PC-Compounds ::= { { id { id cid 70128309 }, 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 }, element { o, o, c, c, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 12, 12, 13, 13, 13 }, aid2 { 11, 25, 11, 4, 6, 7, 11, 14, 15, 8, 9, 10, 8, 16, 9, 17, 18, 19, 12, 20, 13, 21, 22, 23, 24 }, order { single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 20, right 12, rtop 13, rbottom 21, parity same, type planar } }, 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 }, conformers { { x { { -45355, 10, -4 }, { -26295, 10, -4 }, { -10155, 10, -4 }, { -24992, 10, -4 }, { 17601, 10, -4 }, { -4144, 10, -4 }, { -2288, 10, -4 }, { 9733, 10, -4 }, { 11589, 10, -4 }, { 32073, 10, -4 }, { -31909, 10, -4 }, { 39755, 10, -4 }, { 34386, 10, -4 }, { -29039, 10, -4 }, { -27651, 10, -4 }, { -10163, 10, -4 }, { -685, 10, -3 }, { 14271, 10, -4 }, { 17536, 10, -4 }, { 36908, 10, -4 }, { 50506, 10, -4 }, { 36516, 10, -4 }, { 23666, 10, -4 }, { 39401, 10, -4 }, { -49827, 10, -4 } }, y { { 4941, 10, -4 }, { 14098, 10, -4 }, { -6365, 10, -4 }, { -6616, 10, -4 }, { -5906, 10, -4 }, { -12427, 10, -4 }, { -73, 10, -4 }, { -12197, 10, -4 }, { 156, 10, -4 }, { -5657, 10, -4 }, { 5232, 10, -4 }, { 5436, 10, -4 }, { 19377, 10, -4 }, { -15776, 10, -4 }, { -6754, 10, -4 }, { -17343, 10, -4 }, { 4686, 10, -4 }, { -16957, 10, -4 }, { 5037, 10, -4 }, { -15375, 10, -4 }, { 426, 10, -3 }, { 23968, 10, -4 }, { 20092, 10, -4 }, { 25337, 10, -4 }, { 12605, 10, -4 } }, z { { -99, 10, -4 }, { 8165, 10, -4 }, { -3085, 10, -4 }, { -457, 10, -3 }, { -321, 10, -4 }, { 7947, 10, -4 }, { -12734, 10, -4 }, { 9328, 10, -4 }, { -11351, 10, -4 }, { 1128, 10, -4 }, { 1879, 10, -4 }, { 2036, 10, -4 }, { 1676, 10, -4 }, { -98, 10, -4 }, { -1521, 10, -3 }, { 15544, 10, -4 }, { -21375, 10, -4 }, { 17989, 10, -4 }, { -19036, 10, -4 }, { 1779, 10, -4 }, { 3085, 10, -4 }, { -8025, 10, -4 }, { 3667, 10, -4 }, { 9378, 10, -4 }, { 4082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E12B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 286318, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 17167866339619673030", "10857977 72 16081085969840154518", "11031198 65 16128374848269697157", "11132069 177 17385724707508291995", "11543360 7 17632290237223522438", "12138202 97 16773794826721086839", "12162725 195 18201721747318837688", "12251169 10 16877665677232821295", "12346645 44 18408037403310330842", "12491281 212 18412268358608696218", "12670546 177 14117219728781759800", "13705890 14 10087637104907575734", "14350558 41 10953456306422908680", "14911166 2 14117796933731330974", "14943859 89 18060698394398425171", "14993402 34 15841554102191665218", "15477762 27 10015578420000715178", "15775835 57 18409730638553626601", "16945 1 16732980933786760958", "18186145 218 18335415764460874438", "19026448 5 18201710769435430182", "201361 129 18339080367717336738", "20645476 183 16988275490968412814", "20645477 70 10447925070522939672", "20653085 51 18202292415523642670", "20711983 171 17917990589943529524", "21293036 1 14405182876273298822", "22485316 2 11169916103789008791", "22854114 59 17821728333994104101", "23402539 116 18130779071373082303", "23557571 272 17845662584923160807", "4047638 21 18342461434781765266", "474 4 18262518216406453204", "568465 68 16226344654351487065", "76465 3 13551479219360222289", "83771 10 9151179748574370370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 707, 10, -2 }, { 144, 10, -2 }, { 103, 10, -2 }, { 152, 10, -2 }, { 35, 10, -2 }, { 16, 10, -2 }, { 323, 10, -2 }, { -99, 10, -2 }, { -58, 10, -2 }, { -39, 10, -2 }, { 6, 10, -2 }, { -3, 10, -2 }, { -21, 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 { 52605, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 11, 14, 6, 12, 5, 9, 10, 7, 8, 13, 3, 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 { "20", "1 -0.65", "10 -0.18", "11 0.66", "12 -0.29", "13 0.14", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "25 0.5", "3 -0.14", "4 0.2", "5 0.03", "6 -0.15", "7 -0.15", "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 { "5", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 11 anion", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }