PC-Compounds ::= { { id { id cid 43190300 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16 }, aid2 { 15, 9, 5, 6, 19, 8, 9, 22, 7, 9, 17, 10, 11, 18, 8, 12, 13, 14, 20, 21, 23, 24, 25, 15, 26, 16, 27, 28, 29, 30, 16, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 9, below 17, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 10, bottom 11, below 18, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -40897, 10, -4 }, { 18608, 10, -4 }, { 14434, 10, -4 }, { -4163, 10, -4 }, { 5478, 10, -4 }, { 27407, 10, -4 }, { -8998, 10, -4 }, { -14145, 10, -4 }, { 7972, 10, -4 }, { 38248, 10, -4 }, { 26193, 10, -4 }, { -17092, 10, -4 }, { -27293, 10, -4 }, { 40222, 10, -4 }, { -3046, 10, -3 }, { -35512, 10, -4 }, { 6568, 10, -4 }, { 3074, 10, -3 }, { 10411, 10, -4 }, { 47795, 10, -4 }, { 3582, 10, -3 }, { -56, 10, -2 }, { 22877, 10, -4 }, { 19253, 10, -4 }, { 35928, 10, -4 }, { -13117, 10, -4 }, { -31158, 10, -4 }, { 31259, 10, -4 }, { 42656, 10, -4 }, { 48465, 10, -4 }, { -45926, 10, -4 } }, y { { -23513, 10, -4 }, { 21833, 10, -4 }, { -5941, 10, -4 }, { 21856, 10, -4 }, { 1002, 10, -4 }, { -8311, 10, -4 }, { -318, 10, -4 }, { 12249, 10, -4 }, { 16095, 10, -4 }, { -11025, 10, -4 }, { -20161, 10, -4 }, { -11517, 10, -4 }, { 14196, 10, -4 }, { 454, 10, -4 }, { -9822, 10, -4 }, { 2924, 10, -4 }, { -1588, 10, -4 }, { 391, 10, -4 }, { -14877, 10, -4 }, { -12946, 10, -4 }, { -20117, 10, -4 }, { 31716, 10, -4 }, { -29226, 10, -4 }, { -18282, 10, -4 }, { -2239, 10, -3 }, { -21302, 10, -4 }, { 24027, 10, -4 }, { 2164, 10, -4 }, { 9732, 10, -4 }, { -1822, 10, -4 }, { 4137, 10, -4 } }, z { { -2239, 10, -4 }, { 6542, 10, -4 }, { -2741, 10, -4 }, { 767, 10, -4 }, { 6367, 10, -4 }, { 3465, 10, -4 }, { 2671, 10, -4 }, { -454, 10, -4 }, { 4741, 10, -4 }, { -7085, 10, -4 }, { 13036, 10, -4 }, { 2222, 10, -4 }, { -4173, 10, -4 }, { -16905, 10, -4 }, { -152, 10, -3 }, { -4694, 10, -4 }, { 16951, 10, -4 }, { 924, 10, -3 }, { -5567, 10, -4 }, { -2032, 10, -4 }, { -12735, 10, -4 }, { -1067, 10, -4 }, { 7837, 10, -4 }, { 2128, 10, -3 }, { 17555, 10, -4 }, { 4723, 10, -4 }, { -66, 10, -2 }, { -22946, 10, -4 }, { -11631, 10, -4 }, { -23739, 10, -4 }, { -759, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0293081C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 309299, 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 { 35609, 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 { "10465860 71 18271254837148025236", "11543360 7 16950003646878412951", "11578080 2 17461407327375486252", "12032990 46 18341895216405717411", "12553582 1 18411135857411615763", "12707595 3 18273211993399018158", "12892183 10 10663519475550847294", "13140716 1 18341040857374583313", "13296908 3 18272364278392049250", "13760787 19 18187650150140724351", "14790565 3 17907305351504944937", "14911166 2 18338789001858276261", "15219456 202 18341323496081819417", "15375462 189 18334583399371700450", "15415430 112 18410580560783506182", "15536298 74 18271803579001627569", "16945 1 18268986484435565433", "17804303 29 18341895186620475725", "1813 80 14189309132075261024", "18915474 69 18336551534218725382", "200 152 18114185194631704546", "20281475 54 18410293575395435683", "20645477 70 18198895002167353911", "20671657 53 18272376368946546512", "20871999 31 18408608054303618335", "21501502 16 18411417341046469001", "221490 88 18338800138159828923", "22182313 1 18267005314895897677", "2334 1 18338789139128268625", "23382010 3 17531253889149298562", "23557571 272 17914608363949918490", "23559900 14 18197490732719059706", "2748010 2 18339065090719170105", "3082319 5 17894917282737446134", "57096353 35 18113625590178323318", "5902787 121 18411971447298140194", "67856867 119 18187080638421312346", "7364860 26 18128531755094102584", "81228 2 17628075590285355712", "84936 31 16988266686364888736", "8809292 202 18408603660757861227", "9709674 26 18193551392683068795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31531, 10, -2 }, { 736, 10, -2 }, { 241, 10, -2 }, { 104, 10, -2 }, { 83, 10, -2 }, { 15, 10, -2 }, { -17, 10, -2 }, { -39, 10, -1 }, { -252, 10, -2 }, { -75, 10, -2 }, { 42, 10, -2 }, { 113, 10, -2 }, { -16, 10, -2 }, { -21, 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 { 653767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 183, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 21, 23, 19, 15, 13, 17, 16, 12, 7, 18, 14, 22, 6, 4, 20, 5, 9, 2, 11, 10, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "12 -0.15", "13 -0.15", "15 0.18", "16 -0.15", "19 0.36", "2 -0.57", "22 0.37", "26 0.15", "27 0.15", "3 -0.9", "31 0.15", "4 -0.55", "5 0.47", "6 0.27", "7 -0.14", "8 0.12", "9 0.57" } }, { 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 { 34, 10, -1 } }, { 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 { "7", "1 14 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 5 7 8 9 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }