PC-Compounds ::= { { id { id cid 54687713 }, 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 { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 9, 13, 8, 30, 10, 13, 8, 9, 12, 8, 10, 13, 14, 11, 17, 18, 15, 22, 16, 23, 16, 24, 25, 19, 20, 26, 21, 27, 21, 28, 29 }, order { single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, 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 { { -35907, 10, -4 }, { 15836, 10, -4 }, { 11097, 10, -4 }, { -13294, 10, -4 }, { -5963, 10, -4 }, { 25123, 10, -4 }, { 1524, 10, -4 }, { 11737, 10, -4 }, { 26689, 10, -4 }, { -11838, 10, -4 }, { -23268, 10, -4 }, { 3655, 10, -3 }, { 3248, 10, -4 }, { 38962, 10, -4 }, { 48934, 10, -4 }, { 5013, 10, -3 }, { -34566, 10, -4 }, { -22506, 10, -4 }, { -45102, 10, -4 }, { -33043, 10, -4 }, { -44342, 10, -4 }, { 36025, 10, -4 }, { 39846, 10, -4 }, { 57653, 10, -4 }, { 59752, 10, -4 }, { -13819, 10, -4 }, { -53977, 10, -4 }, { -32458, 10, -4 }, { -52546, 10, -4 }, { 1981, 10, -4 } }, y { { 9865, 10, -4 }, { 17504, 10, -4 }, { -23566, 10, -4 }, { -12222, 10, -4 }, { 21214, 10, -4 }, { -5026, 10, -4 }, { -1295, 10, -4 }, { -9904, 10, -4 }, { 862, 10, -3 }, { -6201, 10, -4 }, { -3907, 10, -4 }, { -13087, 10, -4 }, { 1324, 10, -3 }, { 14258, 10, -4 }, { -759, 10, -3 }, { 6058, 10, -4 }, { 3239, 10, -4 }, { -9125, 10, -4 }, { 5169, 10, -4 }, { -7196, 10, -4 }, { -48, 10, -4 }, { -23786, 10, -4 }, { 24924, 10, -4 }, { -14023, 10, -4 }, { 10274, 10, -4 }, { -14782, 10, -4 }, { 10715, 10, -4 }, { -11271, 10, -4 }, { 145, 10, -3 }, { -26006, 10, -4 } }, z { { 20099, 10, -4 }, { -852, 10, -4 }, { 5679, 10, -4 }, { 19915, 10, -4 }, { 4536, 10, -4 }, { 349, 10, -4 }, { 5403, 10, -4 }, { 3981, 10, -4 }, { -2071, 10, -4 }, { 9353, 10, -4 }, { 228, 10, -4 }, { -681, 10, -4 }, { 3116, 10, -4 }, { -5628, 10, -4 }, { -4226, 10, -4 }, { -6733, 10, -4 }, { 4207, 10, -4 }, { -12685, 10, -4 }, { -4728, 10, -4 }, { -2162, 10, -3 }, { -17642, 10, -4 }, { 1193, 10, -4 }, { -7468, 10, -4 }, { -5023, 10, -4 }, { -9476, 10, -4 }, { -15954, 10, -4 }, { -1785, 10, -4 }, { -3167, 10, -3 }, { -24599, 10, -4 }, { 7992, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034277E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 75731, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30473, 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 17167864124033479877", "10366900 7 15068622738266006057", "10498660 4 16371827588101006149", "10646746 165 15429751791779564420", "11471102 20 18334857216843572100", "11543360 7 16917070005325065176", "11796584 16 15625956278902307358", "12236239 1 18060422404479774611", "12403259 415 17385731291724623382", "12730499 353 17821725010227831627", "12969540 114 18260260876126946462", "13583140 156 16226046721186705344", "13760787 5 18409454674215044508", "16945 1 18261103058809648459", "17349148 13 18334571313924436592", "18186145 218 17967529081911448138", "18219364 16 17822297907056199425", "19489759 90 15841555141415657681", "19862831 5 18341888610466448007", "200 152 18201720652344750756", "20511986 3 17845638292514067172", "20645477 56 16877947165273814470", "20645477 70 18335144168072909946", "21033648 29 17312816099912856732", "221357 26 18335689538762080149", "231179 274 17312816082969941732", "23402539 116 18343304764896014084", "23402655 69 18411415077324436477", "23493267 7 16877940559503447736", "23557571 272 16009040453582565679", "23559900 14 18187650228441574720", "25 1 18114174233463585211", "34797466 226 15769495430175319288", "602551 16 16271922722984895012", "633830 44 18340222829350355990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41056, 10, -2 }, { 99, 10, -1 }, { 173, 10, -2 }, { 158, 10, -2 }, { 359, 10, -2 }, { 27, 10, -2 }, { 23, 10, -2 }, { -44, 10, -2 }, { -346, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { -15, 10, -1 }, { -28, 10, -2 }, { -179, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 904112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 14, 7, 4, 3, 11, 10, 13, 8, 5, 12, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.18", "10 0.47", "11 0.09", "12 -0.15", "13 0.71", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "4 -0.57", "5 -0.57", "6 0.03", "7 0.03", "8 0.05", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 11 17 18 19 20 21 rings", "6 2 6 7 8 9 13 rings", "6 6 9 12 14 15 16 rings" } } }, count { heavy-atom 21, 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 4 } } }