PC-Compounds ::= { { id { id cid 49756 }, 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, 36, 37 }, element { o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 13, 17, 7, 8, 22, 9, 15, 16, 5, 6, 7, 9, 18, 19, 8, 10, 11, 12, 20, 21, 13, 23, 25, 26, 27, 14, 24, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 30764, 10, -4 }, { 8607, 10, -4 }, { -38007, 10, -4 }, { -555, 10, -3 }, { -17885, 10, -4 }, { 7254, 10, -4 }, { -4398, 10, -4 }, { 15953, 10, -4 }, { -2604, 10, -3 }, { 12295, 10, -4 }, { -14396, 10, -4 }, { 29495, 10, -4 }, { 25819, 10, -4 }, { 34269, 10, -4 }, { -453, 10, -2 }, { -34496, 10, -4 }, { 21617, 10, -4 }, { -24163, 10, -4 }, { -14836, 10, -4 }, { -28953, 10, -4 }, { -19659, 10, -4 }, { 1233, 10, -3 }, { 5293, 10, -4 }, { 3608, 10, -3 }, { -10417, 10, -4 }, { -1761, 10, -3 }, { -23218, 10, -4 }, { 44754, 10, -4 }, { -48142, 10, -4 }, { -39398, 10, -4 }, { -54617, 10, -4 }, { -43218, 10, -4 }, { -26495, 10, -4 }, { -31666, 10, -4 }, { 27232, 10, -4 }, { 17692, 10, -4 }, { 1365, 10, -3 } }, y { { 24103, 10, -4 }, { -26028, 10, -4 }, { 9466, 10, -4 }, { -9774, 10, -4 }, { -2546, 10, -4 }, { -3975, 10, -4 }, { -23342, 10, -4 }, { -14387, 10, -4 }, { 2115, 10, -4 }, { 9174, 10, -4 }, { -34157, 10, -4 }, { -123, 10, -2 }, { 11413, 10, -4 }, { 826, 10, -4 }, { 14151, 10, -4 }, { 20761, 10, -4 }, { 34499, 10, -4 }, { -8917, 10, -4 }, { 5902, 10, -4 }, { -6699, 10, -4 }, { 8248, 10, -4 }, { -35209, 10, -4 }, { 17026, 10, -4 }, { -20535, 10, -4 }, { -43723, 10, -4 }, { -35491, 10, -4 }, { -31791, 10, -4 }, { 2728, 10, -4 }, { 5702, 10, -4 }, { 21171, 10, -4 }, { 19108, 10, -4 }, { 27236, 10, -4 }, { 26953, 10, -4 }, { 1748, 10, -3 }, { 439, 10, -2 }, { 33252, 10, -4 }, { 3547, 10, -3 } }, z { { -284, 10, -4 }, { -1497, 10, -4 }, { -695, 10, -4 }, { 38, 10, -2 }, { 7546, 10, -4 }, { 1587, 10, -4 }, { 1828, 10, -4 }, { -1722, 10, -4 }, { -4648, 10, -4 }, { 2084, 10, -4 }, { 2763, 10, -4 }, { -4569, 10, -4 }, { -742, 10, -4 }, { -4015, 10, -4 }, { -12489, 10, -4 }, { 7927, 10, -4 }, { 3126, 10, -4 }, { 13913, 10, -4 }, { 13818, 10, -4 }, { -10508, 10, -4 }, { -11163, 10, -4 }, { -3505, 10, -4 }, { 4656, 10, -4 }, { -7117, 10, -4 }, { -783, 10, -4 }, { 13143, 10, -4 }, { -3272, 10, -4 }, { -6185, 10, -4 }, { -18862, 10, -4 }, { -1849, 10, -3 }, { -9543, 10, -4 }, { 9467, 10, -4 }, { 3703, 10, -4 }, { 17975, 10, -4 }, { 3021, 10, -4 }, { 13276, 10, -4 }, { -4329, 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 "0000C25C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 406204, 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 { 30537, 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 { "10608611 8 18267026244097197882", "10670039 82 17326064339445826740", "10967382 1 18338803286629170298", "11471102 20 18337952264349631966", "11725454 13 17386551489213594245", "12507560 14 18119798124050539498", "12730499 353 18261676953220610329", "12769317 202 18118387459327467709", "13140716 1 18337109068223375458", "13294875 104 18262503828429347554", "13583140 156 17603583049568812905", "14250199 8 18341046303530465701", "14614273 12 17837502108268924562", "15279308 100 18337963375852078342", "16945 1 18341347612555411938", "17134986 127 18409162216569153663", "18186145 218 18341619170235929453", "18219364 16 18335715931019329849", "20304884 271 18339361984422537246", "20510252 161 17908429404247815554", "21041028 32 17327742790846452587", "21501502 16 18265049318148976174", "21524375 3 18260548905181539667", "21639500 275 18337382730601729509", "22094290 62 18410012122046334336", "22182937 141 18268156524897264281", "22289505 5 17902502697688807893", "2255824 54 18195805168245013603", "22892500 29 18336260137461080437", "231179 274 17822851970585154565", "2334 1 18124321768316199290", "23558518 356 17972035000958620498", "23559900 14 18271816726988264470", "23598291 2 17627227854283227317", "238 59 17828727735070491013", "25 1 18337114449464066543", "2748010 2 18197231440910842238", "3060560 45 18267579118004926935", "350125 39 18194134120633762642", "3524813 1 18114738235536613268", "43658 37 18338789104795118317", "474 4 18411135793139775361", "5939293 188 18410853218545759872", "6333272 397 18410292527734430987", "81228 2 17753897421736293147", "84936 182 18201714037773836385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 674, 10, -2 }, { 382, 10, -2 }, { 84, 10, -2 }, { 507, 10, -2 }, { 19, 10, -2 }, { -7, 10, -2 }, { -514, 10, -2 }, { -157, 10, -2 }, { -72, 10, -2 }, { 46, 10, -2 }, { 59, 10, -2 }, { -17, 10, -2 }, { 54, 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 { 70183, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1929, 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, 9, 6, 12, 10, 11, 14, 8, 5, 13, 7, 3, 4, 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 -0.36", "10 -0.15", "11 0.18", "12 -0.15", "13 0.08", "14 -0.15", "15 0.27", "16 0.27", "17 0.28", "2 0.03", "22 0.27", "23 0.15", "24 0.15", "28 0.15", "3 -0.81", "4 -0.18", "5 0.18", "7 -0.33", "8 -0.15", "9 0.27" } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "5 2 4 6 7 8 rings", "6 6 8 10 12 13 14 rings" } } }, count { heavy-atom 17, 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 } } }