PC-Compounds ::= { { id { id cid 130801 }, 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 }, element { c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 2, 3, 9, 4, 11, 5, 7, 6, 8, 12, 18, 19, 10, 14, 8, 20, 21, 12, 22, 13, 15, 13, 23, 24, 25, 16, 26, 17, 27, 17, 28, 29 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, 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, 25, 26, 27, 28, 29 }, conformers { { x { { -20718, 10, -4 }, { -6785, 10, -4 }, { -2655, 10, -3 }, { 1529, 10, -4 }, { -41476, 10, -4 }, { 15845, 10, -4 }, { -1882, 10, -3 }, { -4926, 10, -4 }, { -3153, 10, -3 }, { 21351, 10, -4 }, { -911, 10, -4 }, { -43237, 10, -4 }, { 12911, 10, -4 }, { 25101, 10, -4 }, { 35273, 10, -4 }, { 38927, 10, -4 }, { 44015, 10, -4 }, { -45808, 10, -4 }, { -45801, 10, -4 }, { -23304, 10, -4 }, { 898, 10, -4 }, { -30238, 10, -4 }, { -7008, 10, -4 }, { -52897, 10, -4 }, { 17001, 10, -4 }, { 21728, 10, -4 }, { 39465, 10, -4 }, { 45665, 10, -4 }, { 54746, 10, -4 } }, y { { -4256, 10, -4 }, { -5945, 10, -4 }, { 8482, 10, -4 }, { 5622, 10, -4 }, { 7401, 10, -4 }, { 3977, 10, -4 }, { 19859, 10, -4 }, { 18354, 10, -4 }, { -14092, 10, -4 }, { -9104, 10, -4 }, { -18683, 10, -4 }, { -7541, 10, -4 }, { -20219, 10, -4 }, { 14724, 10, -4 }, { -11035, 10, -4 }, { 12674, 10, -4 }, { -216, 10, -4 }, { 1186, 10, -3 }, { 11846, 10, -4 }, { 29733, 10, -4 }, { 27538, 10, -4 }, { -24786, 10, -4 }, { -27689, 10, -4 }, { -12391, 10, -4 }, { -30306, 10, -4 }, { 25055, 10, -4 }, { -21082, 10, -4 }, { 21191, 10, -4 }, { -1866, 10, -4 } }, z { { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -6, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 5, 10, -4 }, { 8992, 10, -4 }, { -9014, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 12, 10, -4 }, { -4, 10, -4 }, { 1, 10, -3 }, { -7, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 8, 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 "0001FEF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 593118, 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 { 20427, 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 { "10062212 137 18411128143512870699", "10608611 8 18337669715636657781", "10616163 171 18412265030056839343", "10967382 1 18410574011026795430", "11132069 177 18411976970599579057", "11471102 20 18410570682363805174", "11806522 49 18338795727660971615", "12403259 226 18410286978742634148", "13140716 1 18050287269102831266", "13221675 6 18412261726947277430", "13380535 76 18409731768135527538", "13862211 1 18410850005810307439", "14178342 30 18051683348665592384", "15196674 1 18410573985151457637", "15309172 13 18341339945774849675", "15442244 35 18122343471856458034", "15536298 74 18342458127746572678", "16945 1 18122626050370497895", "17492 89 18337670810964835203", "17802600 8 18411132528763975320", "18186145 218 18409730629916115436", "19591789 44 18339923834743388215", "200 152 18202557385130841581", "20510252 161 18272090478485220480", "20645477 70 18342174432087550287", "21267235 1 18410583885083080727", "21501502 16 18266177231920415313", "221490 88 18338243669665770882", "2334 1 18410573985156842820", "23366157 5 17969791761352632450", "23402539 116 18341604949425223870", "23402655 69 18341891874768193573", "23463225 33 18408603651745660484", "23559900 14 18268706117734626762", "2748010 2 18410575088968608845", "2871803 45 18408317774643853311", "3312278 4 18411700972101822641", "335352 9 18122626058944582686", "34934 24 18410286983216533799", "350125 39 18410012126769024228", "43471831 8 18334572400140212506", "474 4 17241616202976763524", "4990 188 18060429001623446582", "5104073 3 18410575067488491960", "537710 114 18410298050709263980", "58051976 378 18341328907571554108", "69090 78 18343579672377450046", "7364860 26 18269838606021185222", "77779 3 18411702079791869765", "8809292 202 18260553346225313643", "9709674 26 18411143515053363934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34985, 10, -2 }, { 788, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 22, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 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 "2012.01.18" }, value fval { 805945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1653, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 0.03", "11 -0.15", "12 -0.29", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.14", "5 0.28", "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 { 2, 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 { "4", "5 1 3 5 9 12 rings", "6 1 2 3 4 7 8 rings", "6 2 4 6 10 11 13 rings", "6 6 10 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }