PC-Compounds ::= { { id { id cid 5281426 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11 }, aid2 { 5, 12, 9, 18, 12, 5, 6, 8, 7, 10, 13, 9, 14, 11, 15, 10, 16, 12, 17 }, order { single, single, single, single, double, double, single, single, single, double, single, double, 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, 18 }, conformers { { x { { -11951, 10, -4 }, { 35888, 10, -4 }, { -34855, 10, -4 }, { -69, 10, -4 }, { 98, 10, -4 }, { 12077, 10, -4 }, { 12035, 10, -4 }, { -1288, 10, -3 }, { 24105, 10, -4 }, { 2413, 10, -3 }, { -24248, 10, -4 }, { -24331, 10, -4 }, { 12315, 10, -4 }, { 11937, 10, -4 }, { -13051, 10, -4 }, { 335, 10, -2 }, { -33848, 10, -4 }, { 43223, 10, -4 } }, y { { 11738, 10, -4 }, { 11462, 10, -4 }, { 11684, 10, -4 }, { -9506, 10, -4 }, { 4417, 10, -4 }, { -16402, 10, -4 }, { 11605, 10, -4 }, { -1636, 10, -3 }, { 4648, 10, -4 }, { -9321, 10, -4 }, { -9355, 10, -4 }, { 5392, 10, -4 }, { -27271, 10, -4 }, { 22465, 10, -4 }, { -27203, 10, -4 }, { -14832, 10, -4 }, { -14401, 10, -4 }, { 5073, 10, -4 } }, z { { -6, 10, -4 }, { 5, 10, -4 }, { 1, 10, -3 }, { -1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 8, 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 "0050969200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 365695, 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 { 20325, 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 { "10608611 8 18410853265400230824", "12491281 212 18341906159797765225", "12932764 1 17489021668711251274", "13380535 21 18410587179296486574", "13380535 76 18410570686616925094", "13897977 150 18411133645292019933", "14325111 11 18410573993741463680", "14897335 6 18411412908307637255", "15219456 202 18411987952836437378", "15775835 57 18410859862490882121", "16945 1 18266741277117059078", "17844478 74 18114476625273737011", "20871998 184 18128542746094871599", "21040471 1 18410574015295525382", "21501502 16 18410568491893892102", "23235685 24 18410568487593500652", "23402655 69 18270387314290106925", "23463225 33 18334571326746099714", "23552423 10 18333450962582791542", "23559900 14 18272656775378701532", "2748010 2 18410860962007940718", "528886 8 18411132545711638594", "53812653 166 18343015623044256952", "63268167 104 18412830157273499041", "6333449 129 18340766039285782223", "7364860 26 18270117894996750614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 48, 10, -1 }, { 175, 10, -2 }, { 59, 10, -2 }, { 6, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { -155, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 3, 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 { 502286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 124, 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 { "18", "1 -0.23", "10 -0.15", "11 -0.14", "12 0.71", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "2 -0.53", "3 -0.57", "4 0.03", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.18", "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 { 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 { "4", "1 2 donor", "1 3 acceptor", "6 1 4 5 8 11 12 rings", "6 4 5 6 7 9 10 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 3 } } }