PC-Compounds ::= { { id { id cid 68313 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11 }, aid2 { 12, 27, 4, 8, 9, 4, 5, 13, 14, 15, 16, 6, 7, 10, 17, 11, 18, 19, 20, 21, 22, 23, 24, 12, 25, 12, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -43634, 10, -4 }, { 34049, 10, -4 }, { 11015, 10, -4 }, { 1993, 10, -3 }, { -359, 10, -3 }, { -9639, 10, -4 }, { -10728, 10, -4 }, { 3805, 10, -3 }, { 42392, 10, -4 }, { -23152, 10, -4 }, { -2424, 10, -3 }, { -30452, 10, -4 }, { 1314, 10, -3 }, { 12813, 10, -4 }, { 18037, 10, -4 }, { 17207, 10, -4 }, { -4036, 10, -4 }, { -5974, 10, -4 }, { 33795, 10, -4 }, { 35382, 10, -4 }, { 48913, 10, -4 }, { 52927, 10, -4 }, { 41531, 10, -4 }, { 3963, 10, -3 }, { -27871, 10, -4 }, { -29873, 10, -4 }, { -46267, 10, -4 } }, y { { -407, 10, -4 }, { -2646, 10, -4 }, { 913, 10, -4 }, { -2813, 10, -4 }, { 559, 10, -4 }, { 12023, 10, -4 }, { -11226, 10, -4 }, { 10779, 10, -4 }, { -723, 10, -3 }, { 11695, 10, -4 }, { -11554, 10, -4 }, { -94, 10, -4 }, { 10978, 10, -4 }, { -5899, 10, -4 }, { 3936, 10, -4 }, { -12905, 10, -4 }, { 21246, 10, -4 }, { -20207, 10, -4 }, { 13469, 10, -4 }, { 18451, 10, -4 }, { 11231, 10, -4 }, { -761, 10, -3 }, { -731, 10, -4 }, { -17414, 10, -4 }, { 2069, 10, -3 }, { -20768, 10, -4 }, { 8377, 10, -4 } }, z { { -5649, 10, -4 }, { 266, 10, -4 }, { 831, 10, -3 }, { -3542, 10, -4 }, { 4575, 10, -4 }, { -345, 10, -4 }, { 6134, 10, -4 }, { 4464, 10, -4 }, { -10835, 10, -4 }, { -379, 10, -3 }, { 2687, 10, -4 }, { -2275, 10, -4 }, { 12087, 10, -4 }, { 16734, 10, -4 }, { -12003, 10, -4 }, { -6914, 10, -4 }, { -1586, 10, -4 }, { 9972, 10, -4 }, { 14176, 10, -4 }, { -2897, 10, -4 }, { 5929, 10, -4 }, { -7844, 10, -4 }, { -1962, 10, -3 }, { -13791, 10, -4 }, { -7651, 10, -4 }, { 3884, 10, -4 }, { -8894, 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 "00010AD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 282262, 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 { 15223, 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 { "11062470 55 18410854377801677962", "12932764 1 18260271824161860984", "13024252 1 16950286213214374419", "13296908 3 18272374182992737738", "14325111 11 18408321064594018304", "14911166 2 18334285483982678551", "14993402 34 17676487241858837365", "15775835 57 16587743131306064966", "18186145 218 18410576158753244584", "200 152 17203609263778802550", "20201158 50 18273218586173941022", "20279233 1 18343022207519161410", "20645476 183 17240483628326732851", "20645477 70 17846782875919245782", "21119208 17 17967535666249358838", "21293036 1 18334289873027863169", "22485316 2 17346594192408278422", "23402539 116 18335972121238498381", "23559900 14 18409728474401688962", "2748010 2 17973153217632797969", "528716 315 18114187444709056699", "57812782 119 18413952780595015734", "93112 12 18408327696239794622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 781, 10, -2 }, { 123, 10, -2 }, { 89, 10, -2 }, { 4, 10, 0 }, { 1, 10, -1 }, { -3, 10, -2 }, { -24, 10, -2 }, { -203, 10, -2 }, { -2, 10, -1 }, { 3, 10, -2 }, { 37, 10, -2 }, { -7, 10, -2 }, { 69, 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 { 475538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1406, 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, 4, 3, 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 { "17", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "17 0.15", "18 0.15", "2 -0.81", "25 0.15", "26 0.15", "27 0.45", "3 0.14", "4 0.27", "5 -0.14", "6 -0.15", "7 -0.15", "8 0.27", "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 { 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 { "3", "1 1 donor", "1 2 cation", "6 5 6 7 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }