PC-Compounds ::= { { id { id cid 638309 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 5, 8, 9, 10, 10, 5, 6, 10, 7, 8, 11, 9, 12, 13, 14, 15, 19, 17, 20, 16, 21, 18, 22, 16, 23, 24, 18, 25, 26 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6256, 10, -4 }, { -16048, 10, -4 }, { 3769, 10, -4 }, { 5154, 10, -4 }, { -1859, 10, -4 }, { 18856, 10, -4 }, { -16153, 10, -4 }, { 19008, 10, -4 }, { -23123, 10, -4 }, { -1864, 10, -4 }, { 31159, 10, -4 }, { -23246, 10, -4 }, { 3065, 10, -3 }, { -37022, 10, -4 }, { 43017, 10, -4 }, { 4274, 10, -3 }, { -37225, 10, -4 }, { -44069, 10, -4 }, { 31572, 10, -4 }, { -1814, 10, -3 }, { 30368, 10, -4 }, { -42332, 10, -4 }, { 52579, 10, -4 }, { 52103, 10, -4 }, { -4284, 10, -3 }, { -54932, 10, -4 } }, y { { 15429, 10, -4 }, { -18785, 10, -4 }, { -30683, 10, -4 }, { -7155, 10, -4 }, { 4635, 10, -4 }, { -3505, 10, -4 }, { 5851, 10, -4 }, { 1047, 10, -3 }, { -6333, 10, -4 }, { -19801, 10, -4 }, { -10319, 10, -4 }, { 1782, 10, -3 }, { 18136, 10, -4 }, { -6772, 10, -4 }, { -2845, 10, -4 }, { 11121, 10, -4 }, { 17478, 10, -4 }, { 5258, 10, -4 }, { -21169, 10, -4 }, { 27407, 10, -4 }, { 28968, 10, -4 }, { -16235, 10, -4 }, { -8015, 10, -4 }, { 16647, 10, -4 }, { 26782, 10, -4 }, { 5167, 10, -4 } }, z { { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { 6, 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 "0009BD6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504085, 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 { 30677, 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 { "10411042 1 16969423501017737350", "10608611 8 18340766056677005328", "10616163 171 18411139177146899007", "10967382 1 18410575041755623460", "11132069 177 18410851066429547504", "11471102 20 18410852122959749916", "12173636 292 18411133683841159468", "12592029 89 18336267842648480667", "12644460 14 18117283553615436019", "13140716 1 18410008810552800368", "13380535 76 18409449167893138115", "13583140 156 16878212143360353497", "138480 1 17618222806396314019", "14178342 30 17977367650065596208", "15042514 8 18193279826017036187", "15196674 1 18410855464465333605", "15309172 13 18410864269327632243", "15442244 35 18410008798021222130", "15536298 74 18342458123472652404", "16945 1 18194683661688560777", "18186145 218 18271534112890632884", "19591789 44 18410575063209770206", "200 152 18131343112417099045", "20510252 161 18343587360426990921", "20645477 56 18338514256921452792", "20645477 70 18271243820182579134", "21267235 1 18410582785555472786", "21501502 16 18266455589225622686", "21524375 3 18412262835143798295", "2334 1 18410856598389629152", "23366157 5 17898014533794285426", "23402539 116 18343293790616542365", "23402655 69 18343581832624752172", "23463225 33 18335419028393341618", "23559900 14 18272933817711330954", "25 1 18337951195029375711", "2748010 2 18410017649474046046", "3004659 81 18262248703900268414", "3091708 16 9193814394326514683", "335352 9 18194402195248985662", "34934 24 18338229466588231016", "350125 39 18337677524193247921", "4214541 1 18410575080373750144", "43471831 8 18335417920123429115", "474229 33 18410575128188083147", "495365 180 17346306138153541800", "4990 188 18059863839656444228", "5104073 3 18410293622581937561", "54173680 148 18048880985194212123", "58051976 378 18341328881986574525", "6138700 20 18194969535477440342", "633830 44 18272090457026052453", "69090 78 18412823616048979894", "7364860 26 18196935461476249151", "77779 3 18410576188533276332", "81228 2 17833252500080320091", "9709674 26 18341337768210833782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 795, 10, -2 }, { 236, 10, -2 }, { 6, 10, -1 }, { 34, 10, -2 }, { 99, 10, -2 }, { 0, 10, 0 }, { -276, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 813311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1821, 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 { "25", "1 -0.28", "10 0.81", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 -0.09", "5 0.09", "7 0.05", "8 0.14", "9 0.08" } }, { 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 { 0, 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 { "6", "1 1 acceptor", "1 3 acceptor", "5 1 4 5 6 8 rings", "6 2 4 5 7 9 10 rings", "6 6 8 11 13 15 16 rings", "6 7 9 12 14 17 18 rings" } } }, count { heavy-atom 18, 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 } } }