PC-Compounds ::= { { id { id cid 7118 }, 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 }, element { o, o, o, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 11, 7, 12, 10, 24, 6, 8, 10, 6, 7, 13, 9, 9, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -14729, 10, -4 }, { -23697, 10, -4 }, { 37574, 10, -4 }, { 16662, 10, -4 }, { -5971, 10, -4 }, { 7597, 10, -4 }, { -10471, 10, -4 }, { 1216, 10, -3 }, { -1406, 10, -4 }, { 31166, 10, -4 }, { -17185, 10, -4 }, { -317, 10, -2 }, { 11054, 10, -4 }, { 19126, 10, -4 }, { -4841, 10, -4 }, { 3597, 10, -3 }, { 32631, 10, -4 }, { -7949, 10, -4 }, { -21406, 10, -4 }, { -24408, 10, -4 }, { -28139, 10, -4 }, { -31595, 10, -4 }, { -41983, 10, -4 }, { 4697, 10, -3 } }, y { { 16459, 10, -4 }, { -8167, 10, -4 }, { 4644, 10, -4 }, { -2209, 10, -4 }, { 6231, 10, -4 }, { 8192, 10, -4 }, { -613, 10, -3 }, { -14569, 10, -4 }, { -16529, 10, -4 }, { -111, 10, -4 }, { 25201, 10, -4 }, { -13011, 10, -4 }, { 1785, 10, -3 }, { -22743, 10, -4 }, { -26181, 10, -4 }, { -9451, 10, -4 }, { 72, 10, -2 }, { 30233, 10, -4 }, { 19672, 10, -4 }, { 32767, 10, -4 }, { -22817, 10, -4 }, { -5949, 10, -4 }, { -14047, 10, -4 }, { 5888, 10, -4 } }, z { { -4394, 10, -4 }, { 4851, 10, -4 }, { 6153, 10, -4 }, { -2864, 10, -4 }, { -2338, 10, -4 }, { -4922, 10, -4 }, { 2304, 10, -4 }, { 1779, 10, -4 }, { 4363, 10, -4 }, { -5622, 10, -4 }, { 6605, 10, -4 }, { -5916, 10, -4 }, { -853, 10, -3 }, { 344, 10, -3 }, { 7987, 10, -4 }, { -874, 10, -3 }, { -13649, 10, -4 }, { 9639, 10, -4 }, { 15056, 10, -4 }, { 342, 10, -3 }, { -9229, 10, -4 }, { -14278, 10, -4 }, { -2345, 10, -4 }, { 3977, 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 "00001BCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 4957, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25376, 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 { "11206711 2 18334299764063239781", "12423570 1 11280019476086964668", "13380535 21 18122359990194988478", "14325111 11 18408887300534933710", "14614273 12 18041835112967225269", "14897335 6 18192144902246202381", "15310529 11 15051466993586207830", "15490181 7 17684087980947432101", "16945 1 18335996353597235742", "193761 8 18120655725586660587", "20510252 161 18413672426489017456", "20525323 117 18409449163323688819", "21040471 1 18047197353766282844", "21501502 16 18264489481883346666", "23402539 116 18340194288976299566", "23402655 69 18263062372315821247", "23552423 10 18042691598123754670", "2748010 2 18191313675687326102", "353137 74 18260542308190803255", "5084963 1 18272098209679261666", "6333449 129 18340205198082344420", "68250623 7 18194967339878415119", "81228 2 18336841830788989649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 46, 10, -1 }, { 211, 10, -2 }, { 8, 10, -1 }, { 223, 10, -2 }, { 93, 10, -2 }, { -1, 10, -2 }, { -21, 10, -2 }, { -13, 10, -2 }, { -161, 10, -2 }, { 33, 10, -2 }, { -2, 10, -2 }, { 4, 10, -2 }, { -28, 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 { 468331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1344, 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, 7, 5, 9, 3, 4, 6, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.42", "11 0.28", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "2 -0.36", "24 0.4", "3 -0.68", "4 -0.14", "5 0.08", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 } } }