PC-Compounds ::= { { id { id cid 23086936 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { cl, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 9, 5, 10, 11, 5, 6, 11, 12, 7, 13, 14, 15, 8, 16, 9, 17, 10, 18 }, order { single, double, single, triple, single, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, below 12, 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 }, conformers { { x { { 40122, 10, -4 }, { 1019, 10, -4 }, { -32403, 10, -4 }, { -17925, 10, -4 }, { -328, 10, -3 }, { -22896, 10, -4 }, { 5026, 10, -4 }, { 18621, 10, -4 }, { 23425, 10, -4 }, { 14295, 10, -4 }, { -26005, 10, -4 }, { -20033, 10, -4 }, { -21692, 10, -4 }, { -17318, 10, -4 }, { -33526, 10, -4 }, { 1235, 10, -4 }, { 25355, 10, -4 }, { 17413, 10, -4 } }, y { { -5688, 10, -4 }, { -5834, 10, -4 }, { -14317, 10, -4 }, { 6648, 10, -4 }, { 3766, 10, -4 }, { 1189, 10, -3 }, { 10893, 10, -4 }, { 7982, 10, -4 }, { -1828, 10, -4 }, { -8386, 10, -4 }, { -5127, 10, -4 }, { 14575, 10, -4 }, { 4388, 10, -4 }, { 20832, 10, -4 }, { 14513, 10, -4 }, { 18543, 10, -4 }, { 13428, 10, -4 }, { -16142, 10, -4 } }, z { { -545, 10, -4 }, { -8136, 10, -4 }, { 7458, 10, -4 }, { 334, 10, -4 }, { 357, 10, -4 }, { -13271, 10, -4 }, { 8853, 10, -4 }, { 8617, 10, -4 }, { 14, 10, -4 }, { -8087, 10, -4 }, { 4406, 10, -4 }, { 7644, 10, -4 }, { -21176, 10, -4 }, { -16267, 10, -4 }, { -12798, 10, -4 }, { 15544, 10, -4 }, { 15182, 10, -4 }, { -15017, 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 "0160475800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 200331, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "10219947 1 17418091005778239092", "10857977 72 18411134766352109953", "11543360 7 17676784118973562350", "11769659 78 17822003173557904018", "12032990 46 18059866030290322422", "12138202 97 17969488334691947189", "124424 183 18267854013175778470", "12716758 59 18041835087297706337", "12932741 1 18337659867429589837", "12932764 1 17530680978887350784", "15219456 202 18412538846800906193", "16945 1 17561078099161039292", "17844478 74 18341898501839518553", "18534176 82 18261103029035190189", "19026448 4 18187079538540387004", "19026448 5 17240765052011248756", "20201158 50 18343303639171782555", "20281407 28 18334582368890856963", "20715346 28 18341035402455017136", "21061003 4 18131636689989151257", "2748010 2 17701522129733842636", "29004967 10 18060140916227895392", "5084963 1 18335704961366848433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21828, 10, -2 }, { 551, 10, -2 }, { 126, 10, -2 }, { 108, 10, -2 }, { 17, 10, -1 }, { 2, 10, -2 }, { 17, 10, -2 }, { 156, 10, -2 }, { -29, 10, -2 }, { -47, 10, -2 }, { -11, 10, -2 }, { -48, 10, -2 }, { -12, 10, -2 }, { 95, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 439521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 6, 2, 5, 7, 3, 4 } } } } }, 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 0.16", "11 0.36", "16 0.15", "17 0.15", "18 0.15", "2 -0.62", "3 -0.56", "4 0.34", "5 0.17", "7 -0.15", "8 -0.15", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 6 hydrophobe", "6 2 5 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 } } }