PC-Compounds ::= { { id { id cid 69932850 }, 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 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 13, 13, 14 }, aid2 { 12, 6, 13, 8, 14, 12, 22, 23, 6, 7, 9, 8, 12, 15, 16, 10, 11, 17, 11, 18, 19, 14, 20, 21 }, order { double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, 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, 23 }, conformers { { x { { -25776, 10, -4 }, { 2341, 10, -4 }, { 27458, 10, -4 }, { -36603, 10, -4 }, { -5557, 10, -4 }, { 4656, 10, -4 }, { -19201, 10, -4 }, { 17375, 10, -4 }, { -3413, 10, -4 }, { 19412, 10, -4 }, { 9125, 10, -4 }, { -27312, 10, -4 }, { 12558, 10, -4 }, { 24937, 10, -4 }, { -18308, 10, -4 }, { -25044, 10, -4 }, { -1141, 10, -3 }, { 29199, 10, -4 }, { 10928, 10, -4 }, { 1042, 10, -3 }, { 33227, 10, -4 }, { -37782, 10, -4 }, { -42699, 10, -4 } }, y { { -391, 10, -4 }, { 14705, 10, -4 }, { 5509, 10, -4 }, { 12015, 10, -4 }, { -7668, 10, -4 }, { 1547, 10, -4 }, { -3043, 10, -4 }, { -311, 10, -3 }, { -21358, 10, -4 }, { -16811, 10, -4 }, { -25949, 10, -4 }, { 2762, 10, -4 }, { 23163, 10, -4 }, { 18629, 10, -4 }, { 4285, 10, -4 }, { -11348, 10, -4 }, { -28514, 10, -4 }, { -20552, 10, -4 }, { -36587, 10, -4 }, { 33697, 10, -4 }, { 25347, 10, -4 }, { 14455, 10, -4 }, { 16701, 10, -4 } }, z { { 14402, 10, -4 }, { -4064, 10, -4 }, { 3453, 10, -4 }, { -1633, 10, -4 }, { -4744, 10, -4 }, { -2551, 10, -4 }, { -8806, 10, -4 }, { 1254, 10, -4 }, { -3244, 10, -4 }, { 2724, 10, -4 }, { 505, 10, -4 }, { 2635, 10, -4 }, { -1818, 10, -4 }, { 1886, 10, -4 }, { -16928, 10, -4 }, { -12978, 10, -4 }, { -4938, 10, -4 }, { 5663, 10, -4 }, { 1714, 10, -4 }, { -3106, 10, -4 }, { 3718, 10, -4 }, { -11414, 10, -4 }, { 4986, 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 "042B173200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 396214, 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 { 30488, 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 18338793416535796332", "10980938 120 18410292488852930325", "11471102 22 18261967288013297971", "12202030 40 14420062584528230056", "12491281 212 18120091942710056448", "15490181 8 18194679504334506174", "15775835 57 18130508617103280161", "161256 15 18196091036777894606", "16945 1 18410004425449219726", "19049666 15 17751919112808153797", "193761 8 18194115446337817478", "20510252 161 17404580468736288496", "21130352 189 18193274079286827871", "21524375 3 18199752620772321109", "21639500 275 18266719364615856597", "2334 1 18049436243161392982", "2748010 2 18337107998676441222", "305870 269 18410572920010273649", "528862 383 18408599253720365443", "63268167 104 18342454829027060081", "81228 2 17258785239572455282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2673, 10, -1 }, { 427, 10, -2 }, { 265, 10, -2 }, { 83, 10, -2 }, { 283, 10, -2 }, { 58, 10, -2 }, { 11, 10, -2 }, { -203, 10, -2 }, { 71, 10, -2 }, { -144, 10, -2 }, { -1, 10, -1 }, { 41, 10, -2 }, { 2, 10, -2 }, { -14, 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 { 583016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1446, 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, 5, 10, 6, 8, 9, 4, 7, 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 { "21", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.57", "13 0.16", "14 0.16", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.37", "23 0.37", "3 -0.62", "4 -0.8", "5 -0.14", "6 0.31", "7 0.2", "8 0.31", "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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 2 3 6 8 13 14 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 7 } } }