PC-Compounds ::= { { id { id cid 439230 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 5, 20, 9, 21, 10, 22, 10, 6, 7, 8, 9, 11, 12, 10, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 8, parity counterclockwise, 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 }, conformers { { x { { 4714, 10, -4 }, { -28555, 10, -4 }, { 15945, 10, -4 }, { 24338, 10, -4 }, { -176, 10, -3 }, { -11477, 10, -4 }, { 9216, 10, -4 }, { -926, 10, -3 }, { -20466, 10, -4 }, { 17304, 10, -4 }, { -5952, 10, -4 }, { -17816, 10, -4 }, { 16414, 10, -4 }, { 4858, 10, -4 }, { -13866, 10, -4 }, { -2492, 10, -4 }, { -17073, 10, -4 }, { -14606, 10, -4 }, { -27108, 10, -4 }, { 1083, 10, -3 }, { -34016, 10, -4 }, { 21224, 10, -4 } }, y { { 179, 10, -2 }, { -16147, 10, -4 }, { -19106, 10, -4 }, { -3943, 10, -4 }, { 10427, 10, -4 }, { 523, 10, -4 }, { 368, 10, -3 }, { 20581, 10, -4 }, { -7332, 10, -4 }, { -6582, 10, -4 }, { -643, 10, -3 }, { 6037, 10, -4 }, { 11075, 10, -4 }, { -1131, 10, -4 }, { 15916, 10, -4 }, { 28445, 10, -4 }, { 2564, 10, -3 }, { -13399, 10, -4 }, { -829, 10, -4 }, { 24217, 10, -4 }, { -10699, 10, -4 }, { -25662, 10, -4 } }, z { { 9939, 10, -4 }, { 4509, 10, -4 }, { -6251, 10, -4 }, { 8434, 10, -4 }, { -453, 10, -4 }, { 6274, 10, -4 }, { -8848, 10, -4 }, { -9175, 10, -4 }, { -3197, 10, -4 }, { -1232, 10, -4 }, { 12732, 10, -4 }, { 13367, 10, -4 }, { -12589, 10, -4 }, { -17688, 10, -4 }, { -17937, 10, -4 }, { -1272, 10, -3 }, { -3388, 10, -4 }, { -10151, 10, -4 }, { -8952, 10, -4 }, { 5786, 10, -4 }, { 1043, 10, -3 }, { -1214, 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 "0006B3BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 167355, 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 { 35582, 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 { "12138202 97 17972863775001389916", "12423570 1 10921397291598664253", "12716758 59 17977091362707973064", "18185500 45 18341060704091533615", "20653091 64 18121515788703356905", "21040471 1 17540534617559494260", "21061003 4 17917421038778433288", "23552423 10 18115037289935505966", "23552449 11 18128256877339703995", "29004967 10 18272085006701841482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18232, 10, -2 }, { 309, 10, -2 }, { 208, 10, -2 }, { 1, 10, 0 }, { 33, 10, -2 }, { 33, 10, -2 }, { -3, 10, -2 }, { -209, 10, -2 }, { -28, 10, -2 }, { 64, 10, -2 }, { 21, 10, -2 }, { -15, 10, -2 }, { 23, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 342565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1138, 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, 24, 18, 30, 31, 25, 23, 6, 37, 8, 19, 36, 34, 10, 13, 27, 32, 2, 22, 33, 9, 17, 11, 14, 5, 12, 15, 29, 35, 28, 4, 16, 20, 21, 26, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "10 0.66", "2 -0.68", "20 0.4", "21 0.4", "22 0.5", "3 -0.65", "4 -0.57", "5 0.28", "7 0.06", "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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }