PC-Compounds ::= { { id { id cid 20250 }, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12 }, aid2 { 6, 11, 12, 8, 6, 7, 8, 9, 10, 13, 12, 11, 14, 11, 15, 16, 17 }, order { single, single, single, double, double, single, single, single, double, single, single, double, 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 { { 3876, 10, -4 }, { -42308, 10, -4 }, { 41556, 10, -4 }, { 22408, 10, -4 }, { 2525, 10, -4 }, { -4377, 10, -4 }, { -4437, 10, -4 }, { 17004, 10, -4 }, { -18242, 10, -4 }, { -183, 10, -2 }, { -25204, 10, -4 }, { 25499, 10, -4 }, { 781, 10, -4 }, { -23643, 10, -4 }, { -23597, 10, -4 }, { 2063, 10, -3 }, { 26778, 10, -4 } }, y { { -25212, 10, -4 }, { 2385, 10, -4 }, { 3392, 10, -4 }, { -4638, 10, -4 }, { 172, 10, -3 }, { -1011, 10, -3 }, { 13754, 10, -4 }, { 1999, 10, -4 }, { -9905, 10, -4 }, { 13959, 10, -4 }, { 213, 10, -3 }, { 10527, 10, -4 }, { 23056, 10, -4 }, { -19121, 10, -4 }, { 23407, 10, -4 }, { 11312, 10, -4 }, { 20486, 10, -4 } }, z { { -2119, 10, -4 }, { -2945, 10, -4 }, { -8356, 10, -4 }, { 12727, 10, -4 }, { 1986, 10, -4 }, { -66, 10, -3 }, { 3116, 10, -4 }, { 3669, 10, -4 }, { -2178, 10, -4 }, { 1599, 10, -4 }, { -1048, 10, -4 }, { -5791, 10, -4 }, { 5221, 10, -4 }, { -4244, 10, -4 }, { 2512, 10, -4 }, { -15548, 10, -4 }, { -1467, 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 "00004F1A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 301001, 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 { "12423570 1 17973994055701027840", "12716758 59 18269840972616236808", "13380535 76 18409168796448878331", "13538477 17 18188482588012208130", "14911166 2 18342455967430958893", "14993402 34 18334858337418852805", "15310529 11 17168132442903078473", "15775835 57 18040436611538989284", "16945 1 18343292665746424289", "18186145 218 18343011225008476925", "19026448 4 15410606008827224009", "193761 8 17836365947832800753", "20201158 50 17632590348442976238", "20645476 183 18041562549868578318", "20645477 56 18339363088672633692", "20871999 31 18197499742895705054", "21501502 16 18054228735205623321", "23235685 24 18410852166067684853", "23402539 116 18271802449710046148", "23402655 69 18197761238739862509", "23463225 33 18263635191175822738", "23552423 10 18194120703293092835", "23559900 14 18202003270468707284", "2748010 2 18052525866667122185", "3071541 37 18337108960722722207", "366044 4 18410294730715218966", "369184 2 16660638549036017465", "449060 62 18342460288378801651", "4990 188 17775573030662267765", "5084963 1 17988928859622137080", "528886 8 18411696608130154819", "53812653 8 18410012121846043169", "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 }, { -16, 10, -1 }, { 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 { 485246, 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 -0.15", "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 0.42", "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 9 10 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 0, covalent-unit 1, tautomers 2 } } }