PC-Compounds ::= { { id { id cid 95447 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 3, 23, 4, 24, 4, 5, 17, 6, 18, 7, 9, 8, 10, 11, 19, 12, 20, 13, 21, 14, 22, 15, 25, 16, 26, 15, 27, 16, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 17, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 3, bottom 6, below 18, 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 }, conformers { { x { { 2369, 10, -4 }, { -1802, 10, -4 }, { 6351, 10, -4 }, { -6199, 10, -4 }, { 15066, 10, -4 }, { -14944, 10, -4 }, { 12715, 10, -4 }, { -12766, 10, -4 }, { 25215, 10, -4 }, { -25302, 10, -4 }, { 20753, 10, -4 }, { -20946, 10, -4 }, { 33252, 10, -4 }, { -33481, 10, -4 }, { 31021, 10, -4 }, { -31302, 10, -4 }, { 12372, 10, -4 }, { -12132, 10, -4 }, { 4757, 10, -4 }, { -4756, 10, -4 }, { 27037, 10, -4 }, { -27106, 10, -4 }, { -3061, 10, -4 }, { 3404, 10, -4 }, { 19004, 10, -4 }, { -1924, 10, -3 }, { 41247, 10, -4 }, { -41542, 10, -4 }, { 37274, 10, -4 }, { -37665, 10, -4 } }, y { { -18076, 10, -4 }, { -17749, 10, -4 }, { -17466, 10, -4 }, { -17327, 10, -4 }, { -521, 10, -3 }, { -5365, 10, -4 }, { 587, 10, -3 }, { 6032, 10, -4 }, { -533, 10, -3 }, { -5576, 10, -4 }, { 17171, 10, -4 }, { 17217, 10, -4 }, { 5971, 10, -4 }, { 561, 10, -3 }, { 17222, 10, -4 }, { 17006, 10, -4 }, { -26413, 10, -4 }, { -26394, 10, -4 }, { 6164, 10, -4 }, { 6551, 10, -4 }, { -14041, 10, -4 }, { -14388, 10, -4 }, { -26068, 10, -4 }, { -25887, 10, -4 }, { 25941, 10, -4 }, { 26099, 10, -4 }, { 6011, 10, -4 }, { 5448, 10, -4 }, { 26025, 10, -4 }, { 25719, 10, -4 } }, z { { -18213, 10, -4 }, { 18314, 10, -4 }, { -4483, 10, -4 }, { 4637, 10, -4 }, { -2853, 10, -4 }, { 2926, 10, -4 }, { -10814, 10, -4 }, { 10669, 10, -4 }, { 6564, 10, -4 }, { -6414, 10, -4 }, { -9312, 10, -4 }, { 907, 10, -3 }, { 8068, 10, -4 }, { -8015, 10, -4 }, { 13, 10, -3 }, { -273, 10, -4 }, { -2466, 10, -4 }, { 2913, 10, -4 }, { -18197, 10, -4 }, { 17991, 10, -4 }, { 12788, 10, -4 }, { -12513, 10, -4 }, { -19309, 10, -4 }, { 19438, 10, -4 }, { -15476, 10, -4 }, { 15083, 10, -4 }, { 1542, 10, -3 }, { -15291, 10, -4 }, { 1305, 10, -4 }, { -1523, 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 "000174D700000001" }, { 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 { 456584, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 { "11640471 11 18410289215940391532", "12162725 195 18410569591405305505", "12491281 212 18411421738982002408", "12654903 92 17123683354168672591", "13299463 15 16630812118394283187", "13571099 52 18260263010688483375", "13764800 53 18193013700999467441", "15276787 5 15719386218088441120", "15775835 57 18410292514470110529", "15848702 105 18267284608050275799", "15852999 172 18409448089550170819", "16945 1 18338804514715679179", "17357779 13 13755498034300744429", "18186145 218 18337393742734417549", "18981168 100 18122662467371813923", "192875 21 18339344332012446981", "19765921 60 18410286987374390385", "20361792 2 10879986930817502585", "20510252 161 18048043153101845450", "21524375 3 18410572889934790656", "21947302 44 18339370664456568487", "230 275 18339089193743020556", "23419403 2 15302797055183054770", "23557571 272 17703787076242155815", "2748010 2 18268171853445561582", "305870 269 18114457847307557699", "353137 74 18412820266486218009", "4340502 62 17967820406308491545", "465052 167 8790594966702811541", "474 4 18335141947316225169", "568465 68 14707202227970794496", "6333272 397 18260269650818738353", "7364860 26 17843968035314195567", "74978 22 18113907099635662508", "7832392 63 17551522041682825809", "81228 2 17462883022098140819", "83771 10 10015581731077673981", "94968 8 10375571707962849405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 525, 10, -2 }, { 222, 10, -2 }, { 135, 10, -2 }, { 1, 10, -1 }, { 15, 10, -2 }, { 0, 10, 0 }, { -309, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 34, 10, -2 }, { -29, 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 { 681263, 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 { 1746, 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 "2012.02.08" }, value ivec { 1, 4, 2, 12, 14, 6, 5, 3, 8, 9, 15, 11, 7, 13, 10 } } } } }, 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 { "28", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.42", "30 0.15", "4 0.42", "5 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "6 5 7 9 11 13 15 rings", "6 6 8 10 12 14 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }