PC-Compounds ::= { { id { id cid 332 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { 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, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 4, 10, 6, 19, 5, 7, 9, 5, 6, 12, 8, 8, 13, 14, 11, 15, 16, 17, 18, 20, 21 }, order { single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -22429, 10, -4 }, { -23871, 10, -4 }, { 1301, 10, -3 }, { -11086, 10, -4 }, { 1324, 10, -4 }, { -1181, 10, -3 }, { 12285, 10, -4 }, { -125, 10, -4 }, { 25952, 10, -4 }, { -20817, 10, -4 }, { 37568, 10, -4 }, { 2463, 10, -4 }, { 21185, 10, -4 }, { -551, 10, -4 }, { 26101, 10, -4 }, { -16298, 10, -4 }, { -15387, 10, -4 }, { -30842, 10, -4 }, { -22424, 10, -4 }, { 46629, 10, -4 }, { 38319, 10, -4 } }, y { { -10307, 10, -4 }, { 17449, 10, -4 }, { -1506, 10, -4 }, { -2777, 10, -4 }, { -9106, 10, -4 }, { 11151, 10, -4 }, { 12423, 10, -4 }, { 18752, 10, -4 }, { -8104, 10, -4 }, { -24475, 10, -4 }, { -3501, 10, -4 }, { -19899, 10, -4 }, { 18639, 10, -4 }, { 29611, 10, -4 }, { -17801, 10, -4 }, { -27873, 10, -4 }, { -28072, 10, -4 }, { -2886, 10, -3 }, { 27067, 10, -4 }, { -9381, 10, -4 }, { 5919, 10, -4 } }, z { { -512, 10, -4 }, { -883, 10, -4 }, { 1186, 10, -4 }, { -2, 10, -3 }, { 677, 10, -4 }, { -208, 10, -4 }, { 996, 10, -4 }, { 299, 10, -4 }, { 1911, 10, -4 }, { -276, 10, -4 }, { -317, 10, -3 }, { 832, 10, -4 }, { 152, 10, -3 }, { 19, 10, -3 }, { 6842, 10, -4 }, { 9105, 10, -4 }, { -9082, 10, -4 }, { -73, 10, -3 }, { -917, 10, -4 }, { -2118, 10, -4 }, { -8484, 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 "0000014C00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 38629, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "11206711 2 18408036325225898182", "12138202 97 18264203617154407463", "12716758 59 18196656194386775302", "13024252 1 16153721872655672728", "13380535 76 18197774397385266999", "14128692 85 18337677524177040460", "161256 15 18124595537852562000", "16945 1 18338510816430868704", "193761 8 18266457787858981721", "20588541 1 18198906911583774452", "20645477 70 17616802675845312543", "20871998 184 18273497874869918974", "20871998 22 18196092363664527426", "21040471 1 18122620557107547240", "21501502 16 18338523052713664620", "23235685 24 18196646294170848260", "23552423 10 18188209913428722612", "23559900 14 18270678650854678502", "241688 4 18336825385253776929", "2748010 2 18339913926316977484", "6333449 129 18341046324646248616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 429, 10, -2 }, { 222, 10, -2 }, { 62, 10, -2 }, { 29, 10, -1 }, { 9, 10, -2 }, { 0, 10, 0 }, { 153, 10, -2 }, { 34, 10, -2 }, { -17, 10, -1 }, { 1, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 444524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1239, 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 { 6, 4, 3, 1, 2, 5 } } } } }, 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 -0.36", "10 0.28", "11 -0.3", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "19 0.45", "2 -0.53", "20 0.15", "21 0.15", "3 0.03", "4 0.08", "5 -0.15", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.18" } }, { 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 { "4", "1 1 acceptor", "1 11 hydrophobe", "1 2 donor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 11, 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 3 } } }