PC-Compounds ::= { { id { id cid 68067 }, 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 { n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 5, 19, 20, 6, 21, 22, 4, 5, 6, 7, 8, 9, 10, 11, 13, 12, 14, 11, 15, 12, 16, 17, 18 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, 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 }, conformers { { x { { 13313, 10, -4 }, { -13308, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 12251, 10, -4 }, { -12249, 10, -4 }, { 12248, 10, -4 }, { -12253, 10, -4 }, { 24327, 10, -4 }, { -24326, 10, -4 }, { 24326, 10, -4 }, { -24328, 10, -4 }, { 12487, 10, -4 }, { -12494, 10, -4 }, { 33849, 10, -4 }, { -33846, 10, -4 }, { 33729, 10, -4 }, { -33733, 10, -4 }, { 6811, 10, -4 }, { 22542, 10, -4 }, { -22536, 10, -4 }, { -6804, 10, -4 } }, y { { -23392, 10, -4 }, { -23394, 10, -4 }, { -2397, 10, -4 }, { 11755, 10, -4 }, { -9265, 10, -4 }, { -9266, 10, -4 }, { 18623, 10, -4 }, { 18622, 10, -4 }, { -2278, 10, -4 }, { -2282, 10, -4 }, { 11639, 10, -4 }, { 11635, 10, -4 }, { 29501, 10, -4 }, { 295, 10, -2 }, { -7531, 10, -4 }, { -7536, 10, -4 }, { 17075, 10, -4 }, { 17068, 10, -4 }, { -2854, 10, -3 }, { -27447, 10, -4 }, { -27452, 10, -4 }, { -28541, 10, -4 } }, z { { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 5809, 10, -4 }, { -1041, 10, -4 }, { 1039, 10, -4 }, { -5808, 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 "000109E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 661986, 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 { 30489, 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 { "10967382 1 18410856555418785733", "11206711 2 18193559105985195484", "12423570 1 12533697584810578234", "12524768 44 18409168770726151039", "13380535 76 18410848867353505346", "16945 1 18410575088958267076", "193761 8 18410573989446652294", "21040471 1 18410573963782382532", "21501502 16 18410572894240359429", "2334 1 17978229692250053380", "23463225 33 18334570210138914376", "23552423 10 18335141994280985260", "23559900 14 18271255946098881508", "241688 4 15961179468107508313", "2748010 2 18050567635972782469", "2897 32 18409449158991772316", "5084963 1 18202846551850751369", "5255222 1 18410852165888693989", "528886 8 18339356495348864008", "63268167 104 18267305326640234585", "66348 1 18410857616207032173", "7364860 26 18271241604411853706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 341, 10, -2 }, { 243, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 73, 10, -2 }, { 0, 10, 0 }, { -42, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 523051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1256, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.9", "20 0.4", "21 0.4", "22 0.4", "5 0.1", "6 0.1", "7 -0.15", "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 { 0, 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "6 3 4 5 7 9 11 rings", "6 3 4 6 8 10 12 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 } } }