PC-Compounds ::= { { id { id cid 5816 }, 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, n, c, c, c, c, c, c, c, c, c, h, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 5, 21, 10, 25, 12, 26, 7, 13, 19, 6, 7, 14, 8, 9, 15, 16, 10, 17, 11, 18, 12, 12, 20, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 14, 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, 23, 24, 25, 26 }, conformers { { x { { 17394, 10, -4 }, { -22941, 10, -4 }, { -36584, 10, -4 }, { 26359, 10, -4 }, { 16787, 10, -4 }, { 2684, 10, -4 }, { 26376, 10, -4 }, { -3658, 10, -4 }, { -4164, 10, -4 }, { -16849, 10, -4 }, { -17353, 10, -4 }, { -23696, 10, -4 }, { 35645, 10, -4 }, { 2021, 10, -3 }, { 23808, 10, -4 }, { 36478, 10, -4 }, { 1501, 10, -4 }, { 64, 10, -3 }, { 29013, 10, -4 }, { -22571, 10, -4 }, { 26646, 10, -4 }, { 32862, 10, -4 }, { 45925, 10, -4 }, { 35401, 10, -4 }, { -32008, 10, -4 }, { -3969, 10, -3 } }, y { { -21169, 10, -4 }, { 10781, 10, -4 }, { 5842, 10, -4 }, { 10243, 10, -4 }, { -11447, 10, -4 }, { -6866, 10, -4 }, { 193, 10, -4 }, { -99, 10, -4 }, { -9343, 10, -4 }, { 4191, 10, -4 }, { -5053, 10, -4 }, { 1713, 10, -4 }, { 21013, 10, -4 }, { -16511, 10, -4 }, { 4742, 10, -4 }, { -3931, 10, -4 }, { 1801, 10, -4 }, { -14598, 10, -4 }, { 5888, 10, -4 }, { -705, 10, -3 }, { -24067, 10, -4 }, { 26124, 10, -4 }, { 17346, 10, -4 }, { 28441, 10, -4 }, { 12997, 10, -4 }, { 3259, 10, -4 } }, z { { -10894, 10, -4 }, { -17979, 10, -4 }, { 5722, 10, -4 }, { 703, 10, -3 }, { -373, 10, -4 }, { 1208, 10, -4 }, { -3576, 10, -4 }, { -9212, 10, -4 }, { 13105, 10, -4 }, { -7732, 10, -4 }, { 14585, 10, -4 }, { 4166, 10, -4 }, { 395, 10, -3 }, { 8741, 10, -4 }, { -13225, 10, -4 }, { -4831, 10, -4 }, { -18589, 10, -4 }, { 21315, 10, -4 }, { 15858, 10, -4 }, { 23907, 10, -4 }, { -11652, 10, -4 }, { -5325, 10, -4 }, { 3078, 10, -4 }, { 11985, 10, -4 }, { -15231, 10, -4 }, { 1457, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000016B800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 266917, 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 { 35527, 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 { "10857977 72 17313114054905493339", "11031198 65 18202009840919201376", "11543360 7 18129647644006866541", "12251169 10 16660921183828107636", "12932764 1 18187649054966398251", "15310529 11 17703512099645773187", "15775835 57 17632581586520236304", "16945 1 18197209261256581695", "17846911 113 17385720305451559217", "19786989 88 18342170064052789574", "20645464 45 18113899355450983850", "20645476 183 16917350320586662269", "20871999 31 14548729672814919117", "21040471 1 16661493874593315495", "21524375 3 18267576000290842090", "21639500 275 18201430394144173552", "21947302 44 18410011009728900232", "23211744 41 18187359922078673690", "23419403 2 11160140466619490399", "23552423 10 16056329297288613799", "25610 171 17240777189024630313", "27216 239 17903914805621163448", "2748010 2 16589708925406372211", "369184 2 18040432187601303059", "4072396 5 15791725292241936153", "5084963 1 17532952514197015407", "77492 1 16845292709274023050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24494, 10, -2 }, { 522, 10, -2 }, { 164, 10, -2 }, { 138, 10, -2 }, { 132, 10, -2 }, { 2, 10, -2 }, { -13, 10, -2 }, { 291, 10, -2 }, { 87, 10, -2 }, { 131, 10, -2 }, { -18, 10, -2 }, { -51, 10, -2 }, { -4, 10, -2 }, { 123, 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 { 501152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1426, 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 { 3, 10, 12, 2, 6, 9, 11, 13, 7, 4, 8, 5, 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 { "20", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "13 0.27", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.15", "21 0.4", "25 0.45", "26 0.45", "3 -0.53", "4 -0.9", "5 0.42", "6 -0.14", "7 0.27", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 10 } } }