PC-Compound ::= { id { id cid 34043 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 11 }, aid2 { 4, 8, 7, 9, 8, 5, 7, 12, 6, 13, 14, 8, 15, 16, 17, 18, 10, 19, 20, 11, 21 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 7, 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, 19, 20, 21 }, conformers { { x { { -12034, 10, -4 }, { 14785, 10, -4 }, { -31639, 10, -4 }, { -859, 10, -3 }, { -2061, 10, -3 }, { -32031, 10, -4 }, { 4186, 10, -4 }, { -25659, 10, -4 }, { 2709, 10, -3 }, { 37836, 10, -4 }, { 46666, 10, -4 }, { -7122, 10, -4 }, { -21473, 10, -4 }, { -20258, 10, -4 }, { -35328, 10, -4 }, { -40402, 10, -4 }, { 3078, 10, -4 }, { 6506, 10, -4 }, { 29566, 10, -4 }, { 26048, 10, -4 }, { 54498, 10, -4 } }, y { { -6777, 10, -4 }, { 2454, 10, -4 }, { -18376, 10, -4 }, { 659, 10, -3 }, { 14871, 10, -4 }, { 5298, 10, -4 }, { 1086, 10, -3 }, { -7963, 10, -4 }, { 5962, 10, -4 }, { -2851, 10, -4 }, { -10069, 10, -4 }, { 6486, 10, -4 }, { 24165, 10, -4 }, { 17453, 10, -4 }, { 5461, 10, -4 }, { 7232, 10, -4 }, { 9857, 10, -4 }, { 21291, 10, -4 }, { 16357, 10, -4 }, { 5135, 10, -4 }, { -16473, 10, -4 } }, z { { -93, 10, -4 }, { -1296, 10, -4 }, { 2662, 10, -4 }, { -3993, 10, -4 }, { -44, 10, -4 }, { -2485, 10, -4 }, { 2981, 10, -4 }, { 439, 10, -4 }, { 4912, 10, -4 }, { 332, 10, -4 }, { -3415, 10, -4 }, { -14864, 10, -4 }, { -5742, 10, -4 }, { 10615, 10, -4 }, { -12912, 10, -4 }, { 426, 10, -3 }, { 13846, 10, -4 }, { 539, 10, -4 }, { 2467, 10, -4 }, { 15792, 10, -4 }, { -6739, 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 "000084FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 123141, 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 { "12032990 46 18413109476414003648", "124424 183 17846211124955478744", "12932764 1 17385994053661018920", "13296908 3 18341889714658177880", "14251710 61 18411423938068840786", "14252887 29 16917071019596775646", "14325111 11 18411134749362365568", "14577589 140 18131064926783768733", "177051 138 18411418444784225870", "17834074 16 18341896260262417430", "18186145 218 17530678831735979660", "19107657 162 18343582932605728814", "19422 9 18335426785273187260", "1986462 14 18335702719641677468", "20201158 50 18272652312000150774", "20279233 1 17775006764936052196", "20281407 28 18411138039254417520", "20645464 45 17917717876853180941", "20645477 70 17560794391075609364", "21061003 4 17561083626488693401", "21119208 17 17676487220399942020", "22485316 2 18335979796925304762", "23402539 116 18131061611839649613", "23403322 49 18412263904859862254", "23559900 14 18412537705078135744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 8, 10, 0 }, { 147, 10, -2 }, { 66, 10, -2 }, { 792, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { 287, 10, -2 }, { 39, 10, -2 }, { -106, 10, -2 }, { -1, 10, -1 }, { 8, 10, -2 }, { -3, 10, -2 }, { 44, 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 { 412087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1254, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 6, 11, 18, 16, 3, 13, 12, 7, 2, 17, 14, 10, 9, 15, 4, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 -0.43", "10 -0.2", "11 -0.18", "2 -0.56", "21 0.18", "3 -0.57", "4 0.28", "6 0.06", "7 0.28", "8 0.66", "9 0.48" } }, { 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 { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 1 4 5 6 8 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 } }