PC-Compounds ::= { { id { id cid 5748603 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 6, 13, 9, 14, 7, 19, 13, 6, 7, 11, 8, 10, 9, 15, 10, 16, 12, 17, 13, 18, 20, 21, 22 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -13493, 10, -4 }, { 33821, 10, -4 }, { 4834, 10, -4 }, { -36172, 10, -4 }, { -4745, 10, -4 }, { -2604, 10, -4 }, { 6299, 10, -4 }, { 10231, 10, -4 }, { 21191, 10, -4 }, { 19235, 10, -4 }, { -18399, 10, -4 }, { -28658, 10, -4 }, { -26648, 10, -4 }, { 35108, 10, -4 }, { 11027, 10, -4 }, { 27825, 10, -4 }, { -20514, 10, -4 }, { -38881, 10, -4 }, { -3862, 10, -4 }, { 45818, 10, -4 }, { 30901, 10, -4 }, { 30901, 10, -4 } }, y { { 14102, 10, -4 }, { 7047, 10, -4 }, { -30718, 10, -4 }, { 17298, 10, -4 }, { -8612, 10, -4 }, { 5146, 10, -4 }, { -17161, 10, -4 }, { 10569, 10, -4 }, { 1971, 10, -4 }, { -11861, 10, -4 }, { -13579, 10, -4 }, { -5032, 10, -4 }, { 9578, 10, -4 }, { 21255, 10, -4 }, { 21381, 10, -4 }, { -18531, 10, -4 }, { -24194, 10, -4 }, { -8657, 10, -4 }, { -33241, 10, -4 }, { 23531, 10, -4 }, { 25676, 10, -4 }, { 25678, 10, -4 } }, z { { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -11, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { 8, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { -164, 10, -4 }, { -53, 10, -4 }, { 3455, 10, -4 }, { 3, 10, -4 }, { 9098, 10, -4 }, { -9092, 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 "0057B77B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 540327, 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 { 25399, 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 16969423505275644970", "10608611 8 18336826390450327125", "10967382 1 18338516313851643109", "11471102 20 18266455412952732469", "12346645 44 18410009970157046704", "12390115 104 18198365007044586880", "13140716 1 18409165476554943594", "13380535 21 18338809922406429059", "13380535 76 18408600344810967563", "13897977 150 18409727318501786725", "14325111 11 18410575101932859232", "14614273 12 18260256456637078677", "14648413 74 18193559969458387403", "14897335 6 18411412887049156565", "15219456 202 18336834104290413267", "15775835 57 18413393137381569809", "16945 1 18194682557834544903", "18186145 218 18201733859353602096", "193761 8 17834113039838425312", "20510252 161 18198911494245327361", "20645477 70 18198619931018075487", "20871998 184 17911247435507456470", "21501502 16 18411130308297622715", "21524375 3 18336822078392566370", "2334 1 18410855494630402930", "23402539 116 18053937630680594503", "23402655 69 18270105830802667405", "23463225 33 18334570209954363026", "23552423 10 18337953372709981847", "23559900 14 18273219729616560068", "2748010 2 18410019839981447422", "305870 269 18335416859456157594", "3071541 12 18268153050173737030", "43471831 8 18335415798552087666", "528886 8 18410851066392455403", "53812653 166 18342735230177810744", "54173680 148 17904764736614900986", "7364860 26 18196935470208569542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 526, 10, -2 }, { 25, 10, -1 }, { 59, 10, -2 }, { 66, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { -355, 10, -2 }, { 0, 10, 0 }, { 23, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 575484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1445, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "19", "1 -0.23", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.71", "14 0.28", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.36", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.08", "8 -0.15", "9 0.08" } }, { 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 { 1, 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 { "5", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 5 6 11 12 13 rings", "6 5 6 7 8 9 10 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 4 } } }