PC-Compounds ::= { { id { id cid 65433981 }, 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 }, element { f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 11, 12, 9, 20, 10, 8, 10, 21, 15, 28, 29, 9, 10, 11, 12, 13, 14, 18, 16, 17, 22, 19, 23, 16, 17, 24, 25, 19, 26, 27, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -10292, 10, -4 }, { 23655, 10, -4 }, { -28893, 10, -4 }, { -4785, 10, -4 }, { 4743, 10, -4 }, { 59775, 10, -4 }, { -19212, 10, -4 }, { 18626, 10, -4 }, { -30261, 10, -4 }, { -5912, 10, -4 }, { -20833, 10, -4 }, { 2783, 10, -3 }, { 23088, 10, -4 }, { -42934, 10, -4 }, { 45958, 10, -4 }, { 41496, 10, -4 }, { 36754, 10, -4 }, { -33506, 10, -4 }, { -44555, 10, -4 }, { -40741, 10, -4 }, { 2538, 10, -4 }, { 16594, 10, -4 }, { -51973, 10, -4 }, { 48565, 10, -4 }, { 40119, 10, -4 }, { -34766, 10, -4 }, { -54417, 10, -4 }, { 63017, 10, -4 }, { 66452, 10, -4 }, { -37799, 10, -4 }, { -45168, 10, -4 }, { -4791, 10, -3 } }, y { { -22513, 10, -4 }, { -22754, 10, -4 }, { 2043, 10, -3 }, { 16474, 10, -4 }, { -3559, 10, -4 }, { 7601, 10, -4 }, { -999, 10, -4 }, { -764, 10, -4 }, { 6995, 10, -4 }, { 4827, 10, -4 }, { -14728, 10, -4 }, { -10594, 10, -4 }, { 11847, 10, -4 }, { 1261, 10, -4 }, { 4795, 10, -4 }, { -7817, 10, -4 }, { 14627, 10, -4 }, { -20462, 10, -4 }, { -12467, 10, -4 }, { 27798, 10, -4 }, { -12921, 10, -4 }, { 19983, 10, -4 }, { 6818, 10, -4 }, { -15564, 10, -4 }, { 24493, 10, -4 }, { -3115, 10, -3 }, { -16944, 10, -4 }, { 16743, 10, -4 }, { 478, 10, -4 }, { 38284, 10, -4 }, { 24688, 10, -4 }, { 27415, 10, -4 } }, z { { -6254, 10, -4 }, { 7942, 10, -4 }, { 3207, 10, -4 }, { -6823, 10, -4 }, { 827, 10, -4 }, { -47, 10, -3 }, { -1557, 10, -4 }, { 499, 10, -4 }, { 1371, 10, -4 }, { -27, 10, -2 }, { -3422, 10, -4 }, { 4134, 10, -4 }, { -3456, 10, -4 }, { 2433, 10, -4 }, { -14, 10, -3 }, { 3815, 10, -4 }, { -3773, 10, -4 }, { -236, 10, -3 }, { 565, 10, -4 }, { 6161, 10, -4 }, { 4144, 10, -4 }, { -6357, 10, -4 }, { 4672, 10, -4 }, { 6668, 10, -4 }, { -686, 10, -3 }, { -3816, 10, -4 }, { 1386, 10, -4 }, { -3329, 10, -4 }, { 217, 10, -3 }, { 7315, 10, -4 }, { 15686, 10, -4 }, { -2111, 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 "03E6717D00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781158, 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 { 3553, 10, -2 } }, { 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 17908984654027313495", "10616163 171 18411702118499907719", "11315181 36 18334294305502996220", "12107183 9 17905042547630600170", "12173636 292 18342731919037308053", "12236239 1 18187081771348367974", "12251169 10 18410855468739228029", "12390115 104 18059029276177289945", "13140716 1 18192716640019352411", "13167823 11 18409448094077402618", "14445660 50 18410013204204143048", "15042514 8 18196938988267190279", "15196674 1 18410011009802960810", "15442244 35 18337389331586726650", "17492 89 18410012104835784691", "17804303 29 18272370923080885585", "1813 80 17023191491603754558", "19050596 39 18407757045293895602", "19422 9 18335139795220715427", "200 152 18409726300372887458", "20281475 54 18335976498068752546", "20510252 161 18202289091387721969", "21033648 29 15769770221887219802", "21065198 48 18408319960692581714", "21267235 1 18336836376217583326", "21421861 104 17824255995784542794", "21673915 165 18407758149121725986", "2297311 6 18130801086811049373", "23402539 116 18272364313432133613", "23402655 69 18409167697485564924", "23557571 272 18201727262331269340", "23559900 14 18270390706660422137", "34934 24 18260260811380585953", "350125 39 18412265047627163649", "3545911 37 18410011043814448692", "4214541 1 18411419496724451564", "474 4 17749393736473216868", "5104073 3 18335978693002672512", "573450 72 18409722954566938449", "7097593 13 18045210549145529738", "77779 3 18411138034896062098", "9709674 26 18410017636690078894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37534, 10, -2 }, { 1099, 10, -2 }, { 245, 10, -2 }, { 72, 10, -2 }, { 699, 10, -2 }, { 3, 10, -1 }, { 1, 10, -2 }, { 172, 10, -2 }, { 94, 10, -2 }, { -235, 10, -2 }, { 16, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -108, 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 { 813691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 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 { 5, 14, 23, 28, 21, 11, 27, 8, 1, 31, 17, 26, 33, 18, 15, 10, 32, 2, 19, 7, 12, 9, 30, 29, 20, 4, 13, 3, 25, 6, 16, 22, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.54", "11 0.19", "12 0.19", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.36", "4 -0.57", "5 -0.55", "6 -0.9", "7 0.09", "8 0.12", "9 0.08" } }, { 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 { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 7 9 11 14 18 19 rings", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 20, 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 2 } } }