PC-Compounds ::= { { id { id cid 3439114 }, 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 }, element { i, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 16, 17 }, aid2 { 15, 13, 29, 13, 7, 12, 24, 6, 7, 8, 18, 9, 10, 19, 13, 20, 11, 21, 22, 12, 14, 11, 23, 25, 15, 16, 26, 17, 17, 27, 28 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 13, below 20, parity any, 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, 27, 28, 29 }, conformers { { x { { 21418, 10, -4 }, { -37136, 10, -4 }, { -26443, 10, -4 }, { -2417, 10, -4 }, { -14895, 10, -4 }, { -174, 10, -3 }, { -13881, 10, -4 }, { -18444, 10, -4 }, { 10753, 10, -4 }, { -299, 10, -3 }, { -12055, 10, -4 }, { 9856, 10, -4 }, { -26192, 10, -4 }, { 23402, 10, -4 }, { 21639, 10, -4 }, { 35006, 10, -4 }, { 34119, 10, -4 }, { -22772, 10, -4 }, { -1791, 10, -4 }, { -12809, 10, -4 }, { -14332, 10, -4 }, { -2929, 10, -3 }, { 2913, 10, -4 }, { -2361, 10, -4 }, { -14318, 10, -4 }, { 24278, 10, -4 }, { 44712, 10, -4 }, { 43294, 10, -4 }, { -45329, 10, -4 } }, y { { -32976, 10, -4 }, { -859, 10, -3 }, { -22525, 10, -4 }, { -12119, 10, -4 }, { 8751, 10, -4 }, { 16326, 10, -4 }, { -6178, 10, -4 }, { 12463, 10, -4 }, { 8096, 10, -4 }, { 2802, 10, -3 }, { 25871, 10, -4 }, { -5582, 10, -4 }, { -13441, 10, -4 }, { 14141, 10, -4 }, { -12656, 10, -4 }, { 6886, 10, -4 }, { -6486, 10, -4 }, { 13062, 10, -4 }, { 19653, 10, -4 }, { -7775, 10, -4 }, { 5508, 10, -4 }, { 13058, 10, -4 }, { 37043, 10, -4 }, { -22106, 10, -4 }, { 3284, 10, -3 }, { 2461, 10, -3 }, { 11697, 10, -4 }, { -11923, 10, -4 }, { -13229, 10, -4 } }, z { { 744, 10, -3 }, { -8709, 10, -4 }, { 5819, 10, -4 }, { -184, 10, -4 }, { -3744, 10, -4 }, { -6785, 10, -4 }, { -6742, 10, -4 }, { 10792, 10, -4 }, { -4279, 10, -4 }, { 261, 10, -3 }, { 12197, 10, -4 }, { -978, 10, -4 }, { -235, 10, -3 }, { -5323, 10, -4 }, { 1895, 10, -4 }, { -2678, 10, -4 }, { 102, 10, -3 }, { -10133, 10, -4 }, { -17235, 10, -4 }, { -17552, 10, -4 }, { 18178, 10, -4 }, { 12128, 10, -4 }, { 1812, 10, -4 }, { 1573, 10, -4 }, { 20132, 10, -4 }, { -8124, 10, -4 }, { -344, 10, -3 }, { 3126, 10, -4 }, { -5956, 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 "00347A0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 493563, 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 { 45954, 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 { "108231 29 18123193673396082410", "10967382 1 18337107968443007854", "1100329 8 17833834154995896208", "12251169 10 18051131389496479930", "13140716 1 18411421726155395872", "13172582 1 17546445579380512954", "14178342 30 18266166241795372408", "14617773 55 18271521996703299953", "14787075 74 17838047466316006220", "15001771 113 18409448068070137564", "15099037 8 18265886961040969746", "15309172 13 17185874991626280962", "15375462 189 18338806731330033411", "15442244 35 18050284769838494834", "15490181 8 17768814156487245829", "15906896 17 17843678868415392501", "16945 1 18265617567960029148", "19591789 44 16319508821694386132", "200 152 18412254060404254590", "20510252 161 18342177808327321240", "21069387 34 15647317612292196576", "21501502 16 18267304223155418686", "21524375 3 17337582354752725817", "21731228 192 17623017789442059065", "22112679 90 18058189352114382049", "22445834 79 18192438476346070616", "23184049 29 18266455395799548774", "2334 1 18410858793117755182", "23388829 49 18411423933451944764", "23402539 116 18200023083785408854", "23419403 2 15595726318676436220", "23559900 14 18337938001385799066", "23566358 27 18191608366779657374", "2748010 2 18339917212061833252", "3312278 4 18408886273552615703", "34934 24 18270952565623292687", "394222 165 17242725631599577640", "427121 178 16339245695668814641", "43471831 8 18335417968048362834", "568465 68 17829339325222395547", "589210 1 18194685869449677838", "6992083 37 17760927342665109386", "7097593 13 18048879585467247602", "7364860 26 17766838707907105293", "74978 22 18050002191065439806", "81228 2 18341057302582735233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34507, 10, -2 }, { 512, 10, -2 }, { 348, 10, -2 }, { 98, 10, -2 }, { 184, 10, -2 }, { 103, 10, -2 }, { -18, 10, -2 }, { 195, 10, -2 }, { -22, 10, -2 }, { -22, 10, -2 }, { -61, 10, -2 }, { -36, 10, -2 }, { -12, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 735417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1958, 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, 4, 5, 3, 6 } } } } }, 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 -0.08", "10 -0.29", "11 -0.29", "12 0.1", "13 0.66", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.65", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "4 -0.87", "6 0.28", "7 0.43", "8 0.14", "9 -0.14" } }, { 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 { 16, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 13 anion", "5 5 6 8 10 11 rings", "6 4 5 6 7 9 12 rings", "6 9 12 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }