PC-Compounds ::= { { id { id cid 253688 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13 }, aid2 { 7, 8, 6, 13, 9, 18, 19, 6, 8, 11, 7, 9, 10, 10, 14, 12, 15, 13, 16, 17 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1288, 10, -3 }, { -997, 10, -4 }, { 12935, 10, -4 }, { -33806, 10, -4 }, { 6959, 10, -4 }, { 3755, 10, -4 }, { -10266, 10, -4 }, { -3601, 10, -4 }, { -20962, 10, -4 }, { -17605, 10, -4 }, { 20431, 10, -4 }, { 30129, 10, -4 }, { 25909, 10, -4 }, { -25265, 10, -4 }, { 23531, 10, -4 }, { 40681, 10, -4 }, { 33098, 10, -4 }, { -35584, 10, -4 }, { -41538, 10, -4 } }, y { { 23049, 10, -4 }, { -2901, 10, -3 }, { 16566, 10, -4 }, { 5295, 10, -4 }, { -684, 10, -3 }, { 6629, 10, -4 }, { 11069, 10, -4 }, { -17047, 10, -4 }, { 667, 10, -4 }, { -12303, 10, -4 }, { -10407, 10, -4 }, { -434, 10, -4 }, { 12766, 10, -4 }, { -20006, 10, -4 }, { -20817, 10, -4 }, { -2922, 10, -4 }, { 20892, 10, -4 }, { 1526, 10, -3 }, { -1241, 10, -4 } }, z { { -26, 10, -4 }, { -28, 10, -4 }, { -2, 10, -4 }, { 19, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -8, 10, -4 }, { -1, 10, -4 }, { 1, 10, -3 }, { 12, 10, -4 }, { 1, 10, -3 }, { 11, 10, -4 }, { 4, 10, -4 }, { 2, 10, -3 }, { 14, 10, -4 }, { 16, 10, -4 }, { 4, 10, -4 }, { 19, 10, -4 }, { 31, 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 "0003DEF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 357051, 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 { 35555, 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 18410855447253822407", "11471102 20 18338230454225162757", "12382932 28 18267864071931293648", "12524768 44 18269280217111730358", "13380535 76 18341047501572977742", "14325111 11 18410856589778589057", "15775835 57 18408610270411712812", "16945 1 18410573955134256774", "193761 8 17689998933877978757", "20645476 183 17823153361341216742", "20871998 184 18056204810635016558", "21040471 1 18338797926441335078", "21501502 16 18267018551947907774", "2334 1 18266740379632411527", "23402539 116 18270949232654662102", "23463225 33 18190738627122261762", "23552423 10 17972597963954880844", "23559900 14 18199757934797269358", "241688 4 17113819587868862235", "2748010 2 18338519762842393599", "2897 32 18337673009976527748", "5084963 1 18131068195190557754", "528886 8 18411414029278264395", "66348 1 18409449154707295978", "7364860 26 17981604870888413407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24583, 10, -2 }, { 397, 10, -2 }, { 237, 10, -2 }, { 59, 10, -2 }, { 15, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -93, 10, -2 }, { 0, 10, 0 }, { -33, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 1, 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 { 544023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1298, 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 { "19", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.16", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.4", "19 0.4", "2 -0.57", "3 -0.62", "4 -0.9", "5 0.09", "6 0.4", "7 0.47", "8 0.47", "9 0.11" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 5 6 11 12 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 13, 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 3 } } }