PC-Compounds ::= { { id { id cid 65124 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 15, 25, 16, 26, 16, 7, 7, 9, 23, 24, 13, 9, 10, 17, 18, 16, 19, 11, 12, 13, 20, 14, 21, 15, 15, 22 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 6, top 8, bottom 16, below 19, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 35698, 10, -4 }, { -20031, 10, -4 }, { -36497, 10, -4 }, { 1944, 10, -3 }, { 36817, 10, -4 }, { -41432, 10, -4 }, { 24828, 10, -4 }, { -18293, 10, -4 }, { -27924, 10, -4 }, { -3831, 10, -4 }, { 3733, 10, -4 }, { 1568, 10, -4 }, { 1708, 10, -3 }, { 14914, 10, -4 }, { 22671, 10, -4 }, { -2874, 10, -3 }, { -19438, 10, -4 }, { -20751, 10, -4 }, { -25082, 10, -4 }, { -877, 10, -4 }, { -4398, 10, -4 }, { 19134, 10, -4 }, { -41489, 10, -4 }, { -44222, 10, -4 }, { 3775, 10, -3 }, { -20704, 10, -4 } }, y { { 10506, 10, -4 }, { -13565, 10, -4 }, { -17122, 10, -4 }, { -24451, 10, -4 }, { -13552, 10, -4 }, { 9871, 10, -4 }, { -13926, 10, -4 }, { 8857, 10, -4 }, { 5473, 10, -4 }, { 9221, 10, -4 }, { -2366, 10, -4 }, { 21145, 10, -4 }, { -2018, 10, -4 }, { 21493, 10, -4 }, { 9912, 10, -4 }, { -9479, 10, -4 }, { 1721, 10, -4 }, { 18679, 10, -4 }, { 10492, 10, -4 }, { -11512, 10, -4 }, { 30208, 10, -4 }, { 30859, 10, -4 }, { 19976, 10, -4 }, { 5854, 10, -4 }, { 19582, 10, -4 }, { -23205, 10, -4 } }, z { { -6795, 10, -4 }, { -14052, 10, -4 }, { 114, 10, -3 }, { 6559, 10, -4 }, { -1263, 10, -4 }, { 1514, 10, -4 }, { 2386, 10, -4 }, { 9582, 10, -4 }, { -1904, 10, -4 }, { 5207, 10, -4 }, { 5806, 10, -4 }, { 684, 10, -4 }, { 1766, 10, -4 }, { -3357, 10, -4 }, { -2815, 10, -4 }, { -446, 10, -3 }, { 17857, 10, -4 }, { 13859, 10, -4 }, { -11225, 10, -4 }, { 9446, 10, -4 }, { 202, 10, -4 }, { -6906, 10, -4 }, { 2876, 10, -4 }, { 10463, 10, -4 }, { -9625, 10, -4 }, { -15734, 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 "0000FE6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399052, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50886, 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 { "11578080 2 18057860516222627920", "11769659 78 18343016705201811977", "11806522 49 18411138039565601840", "12553582 1 18192708951685118178", "14251717 144 18335420196851182488", "14576447 43 18268989954494736687", "14787075 74 17341803787982431120", "15375462 189 18129107890897393755", "15442244 35 18339361851405444041", "15757776 16 18410854399593136100", "15775835 57 18409173224823774877", "16945 1 18265333000258822736", "18186145 218 17530678810044586051", "18619055 16 18411975832749957941", "19422 9 18411703205542793251", "20291156 8 18413670210000984343", "20645476 183 18341896329039663351", "20645477 70 18411419484150617367", "21634736 98 18412267254944675438", "221490 88 18262809586713351594", "22445834 79 18341614862536744877", "232386 152 17774996894964003628", "23388829 49 18337389332087834712", "23402539 116 18407757037099729716", "23402655 69 18334861588704067877", "23463225 33 18341331089589091511", "23532345 88 18187083944802481540", "23552423 10 18339357586587133137", "23559900 14 17846779611812776240", "23598291 2 18412549782119821125", "2871803 45 18123463049808895847", "34934 24 18337667516713590200", "58051976 100 18411140264353678901", "6338986 31 18117827807676463842", "7364860 26 18271520996108087880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28996, 10, -2 }, { 636, 10, -2 }, { 233, 10, -2 }, { 87, 10, -2 }, { 23, 10, -1 }, { 36, 10, -2 }, { -6, 10, -2 }, { 168, 10, -2 }, { -78, 10, -2 }, { -87, 10, -2 }, { 1, 10, -2 }, { 21, 10, -2 }, { 8, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 607169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1636, 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, 12, 7, 9, 6, 14, 2, 13, 11, 8, 5, 10, 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 { "23", "1 -0.53", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.13", "14 -0.15", "15 0.08", "16 0.66", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "25 0.45", "26 0.5", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.99", "7 0.91", "8 0.14", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 16 anion", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }