PC-Compounds ::= { { id { id cid 7309015 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 8, 17, 12, 39, 15, 22, 26, 24, 27, 17, 8, 10, 11, 9, 12, 15, 14, 16, 13, 28, 13, 29, 17, 30, 19, 31, 32, 33, 20, 21, 23, 20, 34, 35, 22, 36, 24, 25, 37, 25, 38, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 15, lbottom 34, right 20, rtop 18, rbottom 35, parity same, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 13207, 10, -4 }, { 23188, 10, -4 }, { -3972, 10, -4 }, { -29077, 10, -4 }, { -52608, 10, -4 }, { 8358, 10, -4 }, { 36097, 10, -4 }, { 2278, 10, -3 }, { 18228, 10, -4 }, { 40009, 10, -4 }, { 44997, 10, -4 }, { 2722, 10, -3 }, { 40583, 10, -4 }, { 30691, 10, -4 }, { 423, 10, -3 }, { 54253, 10, -4 }, { 16605, 10, -4 }, { -22969, 10, -4 }, { 68, 10, -4 }, { -12432, 10, -4 }, { -21002, 10, -4 }, { -30979, 10, -4 }, { -34638, 10, -4 }, { -42785, 10, -4 }, { -44613, 10, -4 }, { -22929, 10, -4 }, { -62512, 10, -4 }, { 55498, 10, -4 }, { 47732, 10, -4 }, { 33228, 10, -4 }, { 60982, 10, -4 }, { 57313, 10, -4 }, { 55705, 10, -4 }, { 7548, 10, -4 }, { -15288, 10, -4 }, { -12006, 10, -4 }, { -36174, 10, -4 }, { -53782, 10, -4 }, { 30824, 10, -4 }, { -12848, 10, -4 }, { -28975, 10, -4 }, { -22184, 10, -4 }, { -57928, 10, -4 }, { -69574, 10, -4 }, { -67975, 10, -4 } }, y { { 9696, 10, -4 }, { -35078, 10, -4 }, { -15311, 10, -4 }, { 20574, 10, -4 }, { 7261, 10, -4 }, { 31079, 10, -4 }, { 4054, 10, -4 }, { 359, 10, -4 }, { -12632, 10, -4 }, { 17957, 10, -4 }, { -5818, 10, -4 }, { -22286, 10, -4 }, { -18885, 10, -4 }, { 2662, 10, -3 }, { -16124, 10, -4 }, { 22241, 10, -4 }, { 22877, 10, -4 }, { -12072, 10, -4 }, { -21021, 10, -4 }, { -19001, 10, -4 }, { 1082, 10, -4 }, { 7644, 10, -4 }, { -18848, 10, -4 }, { 958, 10, -4 }, { -12287, 10, -4 }, { 2273, 10, -3 }, { 1423, 10, -3 }, { -3599, 10, -4 }, { -26313, 10, -4 }, { 36972, 10, -4 }, { 16527, 10, -4 }, { 20828, 10, -4 }, { 32838, 10, -4 }, { -25728, 10, -4 }, { -22658, 10, -4 }, { 651, 10, -3 }, { -29169, 10, -4 }, { -17559, 10, -4 }, { -4031, 10, -3 }, { 18463, 10, -4 }, { 18361, 10, -4 }, { 33512, 10, -4 }, { 22164, 10, -4 }, { 18774, 10, -4 }, { 7305, 10, -4 } }, z { { -465, 10, -3 }, { 8935, 10, -4 }, { 9219, 10, -4 }, { 4538, 10, -4 }, { 10963, 10, -4 }, { -11144, 10, -4 }, { 1747, 10, -4 }, { -201, 10, -4 }, { 2119, 10, -4 }, { -941, 10, -4 }, { 6192, 10, -4 }, { 6526, 10, -4 }, { 8561, 10, -4 }, { -5164, 10, -4 }, { -21, 10, -4 }, { 1061, 10, -4 }, { -7264, 10, -4 }, { -10386, 10, -4 }, { -13586, 10, -4 }, { -18006, 10, -4 }, { -6512, 10, -4 }, { 699, 10, -4 }, { -7247, 10, -4 }, { 3938, 10, -4 }, { -34, 10, -4 }, { 17226, 10, -4 }, { 3431, 10, -4 }, { 7907, 10, -4 }, { 12009, 10, -4 }, { -7247, 10, -4 }, { -5423, 10, -4 }, { 11482, 10, -4 }, { -132, 10, -3 }, { -19865, 10, -4 }, { -2783, 10, -3 }, { -9229, 10, -4 }, { -10282, 10, -4 }, { 246, 10, -3 }, { 11918, 10, -4 }, { 17366, 10, -4 }, { 25236, 10, -4 }, { 18884, 10, -4 }, { -2557, 10, -4 }, { 10433, 10, -4 }, { -3053, 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 "006F86D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1178226, 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 { 40629, 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 { "10708813 3 18411984658902697340", "10759866 29 18413671305259855986", "10906281 52 18118404180320803596", "11045977 3 17894639140950867051", "12107183 9 17907016179671624353", "12236239 1 18343300391981159087", "12467345 10 18411138026353840817", "12633257 1 17967523588601252507", "12788726 201 17561093475292146601", "12978246 48 18342740676470850105", "13583140 156 17968931969140116551", "14117953 113 18198062474291370301", "14294032 229 17274827995813850167", "14341114 176 18337959995718331523", "14341114 328 18342179977169462321", "14394314 77 18341898532190088145", "14787075 74 17829886886873081911", "14790565 3 18044661043183881436", "14849402 71 18334012835427849440", "15042514 8 17327163357463157898", "15475509 8 18342467998425821310", "17492 89 18411982451226710343", "17818456 19 18060420175281108130", "20511986 3 18271231798616752585", "20715895 44 18053100628245448321", "20739085 24 18186799184719069356", "21033648 29 16805594855297034895", "21033650 10 15554181293607266371", "21421861 104 18115009845906556458", "23227448 37 18409731772831174735", "23559900 14 17914916257160340751", "23598288 3 18059285591225226447", "25147074 1 18272641381799175143", "38570 142 18263663890906872268", "392239 28 18045232780439690059", "4409770 3 16819956400942578206", "474 4 18189892187736273934", "5081480 168 17413354275004607438", "5104073 3 18334289902813462915", "6287921 2 17844542002143509391", "7064713 232 18059574642228548873", "7097593 13 18409725127989649943" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52043, 10, -2 }, { 1129, 10, -2 }, { 366, 10, -2 }, { 123, 10, -2 }, { 618, 10, -2 }, { 31, 10, -2 }, { 8, 10, -2 }, { 458, 10, -2 }, { -264, 10, -2 }, { -221, 10, -2 }, { 5, 10, -2 }, { 41, 10, -2 }, { -15, 10, -2 }, { -235, 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 { 1136207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 4, 51, 53, 10, 9, 45, 20, 8, 43, 30, 40, 24, 48, 44, 18, 2, 36, 11, 15, 28, 35, 3, 19, 21, 37, 6, 25, 49, 26, 42, 29, 12, 27, 41, 46, 31, 55, 5, 22, 52, 54, 33, 23, 7, 14, 50, 39, 38, 34, 32, 47, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.23", "10 -0.17", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.14", "15 0.47", "16 0.14", "17 0.71", "18 0.03", "19 -0.14", "2 -0.53", "20 -0.18", "21 -0.15", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.36", "5 -0.36", "6 -0.57", "7 0.03", "8 0.08", "9 0.09" } }, { 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 { 5, 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 { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 1 7 8 10 14 17 rings", "6 18 21 22 23 24 25 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 27, 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 5 } } }