PC-Compounds ::= { { id { id cid 5688257 }, 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, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 15, 15, 15 }, aid2 { 7, 13, 6, 14, 12, 25, 14, 6, 7, 8, 9, 10, 11, 16, 12, 17, 14, 18, 12, 19, 15, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, 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, 23, 24, 25 }, conformers { { x { { -22295, 10, -4 }, { 5114, 10, -4 }, { 4229, 10, -3 }, { -12436, 10, -4 }, { 1103, 10, -4 }, { 9842, 10, -4 }, { -13167, 10, -4 }, { 6677, 10, -4 }, { 23607, 10, -4 }, { -17439, 10, -4 }, { 20465, 10, -4 }, { 28911, 10, -4 }, { -27153, 10, -4 }, { -8307, 10, -4 }, { -37212, 10, -4 }, { 377, 10, -4 }, { 30096, 10, -4 }, { -27975, 10, -4 }, { 24469, 10, -4 }, { -18973, 10, -4 }, { -32083, 10, -4 }, { -41204, 10, -4 }, { -45524, 10, -4 }, { -32591, 10, -4 }, { 4419, 10, -3 } }, y { { 10156, 10, -4 }, { -20657, 10, -4 }, { 9227, 10, -4 }, { -3532, 10, -3 }, { 3171, 10, -4 }, { -7413, 10, -4 }, { 46, 10, -4 }, { 1596, 10, -3 }, { -5583, 10, -4 }, { -12575, 10, -4 }, { 17952, 10, -4 }, { 7207, 10, -4 }, { 15356, 10, -4 }, { -23808, 10, -4 }, { 2628, 10, -3 }, { 2456, 10, -3 }, { -14048, 10, -4 }, { -1499, 10, -3 }, { 28006, 10, -4 }, { 19555, 10, -4 }, { 7492, 10, -4 }, { 3052, 10, -3 }, { 2237, 10, -3 }, { 34301, 10, -4 }, { 18692, 10, -4 } }, z { { 5684, 10, -4 }, { -1784, 10, -4 }, { -2186, 10, -4 }, { -1104, 10, -4 }, { 2082, 10, -4 }, { -56, 10, -3 }, { 341, 10, -3 }, { 3376, 10, -4 }, { -2036, 10, -4 }, { 237, 10, -3 }, { 1926, 10, -4 }, { -798, 10, -4 }, { -6533, 10, -4 }, { -258, 10, -4 }, { -3591, 10, -4 }, { 5525, 10, -4 }, { -4098, 10, -4 }, { 3371, 10, -4 }, { 2965, 10, -4 }, { -12512, 10, -4 }, { -12386, 10, -4 }, { -12848, 10, -4 }, { 2371, 10, -4 }, { 226, 10, -3 }, { -1, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0056CBC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 479868, 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 { 25398, 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 { "1 1 18193272984191363455", "10608611 8 18197496427492435344", "10693767 8 17554315926652127951", "10967382 1 18122907529673830904", "11206711 2 18196656408908176678", "12138202 97 18410294726520316196", "12500047 106 18411133649893104736", "12730499 353 18192153694804237225", "13140716 1 18266183816237506491", "13380535 76 18411978031445906063", "14817 1 8804503659364514827", "15279308 100 18410578374919530532", "16945 1 18266739275799429818", "18186145 218 18199477579609484717", "193761 8 18411419518220679418", "20645477 70 17975687295783019045", "20820808 20 18195804072801486993", "21499 59 18337384921125065629", "21524375 3 18260260811733942409", "2334 1 18411704261688315563", "23402539 116 18269547411696806399", "23402655 69 18198894826089785349", "23559900 14 18272941518888691620", "238 59 17322071595996727157", "25 1 18265612074639036693", "2748010 2 18339377261515960867", "298252 57 18335419032609305049", "3060560 45 18194677073330113469", "3071541 12 17835243346386923449", "3091708 16 9196908437268558931", "7364860 26 17906448827571759901", "81228 2 17977094983834759497", "8272917 22 17981045207207621725", "84936 182 17913196577513252865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28522, 10, -2 }, { 52, 10, -1 }, { 326, 10, -2 }, { 68, 10, -2 }, { 51, 10, -2 }, { 236, 10, -2 }, { 0, 10, 0 }, { -458, 10, -2 }, { 75, 10, -2 }, { -204, 10, -2 }, { 21, 10, -2 }, { -13, 10, -2 }, { -1, 10, -1 }, { 35, 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 { 612262, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1573, 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, 2, 4, 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 { "19", "1 -0.36", "10 -0.14", "11 -0.15", "12 0.08", "13 0.28", "14 0.71", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.23", "25 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.05", "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 { 2, 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 3 donor", "1 4 acceptor", "6 2 5 6 7 10 14 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 15, 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 } } }