PC-Compounds ::= { { id { id cid 6604869 }, 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 }, element { p, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12 }, aid2 { 2, 3, 4, 8, 23, 24, 13, 25, 13, 11, 21, 22, 9, 14, 15, 10, 12, 11, 16, 13, 17, 18, 19, 20 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 10, below 17, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 8, lbottom 12, right 10, rtop 16, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { 25741, 10, -4 }, { 40346, 10, -4 }, { 17992, 10, -4 }, { 25499, 10, -4 }, { -34173, 10, -4 }, { -17627, 10, -4 }, { -29808, 10, -4 }, { 18087, 10, -4 }, { 3745, 10, -4 }, { -6424, 10, -4 }, { -20932, 10, -4 }, { 1245, 10, -4 }, { -2369, 10, -3 }, { 1874, 10, -3 }, { 23381, 10, -4 }, { -3924, 10, -4 }, { -23538, 10, -4 }, { -8044, 10, -4 }, { 9247, 10, -4 }, { 1013, 10, -4 }, { -27598, 10, -4 }, { -28365, 10, -4 }, { 46753, 10, -4 }, { 20164, 10, -4 }, { -36024, 10, -4 } }, y { { 3742, 10, -4 }, { 1492, 10, -4 }, { 12577, 10, -4 }, { 9038, 10, -4 }, { 8912, 10, -4 }, { 17747, 10, -4 }, { -9682, 10, -4 }, { -12439, 10, -4 }, { -11228, 10, -4 }, { -8089, 10, -4 }, { -6468, 10, -4 }, { -13533, 10, -4 }, { 7932, 10, -4 }, { -15618, 10, -4 }, { -19935, 10, -4 }, { -6278, 10, -4 }, { -13047, 10, -4 }, { -9101, 10, -4 }, { -916, 10, -3 }, { -24282, 10, -4 }, { -386, 10, -3 }, { -19349, 10, -4 }, { 8919, 10, -4 }, { 22102, 10, -4 }, { 18231, 10, -4 } }, z { { 285, 10, -4 }, { 6715, 10, -4 }, { 11312, 10, -4 }, { -13656, 10, -4 }, { -10307, 10, -4 }, { 2421, 10, -4 }, { 13525, 10, -4 }, { 2078, 10, -4 }, { -2216, 10, -4 }, { 6052, 10, -4 }, { 2354, 10, -4 }, { -16879, 10, -4 }, { -1685, 10, -4 }, { 12545, 10, -4 }, { -3893, 10, -4 }, { 16506, 10, -4 }, { -5998, 10, -4 }, { -20548, 10, -4 }, { -22928, 10, -4 }, { -18956, 10, -4 }, { 21595, 10, -4 }, { 16414, 10, -4 }, { 6721, 10, -4 }, { 12182, 10, -4 }, { -12751, 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 "0064C84500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -14364, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50841, 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 { "12162725 195 18040718081999017430", "124424 183 18336539426668767282", "12897270 3 17988637480656518205", "12932764 1 18343588472654793066", "13296909 8 17458060482462297831", "13839132 238 18262246508116516143", "14128692 85 9583227366704904906", "15775835 57 18130780161835780772", "16945 1 18343024414610170554", "19973954 147 18335711481222051819", "20711983 171 18040722484556767356", "21028194 46 18413111683979896498", "230 275 18409172082293687910", "23211744 41 18340778069616363539", "23402539 116 18335410301463271735", "23419403 2 16541246734751791074", "23557571 272 18338817670759767087", "305870 269 18334568010862919066", "81228 2 17483671582770511326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23706, 10, -2 }, { 558, 10, -2 }, { 159, 10, -2 }, { 128, 10, -2 }, { 85, 10, -2 }, { 14, 10, -2 }, { -28, 10, -2 }, { 17, 10, -1 }, { 47, 10, -2 }, { -19, 10, -2 }, { -14, 10, -2 }, { -13, 10, -2 }, { -18, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 443363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1489, 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 "2012.02.08" }, value ivec { 1, 33, 32, 9, 27, 12, 14, 17, 16, 18, 20, 25, 24, 13, 10, 22, 15, 8, 31, 5, 28, 3, 2, 19, 30, 11, 26, 21, 6, 7, 4, 29, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 1.24", "10 -0.29", "11 0.47", "12 0.14", "13 0.66", "16 0.15", "2 -0.77", "21 0.36", "22 0.36", "23 0.5", "24 0.5", "25 0.5", "3 -0.77", "4 -0.7", "5 -0.65", "6 -0.57", "7 -0.99", "8 0.14", "9 -0.28" } }, { 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 { 4, 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 { "10", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 5 6 13 anion", "4 1 2 3 4 anion" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }