PC-Compounds ::= { { id { id cid 28688 }, 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, 25, 26, 27, 28, 29, 30 }, element { s, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 8, 11, 6, 9, 23, 6, 10, 5, 7, 8, 6, 17, 18, 11, 12, 13, 10, 19, 20, 21, 22, 14, 15, 24, 25, 26, 27, 16, 28, 16, 29, 30 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 17437, 10, -4 }, { -21667, 10, -4 }, { -31269, 10, -4 }, { 792, 10, -4 }, { -1133, 10, -3 }, { -21778, 10, -4 }, { 11965, 10, -4 }, { 2479, 10, -4 }, { -32418, 10, -4 }, { -39226, 10, -4 }, { 2193, 10, -3 }, { 14163, 10, -4 }, { -6734, 10, -4 }, { 33887, 10, -4 }, { 26011, 10, -4 }, { 35757, 10, -4 }, { -15702, 10, -4 }, { -8833, 10, -4 }, { -28672, 10, -4 }, { -39191, 10, -4 }, { -49469, 10, -4 }, { -39614, 10, -4 }, { -14992, 10, -4 }, { 6727, 10, -4 }, { -2388, 10, -4 }, { -9423, 10, -4 }, { -15933, 10, -4 }, { 41572, 10, -4 }, { 27585, 10, -4 }, { 4494, 10, -3 } }, y { { 21637, 10, -4 }, { -15677, 10, -4 }, { 488, 10, -3 }, { 7429, 10, -4 }, { 325, 10, -3 }, { -2494, 10, -4 }, { -1223, 10, -4 }, { 20013, 10, -4 }, { -18505, 10, -4 }, { -4768, 10, -4 }, { 5362, 10, -4 }, { -14724, 10, -4 }, { 31587, 10, -4 }, { -1129, 10, -4 }, { -21192, 10, -4 }, { -14445, 10, -4 }, { 11721, 10, -4 }, { -4193, 10, -4 }, { -21789, 10, -4 }, { -26089, 10, -4 }, { -5201, 10, -4 }, { -1298, 10, -4 }, { -22623, 10, -4 }, { -20231, 10, -4 }, { 40646, 10, -4 }, { 33955, 10, -4 }, { 2939, 10, -3 }, { 4074, 10, -4 }, { -3155, 10, -3 }, { -19556, 10, -4 } }, z { { 7359, 10, -4 }, { -955, 10, -4 }, { 813, 10, -4 }, { -5923, 10, -4 }, { -13424, 10, -4 }, { -4372, 10, -4 }, { -3411, 10, -4 }, { -651, 10, -4 }, { 8065, 10, -4 }, { 9015, 10, -4 }, { 3859, 10, -4 }, { -7069, 10, -4 }, { -1126, 10, -4 }, { 7515, 10, -4 }, { -3453, 10, -4 }, { 3758, 10, -4 }, { -1884, 10, -3 }, { -21074, 10, -4 }, { 17804, 10, -4 }, { 4033, 10, -4 }, { 516, 10, -3 }, { 19394, 10, -4 }, { -4062, 10, -4 }, { -12768, 10, -4 }, { 3236, 10, -4 }, { -11474, 10, -4 }, { 4386, 10, -4 }, { 13163, 10, -4 }, { -6328, 10, -4 }, { 6519, 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 "0000701000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 384655, 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 { 25431, 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 { "10493431 412 17621030293674455760", "10618630 7 18334859385485733878", "10764073 3 10079542250964178382", "1100329 8 14951250249936622585", "11086676 242 18201722842614678088", "11471102 22 18340768242577657418", "12251169 10 18272932751810660671", "12382932 28 18412543206313887867", "12506688 2 18407762546835927842", "12553582 1 18411980269298155230", "12696612 119 18268995456505942455", "12714826 92 17676486108129896055", "12824470 246 17460026293304494930", "14115302 16 17969505917998127717", "14178342 30 17982158221621284627", "14787075 74 18041559264904145794", "14790565 3 17978515552753565472", "15375462 189 18113897147885585026", "15422964 175 18410012117535329647", "15501101 241 18335137652095416436", "15527383 91 18413395340641634209", "15775835 57 8574713511587160579", "15885798 251 18335146358432066193", "16945 1 18270943709833205948", "17841504 4 18338238288097622553", "17844478 74 18341044121486203508", "19049666 15 18052535461165340110", "19591789 44 17833269006083029548", "20361792 2 16298384703780320311", "20559304 39 18194412301644811773", "20645477 70 18191290771022323535", "20871998 22 18340773650068129086", "21061003 4 18413383237455370988", "22445834 79 18125444352529251975", "2255824 54 17976828906015527221", "22721475 48 18409728422239706182", "23382010 3 10953753238891913597", "23559900 14 18120083993168969430", "2748010 2 17913473667818321276", "3797600 57 16839688726394015795", "5262128 65 12108603192262181193", "568465 68 18130497613265062946", "5902787 121 18187640314839611986", "7097593 13 18268719488030726651", "7364860 26 18194126445585220341", "81228 2 18194403277554837893", "8809292 202 17837207070086063054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32316, 10, -2 }, { 61, 10, -1 }, { 284, 10, -2 }, { 1, 10, 0 }, { 247, 10, -2 }, { 15, 10, -1 }, { 5, 10, -2 }, { -367, 10, -2 }, { -206, 10, -2 }, { -49, 10, -2 }, { -14, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { 73, 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 { 689827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1833, 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, 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 { "20", "1 -0.08", "10 0.25", "11 0.04", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.82", "23 0.4", "24 0.15", "28 0.15", "29 0.15", "3 -0.7", "30 0.15", "4 -0.18", "5 0.24", "6 0.44", "8 -0.14", "9 0.37" } }, { 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 { 26, 10, -1 } }, { 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", "3 2 3 6 cation", "5 1 4 7 8 11 rings", "5 2 3 6 9 10 rings", "6 7 11 12 14 15 16 rings" } } }, count { heavy-atom 16, 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 1 } } }