PC-Compounds ::= { { id { id cid 13250 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 13, 9, 22, 10, 23, 11, 24, 12, 7, 8, 12, 10, 15, 9, 16, 11, 11, 14, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, 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, 23, 24 }, conformers { { x { { -25118, 10, -4 }, { 30427, 10, -4 }, { 17068, 10, -4 }, { 37113, 10, -4 }, { -2061, 10, -3 }, { -277, 10, -3 }, { 56, 10, -3 }, { 7296, 10, -4 }, { 20691, 10, -4 }, { 13956, 10, -4 }, { 24021, 10, -4 }, { -16734, 10, -4 }, { -39175, 10, -4 }, { -46727, 10, -4 }, { -7049, 10, -4 }, { 4851, 10, -4 }, { -41776, 10, -4 }, { -41749, 10, -4 }, { -57529, 10, -4 }, { -44072, 10, -4 }, { -44099, 10, -4 }, { 39074, 10, -4 }, { 8855, 10, -4 }, { 37485, 10, -4 } }, y { { 2584, 10, -4 }, { -1947, 10, -3 }, { 26524, 10, -4 }, { 7412, 10, -4 }, { -1999, 10, -3 }, { -4171, 10, -4 }, { 9374, 10, -4 }, { -13828, 10, -4 }, { -9939, 10, -4 }, { 13262, 10, -4 }, { 3605, 10, -4 }, { -8229, 10, -4 }, { -127, 10, -4 }, { 12993, 10, -4 }, { 17135, 10, -4 }, { -24424, 10, -4 }, { -5901, 10, -4 }, { -5908, 10, -4 }, { 11289, 10, -4 }, { 18955, 10, -4 }, { 18961, 10, -4 }, { -15008, 10, -4 }, { 31731, 10, -4 }, { 17135, 10, -4 } }, z { { -1, 10, -4 }, { 33, 10, -4 }, { -13, 10, -4 }, { 17, 10, -4 }, { -19, 10, -4 }, { -24, 10, -4 }, { -23, 10, -4 }, { -9, 10, -4 }, { 7, 10, -4 }, { -8, 10, -4 }, { 7, 10, -4 }, { -19, 10, -4 }, { 18, 10, -4 }, { 35, 10, -4 }, { -32, 10, -4 }, { -3, 10, -4 }, { -8921, 10, -4 }, { 896, 10, -3 }, { 5, 10, -3 }, { 8828, 10, -4 }, { -8762, 10, -4 }, { 45, 10, -4 }, { -26, 10, -4 }, { 14, 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 "000033C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 319185, 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 { 25381, 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 { "10130415 120 18335135341424279082", "10608611 8 18337389448015125721", "10967382 1 18410575067514864740", "10980938 120 18409167692710549699", "11471102 20 18410289181859968317", "116883 192 17984428438333823892", "12932764 1 17416406678455468155", "13380535 21 18335710497869830311", "13380535 76 18411418431941885775", "13571099 22 18271810103014635054", "13922767 16 18411134702122902673", "14144814 61 18412266116730693795", "14325111 11 18266458900281540837", "14648413 74 18336549429325618889", "14897335 6 18412822516917114751", "15442244 35 18340206276250881121", "15775835 57 18408326613554549767", "16945 1 18338797917978001030", "18186145 218 18341897347052329253", "20606313 2 18411136913635349773", "20645477 70 18341049614686636919", "20871998 22 18126567808637107246", "21501502 16 18337667645705046743", "23402539 116 18128805361827662623", "23402655 69 18343295943070384389", "25 1 18334856129794905062", "2748010 2 17761216913839594300", "5104073 3 18410012130937080139", "528886 8 18411695517182172378", "53812653 166 18341327890002005952", "63268167 104 18411143540833145800", "7364860 26 18342458170785968360", "74978 22 18411984684656391011", "7832392 63 18341047501393395805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25877, 10, -2 }, { 683, 10, -2 }, { 211, 10, -2 }, { 58, 10, -2 }, { 636, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { 139, 10, -2 }, { -1, 10, -2 }, { -92, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { 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 { 541051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1475, 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, 2, 3, 5, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 0.08", "11 0.08", "12 0.63", "13 0.28", "15 0.15", "16 0.15", "2 -0.53", "22 0.45", "23 0.45", "24 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "6 0.09", "7 -0.15", "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 { 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 { "5", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 10 11 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 14 } } }