -4 }, { 5627, 10, -4 }, { -23209, 10, -4 }, { 10196, 10, -4 }, { -16575, 10, -4 }, { -9783, 10, -4 }, { 32254, 10, -4 }, { 21581, 10, -4 }, { 33263, 10, -4 }, { 27978, 10, -4 }, { 149, 10, -2 }, { 293, 10, -2 }, { -35108, 10, -4 }, { -27415, 10, -4 }, { -33582, 10, -4 }, { -17146, 10, -4 }, { -19955, 10, -4 }, { 9545, 10, -4 }, { 2019, 10, -3 }, { -18066, 10, -4 }, { 19863, 10, -4 } }, z { { 21038, 10, -4 }, { -15563, 10, -4 }, { -829, 10, -4 }, { 3607, 10, -4 }, { -1819, 10, -4 }, { 7297, 10, -4 }, { -6373, 10, -4 }, { -2781, 10, -4 }, { 5106, 10, -4 }, { 1021, 10, -4 }, { -14688, 10, -4 }, { -9411, 10, -4 }, { -4304, 10, -4 }, { 12494, 10, -4 }, { -6327, 10, -4 }, { 10472, 10, -4 }, { 1062, 10, -4 }, { -119, 10, -2 }, { 7565, 10, -4 }, { 11611, 10, -4 }, { 5177, 10, -4 }, { -12845, 10, -4 }, { 7178, 10, -4 }, { -8598, 10, -4 }, { 791, 10, -3 }, { 6832, 10, -4 }, { -6038, 10, -4 }, { -8447, 10, -4 }, { -20311, 10, -4 }, { -2198, 10, -3 }, { -3281, 10, -4 }, { -19223, 10, -4 }, { -10839, 10, -4 }, { 22286, 10, -4 }, { -10082, 10, -4 }, { 20025, 10, -4 }, { 16323, 10, -4 }, { -19694, 10, -4 }, { 5136, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FE8D800000002" }, { 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 { 384368, 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 { 4568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18041832905576114013", "11715629 250 18334854991660207212", "11759241 127 18054219110036525444", "12173636 292 18270391669197294109", "12670546 56 17823115957056643904", "12932764 1 18410863143956958626", "13764800 53 17531261529885692353", "14386348 128 18190175677058284949", "15775835 57 18188770518388217505", "16945 1 18127411142254707770", "17134986 127 18048023074467366181", "17357779 13 18125983091831173495", "17357990 137 16733270053979026420", "18186145 218 18341619153129958840", "18522851 268 18202282545419777958", "19433438 38 18272651294330265334", "20671657 1 17973997358657400979", "21501502 16 18335126575464638738", "21524375 3 17972033639733231179", "21713013 43 17917159393560389150", "22802520 49 18130782352163801616", "23114952 82 18269854068198538572", "23402539 116 18189884499481323279", "23557571 272 18266731562265065095", "23559900 14 18129379303309607174", "25 1 18194405485136041745", "2637199 183 17983299218750096865", "4028521 119 18260255340061613277", "465052 167 14044055025994227407", "57210444 14 18057609750746645935", "6442390 28 18115603551841339587", "7399639 24 17770763908525824728", "81228 2 18261950860100981283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32726, 10, -2 }, { 676, 10, -2 }, { 273, 10, -2 }, { 138, 10, -2 }, { 318, 10, -2 }, { 15, 10, -2 }, { 2, 10, -1 }, { 168, 10, -2 }, { -183, 10, -2 }, { -353, 10, -2 }, { -71, 10, -2 }, { 19, 10, -2 }, { -12, 10, -2 }, { 55, 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 { 657089, 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 { 1936, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 25, 5, 36, 30, 4, 40, 19, 16, 45, 37, 32, 21, 41, 38, 3, 15, 17, 22, 46, 20, 39, 48, 10, 11, 42, 34, 18, 29, 35, 9, 31, 23, 47, 13, 33, 6, 12, 44, 26, 43, 14, 7, 24, 1, 27, 28, 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 { "21", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "19 0.45", "2 -0.53", "20 0.45", "3 -0.53", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.91", "5 0.5", "6 0.42", "7 0.5", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 7 10 11 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }