PC-Compounds ::= { { id { id cid 94429 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { cl, cl, cl, cl, cl, cl, o, o, o, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9 }, aid2 { 10, 10, 10, 11, 11, 11, 10, 12, 11, 12, 12 }, order { single, single, single, single, single, single, single, single, single, single, double } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, conformers { { x { { -36762, 10, -4 }, { -26085, 10, -4 }, { -26415, 10, -4 }, { 36761, 10, -4 }, { 26412, 10, -4 }, { 26091, 10, -4 }, { -10989, 10, -4 }, { 10989, 10, -4 }, { -1, 10, -4 }, { -24297, 10, -4 }, { 24298, 10, -4 }, { 0, 10, 0 } }, y { { -14517, 10, -4 }, { 7598, 10, -4 }, { 9437, 10, -4 }, { -14516, 10, -4 }, { 944, 10, -3 }, { 7593, 10, -4 }, { -745, 10, -3 }, { -745, 10, -3 }, { 12826, 10, -4 }, { -1779, 10, -4 }, { -1779, 10, -4 }, { 598, 10, -4 } }, z { { 382, 10, -4 }, { -14943, 10, -4 }, { 13939, 10, -4 }, { -389, 10, -4 }, { -13941, 10, -4 }, { 14944, 10, -4 }, { 116, 10, -4 }, { -114, 10, -4 }, { 4, 10, -4 }, { 254, 10, -4 }, { -255, 10, -4 }, { 3, 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 "000170DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 180445, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12916754 54 18187368744147195511", "12932764 1 18410856563934789350", "13296908 3 18410287012616725039", "14144814 61 18131634478022906474", "14325111 11 18410857667752024866", "177051 138 18409728469468801370", "18186145 218 18114183008102785390", "18342897 69 18131072688138163239", "19422 9 18410586079779558055", "20281475 54 18341619157599356718", "20339313 130 18187940430396185460", "20645477 70 17095519621284325562", "20653085 51 17603866659260534613", "23402539 116 15338546121514520465", "23557571 272 18187910816106582197", "3248919 1 18410854360616579494", "5084963 1 18334575745739861562", "8030462 33 18131070424305029509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24057, 10, -2 }, { 687, 10, -2 }, { 146, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { 27, 10, -2 }, { 0, 10, 0 }, { 181, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -65, 10, -2 }, { -5, 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 { 411868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1575, 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 "2010.05.05" }, value ivec { 1, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.29", "10 1.15", "11 1.15", "12 0.87", "2 -0.29", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.29", "7 -0.43", "8 -0.43", "9 -0.57" } }, { 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 { 4, 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 { "0" } } }, 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 } } }