PC-Compounds ::= { { id { id cid 10752263 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, cl, cl, o, c, c, c, c, c, c, c, c, h, h, h, h, h }, isotope { { aid 5, value 14 }, { aid 6, value 14 }, { aid 7, value 14 }, { aid 8, value 14 }, { aid 9, value 14 }, { aid 11, value 14 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12 }, aid2 { 6, 11, 12, 10, 6, 7, 10, 8, 9, 13, 11, 14, 11, 15, 12, 16, 17 }, order { single, single, single, double, 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 }, conformers { { x { { 3868, 10, -4 }, { -42304, 10, -4 }, { 41542, 10, -4 }, { 22422, 10, -4 }, { 2525, 10, -4 }, { -4379, 10, -4 }, { -4433, 10, -4 }, { -18241, 10, -4 }, { -18295, 10, -4 }, { 17006, 10, -4 }, { -25199, 10, -4 }, { 25487, 10, -4 }, { 787, 10, -4 }, { -23644, 10, -4 }, { -23587, 10, -4 }, { 20607, 10, -4 }, { 2677, 10, -3 } }, y { { -25218, 10, -4 }, { 2394, 10, -4 }, { 3418, 10, -4 }, { -4668, 10, -4 }, { 171, 10, -3 }, { -10112, 10, -4 }, { 13747, 10, -4 }, { -99, 10, -2 }, { 13961, 10, -4 }, { 1989, 10, -4 }, { 2137, 10, -4 }, { 10543, 10, -4 }, { 23045, 10, -4 }, { -19112, 10, -4 }, { 2341, 10, -3 }, { 1135, 10, -3 }, { 20491, 10, -4 } }, z { { -2123, 10, -4 }, { -2948, 10, -4 }, { -8378, 10, -4 }, { 12709, 10, -4 }, { 2009, 10, -4 }, { -658, 10, -4 }, { 3139, 10, -4 }, { -2191, 10, -4 }, { 1604, 10, -4 }, { 3674, 10, -4 }, { -106, 10, -3 }, { -5776, 10, -4 }, { 5253, 10, -4 }, { -4267, 10, -4 }, { 2521, 10, -4 }, { -15526, 10, -4 }, { -143, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A4110700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300955, 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 { 10148, 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 { "12716758 59 18269840972616236808", "13380535 76 18409168796448878331", "13538477 17 18188482588012208130", "14911166 2 18342455967425677645", "14993402 34 18334858337418846309", "15310529 11 17168132442903078473", "15775835 57 18040436611544264036", "16945 1 18343292665751699041", "18186145 218 18343292699990462333", "19026448 4 15410606008827224017", "193761 8 17836365947832800761", "20201158 50 17632590348437701486", "20645476 183 18041562549868578326", "20645477 56 18339081617985615588", "20871999 31 18197499742895705054", "21501502 16 18054228735205623321", "23235685 24 18410852166067684853", "23402539 116 18343579668282891204", "23402655 69 18269819940858188813", "23463225 33 18263635191170547986", "23552423 10 18194120703293092835", "23559900 14 18202003270473975524", "2748010 2 18052525866667122185", "3071541 37 18337110060197439711", "366044 4 18410294730715218966", "369184 2 16660638549046566969", "449060 62 18342460288378808147", "4990 188 17775571931129553973", "5084963 1 17988928859622137080", "528886 8 18411696608130154819", "53812653 8 18410012117561644865", "57177213 63 18338240345012449931", "81539 233 18187641362901510751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24669, 10, -2 }, { 604, 10, -2 }, { 182, 10, -2 }, { 85, 10, -2 }, { 62, 10, -2 }, { 108, 10, -2 }, { -7, 10, -2 }, { -161, 10, -2 }, { 155, 10, -2 }, { -3, 10, -2 }, { 6, 10, -2 }, { 47, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 485252, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 151, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 6, 5, 8, 7, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.18", "10 0.42", "11 0.18", "12 0.35", "13 0.15", "14 0.15", "15 0.15", "2 -0.18", "3 -0.29", "4 -0.57", "5 0.09", "6 0.18", "7 -0.15", "8 -0.15", "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 { 2, 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 { "2", "1 4 acceptor", "6 5 6 7 8 9 11 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 6, covalent-unit 1, tautomers 2 } } }