PC-Compounds ::= { { id { id cid 12386162 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { br, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 12, 13 }, aid2 { 10, 7, 8, 6, 13, 6, 7, 9, 8, 10, 11, 12, 14, 11, 15, 13, 16, 17 }, order { single, double, double, single, double, double, single, single, 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 }, conformers { { x { { -38768, 10, -4 }, { -14291, 10, -4 }, { 1371, 10, -4 }, { 20597, 10, -4 }, { 3525, 10, -4 }, { 7649, 10, -4 }, { -10792, 10, -4 }, { -2174, 10, -4 }, { 13346, 10, -4 }, { -20587, 10, -4 }, { -16486, 10, -4 }, { 26769, 10, -4 }, { 2984, 10, -3 }, { 10758, 10, -4 }, { -23553, 10, -4 }, { 34595, 10, -4 }, { 40161, 10, -4 } }, y { { -39, 10, -2 }, { -22504, 10, -4 }, { 28599, 10, -4 }, { 9895, 10, -4 }, { -725, 10, -3 }, { 5977, 10, -4 }, { -1076, 10, -3 }, { 16878, 10, -4 }, { -17146, 10, -4 }, { 457, 10, -4 }, { 13193, 10, -4 }, { -13476, 10, -4 }, { 37, 10, -4 }, { -27695, 10, -4 }, { 21438, 10, -4 }, { -20978, 10, -4 }, { 3385, 10, -4 } }, z { { 4, 10, -4 }, { -4, 10, -4 }, { -12, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { 5, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { 4, 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 "00BCFF7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 321663, 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 { 3048, 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 { "10967382 1 18410575127612777862", "11206711 2 18192716631065109484", "11471102 20 18410288138451940775", "12032990 46 18410299086054825579", "12382932 28 18411978091776019002", "12524768 44 18342742896683871454", "13140716 1 18050566545288602897", "14648413 74 18119810471975494233", "14993402 34 18413108364149498855", "16945 1 18410575119049256005", "17844478 74 17968103005923009677", "193761 8 17834114525775783943", "20201158 50 18408603664762684523", "20510252 161 18200028422176634664", "20588541 1 18410013260107276639", "20871998 184 18129375999492832591", "21501502 16 18194969543502099288", "2334 1 17617941773858633509", "23402539 116 18271230643360071447", "23463225 33 18409449163302563787", "23552423 10 18048597315615294079", "23559900 14 18198906904128399006", "241688 4 18338517417705873713", "2748010 2 18266456516664407973", "5084963 1 17914326883976821794", "528886 8 18411695521524729362", "53812653 166 18198901598793774992", "53812654 25 18271515455415484111", "63268167 104 18410577322678682945", "7364860 26 18125722528623218497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25676, 10, -2 }, { 467, 10, -2 }, { 235, 10, -2 }, { 61, 10, -2 }, { 169, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { -134, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { -2, 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 { 550966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 144, 10, 0 } } } } }, 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 } } } } }, 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 -0.11", "10 0.12", "11 -0.14", "12 -0.15", "13 0.16", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "3 -0.57", "4 -0.62", "5 0.09", "6 0.4", "7 0.47", "8 0.47", "9 -0.15" } }, { 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 { 0, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 4 5 6 9 12 13 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 13, 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 } } }