PC-Compounds ::= { { id { id cid 106349 }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 5, 10, 13, 31, 34, 9, 17, 26, 8, 9, 13, 10, 14, 11, 12, 12, 23, 24, 15, 16, 25, 16, 27, 28, 18, 19, 20, 29, 21, 30, 22, 32, 22, 33, 35 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 36485, 10, -4 }, { -7884, 10, -4 }, { 44533, 10, -4 }, { 34368, 10, -4 }, { 43073, 10, -4 }, { -18157, 10, -4 }, { 6026, 10, -4 }, { 19025, 10, -4 }, { -4835, 10, -4 }, { 20778, 10, -4 }, { -2908, 10, -4 }, { 9873, 10, -4 }, { 4273, 10, -4 }, { 29886, 10, -4 }, { 15179, 10, -4 }, { 2796, 10, -3 }, { -3057, 10, -3 }, { -41895, 10, -4 }, { -31687, 10, -4 }, { -54224, 10, -4 }, { -44017, 10, -4 }, { -55285, 10, -4 }, { -11085, 10, -4 }, { 10928, 10, -4 }, { 4018, 10, -3 }, { -18879, 10, -4 }, { 13903, 10, -4 }, { 36456, 10, -4 }, { -41207, 10, -4 }, { -23156, 10, -4 }, { -6847, 10, -4 }, { -62998, 10, -4 }, { -44859, 10, -4 }, { 40477, 10, -4 }, { -64888, 10, -4 } }, y { { -17215, 10, -4 }, { 29918, 10, -4 }, { -12754, 10, -4 }, { -3156, 10, -3 }, { -11226, 10, -4 }, { 5936, 10, -4 }, { 9895, 10, -4 }, { 4431, 10, -4 }, { 1312, 10, -4 }, { -9453, 10, -4 }, { -12457, 10, -4 }, { -17829, 10, -4 }, { 23779, 10, -4 }, { 13013, 10, -4 }, { 32156, 10, -4 }, { 26783, 10, -4 }, { 68, 10, -4 }, { 3437, 10, -4 }, { -9187, 10, -4 }, { -2399, 10, -4 }, { -15021, 10, -4 }, { -11627, 10, -4 }, { -19276, 10, -4 }, { -28583, 10, -4 }, { 9705, 10, -4 }, { 15058, 10, -4 }, { 42912, 10, -4 }, { 3333, 10, -3 }, { 1061, 10, -3 }, { -11836, 10, -4 }, { 3952, 10, -3 }, { 244, 10, -4 }, { -22161, 10, -4 }, { -15649, 10, -4 }, { -16159, 10, -4 } }, z { { -575, 10, -4 }, { 67, 10, -3 }, { 12904, 10, -4 }, { 218, 10, -4 }, { -12037, 10, -4 }, { 4555, 10, -4 }, { 825, 10, -4 }, { -398, 10, -4 }, { 3195, 10, -4 }, { 783, 10, -4 }, { 4341, 10, -4 }, { 3138, 10, -4 }, { -355, 10, -4 }, { -2769, 10, -4 }, { -2711, 10, -4 }, { -3914, 10, -4 }, { 1616, 10, -4 }, { 909, 10, -3 }, { -8802, 10, -4 }, { 6174, 10, -4 }, { -11719, 10, -4 }, { -423, 10, -3 }, { 651, 10, -3 }, { 4203, 10, -4 }, { -3337, 10, -4 }, { 896, 10, -3 }, { -3614, 10, -4 }, { -5636, 10, -4 }, { 17232, 10, -4 }, { -14991, 10, -4 }, { -455, 10, -4 }, { 12002, 10, -4 }, { -19859, 10, -4 }, { 21413, 10, -4 }, { -6511, 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 "00019F6D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 80838, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 50836, 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 { "10411042 1 18265335010788930786", "10622 236 17844224406977981319", "10693767 8 18201446899935913422", "10906281 52 18263372541726683096", "10967382 1 18337396049269239336", "1100329 8 18335698386009880106", "11265709 11 18337670819933642402", "12107183 9 18126295147260134681", "12166972 35 17676491593257320534", "12236239 1 18060144271420162953", "12553582 1 18338797814635522646", "12616971 3 18271812341563034347", "12730499 353 18118693355350475465", "13009979 54 17988937634430214395", "13140716 1 18335982086032513450", "13167823 11 18272373105098546727", "13533116 47 18269835475538451079", "138480 1 18410013238717193448", "13862211 1 18336262358249744826", "13944108 23 15951856761199990885", "14576447 43 18200027498937747615", "14767858 380 18261976089124084942", "15042514 8 17761493591169361658", "15196674 1 18410857664042775969", "15250474 111 18058438976025544103", "15442244 35 18412831257117786825", "15848700 24 18410855434843791134", "17492 89 18340769368376839647", "17818456 19 17773610325424700969", "1813 80 18270408195608742695", "18186145 218 17676203598192803923", "18222031 100 18341333301629325634", "20028762 73 18272647961120022935", "20612939 158 18409167748930116669", "20645477 70 18262233425772570635", "21033648 29 17168132469353267359", "21267235 1 18340779177960330611", "21478907 32 18121497947330536010", "21641784 216 17823719489792009892", "221357 26 18334287661583988317", "221490 88 18263650722157652555", "22182313 1 18262498334939731596", "2255824 54 18410856602700466231", "23402539 116 18339919303563420978", "23559900 14 18337952406146966834", "23598291 2 18272933838853858253", "25147074 1 18339098003075054752", "2748010 2 17760100900990152272", "29717793 49 18131067139377741463", "3004659 81 18273218603512000975", "312423 11 18342751736269684217", "3886686 26 10940886586727300180", "46194498 28 17677326251230978557", "474 4 18120091938541949485", "5104073 3 18341618148545403891", "5281201 14 18113893884127074213", "633830 44 18113333137670924547", "67856867 119 18271518818459357633", "7364860 26 18339363067018202336", "7471813 234 18411974745838265588", "7495541 125 17967821569306060603", "7970288 3 18338232652779920147", "8863177 126 17896618343591095283", "9709674 26 18263083382958579859", "9971528 1 18342453742484782282", "9981440 41 17476065208684662209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42814, 10, -2 }, { 102, 10, -1 }, { 326, 10, -2 }, { 92, 10, -2 }, { 1111, 10, -2 }, { 152, 10, -2 }, { 5, 10, -2 }, { -519, 10, -2 }, { 56, 10, -2 }, { -407, 10, -2 }, { 25, 10, -2 }, { 24, 10, -2 }, { -23, 10, -2 }, { -99, 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 { 935076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2318, 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 { 2, 3, 4, 6, 5, 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 { "33", "1 1.49", "10 -0.01", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "34 0.5", "35 0.15", "4 -0.65", "5 -0.65", "6 -0.6", "9 0.1" } }, { 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 { 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 17 18 19 20 21 22 rings", "6 7 8 13 14 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 12 } } }