PC-Compounds ::= { { id { id cid 49795619 }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 7, 7, 8, 32, 22, 25, 5, 6, 7, 9, 8, 10, 11, 27, 28, 12, 29, 30, 31, 13, 33, 15, 16, 14, 34, 14, 17, 35, 18, 36, 19, 37, 21, 22, 20, 38, 20, 39, 23, 24, 40, 41, 26, 42, 25, 43, 44, 45, 46 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 9, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -2946, 10, -3 }, { -14037, 10, -4 }, { 57137, 10, -4 }, { -8628, 10, -4 }, { 1964, 10, -4 }, { -15129, 10, -4 }, { -18973, 10, -4 }, { -1788, 10, -4 }, { -3218, 10, -4 }, { 13883, 10, -4 }, { -21336, 10, -4 }, { 5963, 10, -4 }, { 21921, 10, -4 }, { 17992, 10, -4 }, { -13806, 10, -4 }, { -34628, 10, -4 }, { 34454, 10, -4 }, { -19569, 10, -4 }, { -40392, 10, -4 }, { -32863, 10, -4 }, { 36111, 10, -4 }, { 45179, 10, -4 }, { -3887, 10, -3 }, { 4827, 10, -3 }, { 58375, 10, -4 }, { -48551, 10, -4 }, { -22877, 10, -4 }, { -7808, 10, -4 }, { -11189, 10, -4 }, { 1116, 10, -4 }, { 4581, 10, -4 }, { -18704, 10, -4 }, { 16706, 10, -4 }, { 287, 10, -3 }, { 23945, 10, -4 }, { -3526, 10, -4 }, { -40723, 10, -4 }, { -13564, 10, -4 }, { -50822, 10, -4 }, { 28123, 10, -4 }, { 44894, 10, -4 }, { -34891, 10, -4 }, { 49771, 10, -4 }, { 68041, 10, -4 }, { -52898, 10, -4 }, { -52186, 10, -4 } }, y { { -30898, 10, -4 }, { -19179, 10, -4 }, { 10285, 10, -4 }, { -21822, 10, -4 }, { -14153, 10, -4 }, { -13311, 10, -4 }, { -24783, 10, -4 }, { -12949, 10, -4 }, { -34963, 10, -4 }, { -8676, 10, -4 }, { -848, 10, -4 }, { -6399, 10, -4 }, { -1986, 10, -4 }, { -859, 10, -4 }, { 10849, 10, -4 }, { -983, 10, -4 }, { 3857, 10, -4 }, { 22409, 10, -4 }, { 10578, 10, -4 }, { 22276, 10, -4 }, { 8548, 10, -4 }, { 4946, 10, -4 }, { 34332, 10, -4 }, { 14106, 10, -4 }, { 14739, 10, -4 }, { 34883, 10, -4 }, { -19069, 10, -4 }, { -10553, 10, -4 }, { -40808, 10, -4 }, { -41216, 10, -4 }, { -33215, 10, -4 }, { -19539, 10, -4 }, { -9969, 10, -4 }, { -5492, 10, -4 }, { 4545, 10, -4 }, { 11245, 10, -4 }, { -9924, 10, -4 }, { 31448, 10, -4 }, { 10182, 10, -4 }, { 8325, 10, -4 }, { 129, 10, -3 }, { 43755, 10, -4 }, { 17888, 10, -4 }, { 19, 10, -1 }, { 26013, 10, -4 }, { 4451, 10, -3 } }, z { { 2643, 10, -4 }, { 15889, 10, -4 }, { 6389, 10, -4 }, { -7087, 10, -4 }, { 45, 10, -3 }, { -17988, 10, -4 }, { 406, 10, -3 }, { 1382, 10, -3 }, { -12702, 10, -4 }, { -3964, 10, -4 }, { -12312, 10, -4 }, { 23183, 10, -4 }, { 5321, 10, -4 }, { 1878, 10, -3 }, { -11278, 10, -4 }, { -8086, 10, -4 }, { 1036, 10, -4 }, { -6019, 10, -4 }, { -2826, 10, -4 }, { -1794, 10, -4 }, { -11947, 10, -4 }, { 9742, 10, -4 }, { 3702, 10, -4 }, { -15774, 10, -4 }, { -6315, 10, -4 }, { 13078, 10, -4 }, { -23233, 10, -4 }, { -25699, 10, -4 }, { -17437, 10, -4 }, { -4804, 10, -4 }, { -20198, 10, -4 }, { 24874, 10, -4 }, { -14361, 10, -4 }, { 33532, 10, -4 }, { 26098, 10, -4 }, { -14753, 10, -4 }, { -9034, 10, -4 }, { -5322, 10, -4 }, { 205, 10, -4 }, { -19307, 10, -4 }, { 19958, 10, -4 }, { -4, 10, -4 }, { -25821, 10, -4 }, { -8792, 10, -4 }, { 17545, 10, -4 }, { 16526, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D22300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 939994, 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 { 40685, 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 { "10165383 225 17988932180133237859", "10291535 26 18270676584300273752", "105312 117 18343588434189679628", "11049842 53 18268973316382945170", "11578080 2 18125190214655786518", "1200032 147 16412689748363834761", "12390115 104 18272660004445184105", "12633257 1 11314587554591337950", "12788726 201 18045792431304092702", "13965767 371 17752765723439121461", "14142880 1 18260827120251523765", "14187579 7 18123192570017729836", "14251757 17 16773507802562317496", "14251764 38 18195239151938930328", "14341114 328 17968100789562155641", "14468879 13 18341621416583297894", "14713325 29 18337957890773218075", "14787075 74 17749669718218495251", "15119646 57 18263939889468600964", "15163728 17 18341903930757113695", "15534591 1 18114455734305136178", "15664445 248 16470061624291001126", "16120349 67 18128272111626379736", "17492 54 18189034504627078533", "17818456 19 18265878199971993322", "17899979 19 10778261503044654291", "18785283 64 17977384936834838683", "20626108 58 10738159848236047425", "21033650 10 17989204858800375496", "21756936 100 18408884031669546328", "3610482 184 18041859380202698908", "392239 28 16950575384482940017", "46194498 28 16198716207720616024", "469060 322 13696151880868256411", "50150288 127 17324140034703224924", "5104073 3 17604702396236990968", "5252454 2 17915165824735357337", "531348 171 18411985793486174910", "58260988 587 17982189837397770321", "5937810 71 16300381490987213596", "6034566 193 18189048712469337749", "6438754 60 12607108583358212541", "6786 2 18269000795435751407", "7808743 9 18411697660550545385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51924, 10, -2 }, { 1014, 10, -2 }, { 384, 10, -2 }, { 18, 10, -1 }, { 1055, 10, -2 }, { 39, 10, -2 }, { -48, 10, -2 }, { -1133, 10, -2 }, { 56, 10, -2 }, { -534, 10, -2 }, { 3, 10, -2 }, { 43, 10, -2 }, { 3, 10, -1 }, { -133, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1157844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 6, 14, 4, 10, 17, 12, 11, 20, 5, 3, 18, 7, 2, 8, 16, 9, 13, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 0.03", "21 -0.15", "22 0.16", "23 -0.18", "24 -0.15", "25 0.16", "26 -0.3", "3 -0.62", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.2", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.14", "6 0.14", "7 0.57", "8 0.12" } }, { 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 { 44, 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 { "8", "1 1 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "5 2 4 5 7 8 rings", "6 11 15 16 18 19 20 rings", "6 3 17 21 22 24 25 rings", "6 5 8 10 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }