PC-Compounds ::= { { id { id cid 641294 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12 }, aid2 { 4, 11, 12, 5, 6, 9, 7, 8, 7, 13, 8, 14, 15, 16, 10, 17, 12, 18, 19, 20, 21, 22 }, order { single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 3, lbottom 17, right 10, rtop 18, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 36449, 10, -4 }, { -51706, 10, -4 }, { -3897, 10, -4 }, { 23222, 10, -4 }, { 137, 10, -4 }, { 5628, 10, -4 }, { 13696, 10, -4 }, { 19188, 10, -4 }, { -18034, 10, -4 }, { -28215, 10, -4 }, { 45656, 10, -4 }, { -42124, 10, -4 }, { -6913, 10, -4 }, { 2662, 10, -4 }, { 16787, 10, -4 }, { 26051, 10, -4 }, { -20289, 10, -4 }, { -26894, 10, -4 }, { 45287, 10, -4 }, { 44223, 10, -4 }, { 5571, 10, -3 }, { -43414, 10, -4 } }, y { { 6474, 10, -4 }, { 4358, 10, -4 }, { -3061, 10, -4 }, { 3343, 10, -4 }, { 10288, 10, -4 }, { -13209, 10, -4 }, { 1349, 10, -3 }, { -10008, 10, -4 }, { -6411, 10, -4 }, { 1984, 10, -4 }, { -4386, 10, -4 }, { -2863, 10, -4 }, { 18501, 10, -4 }, { -23669, 10, -4 }, { 23904, 10, -4 }, { -18376, 10, -4 }, { -16632, 10, -4 }, { 12227, 10, -4 }, { -10762, 10, -4 }, { -10078, 10, -4 }, { -72, 10, -4 }, { -13344, 10, -4 } }, z { { 74, 10, -3 }, { 2328, 10, -4 }, { -1263, 10, -4 }, { 82, 10, -4 }, { -1529, 10, -4 }, { -324, 10, -4 }, { -857, 10, -4 }, { 348, 10, -4 }, { -1961, 10, -4 }, { 905, 10, -4 }, { 1689, 10, -4 }, { -158, 10, -4 }, { -2436, 10, -4 }, { -89, 10, -4 }, { -1109, 10, -4 }, { 1068, 10, -4 }, { -4943, 10, -4 }, { 4164, 10, -4 }, { -7209, 10, -4 }, { 10937, 10, -4 }, { 2116, 10, -4 }, { -3332, 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 "0009C90E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 374776, 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 { 15223, 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 { "10219947 1 18408605872359790564", "11062470 55 17704354381218315245", "11401426 45 18272083911522052210", "11471102 20 18410008840490860213", "12032990 46 18409169887808129110", "12346645 6 18201722825255597374", "13380535 76 18411983576454991695", "13690532 89 18409448076965962274", "13922767 16 18342737446391413393", "14252887 29 18271535220870953926", "14325111 11 18338516459859380253", "18522853 276 18343302556940276929", "20279233 1 17894357674585092403", "20645477 70 18340202978054166791", "20871998 22 18197500619275014774", "23402539 116 16128370463551433081", "23402655 69 18342168930851388645", "366044 4 18411981381673793474", "42 15 18333450941323940547", "42788 4 18411138038927298281", "528886 8 18411976987863987138", "53655031 270 18341613698263075624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 846, 10, -2 }, { 121, 10, -2 }, { 62, 10, -2 }, { 521, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -49, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -9, 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 { 483585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1353, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.14", "11 0.28", "12 0.5", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.57", "22 0.06", "3 0.03", "4 0.08", "5 -0.15", "6 -0.15", "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 { 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 { "3", "1 1 acceptor", "1 2 acceptor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }