PC-Compounds ::= { { id { id cid 59097240 }, 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 { cl, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13 }, aid2 { 9, 6, 13, 11, 5, 6, 11, 14, 8, 15, 16, 7, 9, 10, 17, 18, 19, 12, 20, 21, 22, 13, 23, 24 }, order { single, double, single, triple, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, below 14, 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 }, conformers { { x { { 36232, 10, -4 }, { -595, 10, -4 }, { -25094, 10, -4 }, { -15654, 10, -4 }, { -2538, 10, -3 }, { -1547, 10, -4 }, { 9345, 10, -4 }, { -21082, 10, -4 }, { 2203, 10, -3 }, { 7384, 10, -4 }, { -20949, 10, -4 }, { 23416, 10, -4 }, { 11896, 10, -4 }, { -15541, 10, -4 }, { -35338, 10, -4 }, { -26614, 10, -4 }, { -11772, 10, -4 }, { -19734, 10, -4 }, { -28801, 10, -4 }, { -488, 10, -4 }, { 4788, 10, -4 }, { 16178, 10, -4 }, { 33141, 10, -4 }, { 12431, 10, -4 } }, y { { -9756, 10, -4 }, { 12563, 10, -4 }, { -20378, 10, -4 }, { -2442, 10, -4 }, { 9486, 10, -4 }, { 1654, 10, -4 }, { -5609, 10, -4 }, { 1979, 10, -3 }, { -1404, 10, -4 }, { -17554, 10, -4 }, { -12478, 10, -4 }, { 9777, 10, -4 }, { 16351, 10, -4 }, { -6936, 10, -4 }, { 5768, 10, -4 }, { 14449, 10, -4 }, { 24834, 10, -4 }, { 15125, 10, -4 }, { 27493, 10, -4 }, { -24108, 10, -4 }, { -14392, 10, -4 }, { -23998, 10, -4 }, { 13364, 10, -4 }, { 25125, 10, -4 } }, z { { -5603, 10, -4 }, { 8146, 10, -4 }, { 1328, 10, -3 }, { -3624, 10, -4 }, { -4688, 10, -4 }, { 219, 10, -4 }, { -4322, 10, -4 }, { -15062, 10, -4 }, { -482, 10, -4 }, { -13063, 10, -4 }, { 5858, 10, -4 }, { 7667, 10, -4 }, { 11674, 10, -4 }, { -13631, 10, -4 }, { -7454, 10, -4 }, { 5027, 10, -4 }, { -12347, 10, -4 }, { -24874, 10, -4 }, { -16057, 10, -4 }, { -9208, 10, -4 }, { -23222, 10, -4 }, { -13808, 10, -4 }, { 10871, 10, -4 }, { 18033, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385C09800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 280906, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 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 { "11471102 22 18128546048681778466", "12138202 97 18188205386469856903", "12423570 1 14233143777928545823", "124424 183 18339914905859541494", "12716758 59 18187920634422452289", "13294875 104 17398352392611244373", "13898156 1 16370722630169861165", "15219456 202 18341330075749969456", "15501101 241 18054807327361618443", "16945 1 18113889434113602604", "17844478 74 18264774431177032243", "18380122 1 18121774190915475225", "18534176 82 18260830358567103191", "20201158 50 18200589181490792127", "20711985 344 17968089846217113347", "20715346 28 18341886441808637360", "21061003 4 17988378012913098562", "21930827 45 18187075127334810313", "22802520 49 18409445886279693669", "23402539 116 18115012040297267111", "23493267 7 18261955133387686400", "23526113 38 18197214741898744919", "23557571 272 17968655050532895677", "23559900 14 18266454314243250298", "25 1 17981034228917707485", "2748010 2 18272643576110621016", "5084963 1 18335708281576846370", "63268167 104 17417799690846940976", "77492 1 15698000768636337745", "81228 2 18113615729370891009", "8809292 202 18410295770097226747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25944, 10, -2 }, { 458, 10, -2 }, { 21, 10, -1 }, { 132, 10, -2 }, { 145, 10, -2 }, { 11, 10, -2 }, { 7, 10, -2 }, { 56, 10, -2 }, { 43, 10, -2 }, { -77, 10, -2 }, { -16, 10, -2 }, { -5, 10, -1 }, { -3, 10, -2 }, { 175, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 522362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 5, 6, 1, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.18", "10 0.14", "11 0.36", "12 -0.15", "13 0.16", "2 -0.62", "23 0.15", "24 0.15", "3 -0.56", "4 0.34", "6 0.17", "7 -0.14", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "6 2 6 7 9 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }