PC-Compounds ::= { { id { id cid 54694336 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 19, 8, 20, 9, 38, 15, 19, 10, 11, 12, 9, 15, 19, 13, 14, 16, 13, 23, 14, 24, 16, 25, 26, 27, 18, 28, 18, 21, 29, 22, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 15, lbottom 19, right 9, rtop 16, rbottom 3, parity opposite, type planar }, planar { left 12, ltop 6, lbottom 25, right 16, rtop 28, rbottom 9, parity opposite, 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 }, conformers { { x { { 38781, 10, -4 }, { -58461, 10, -4 }, { 19323, 10, -4 }, { 44294, 10, -4 }, { 16266, 10, -4 }, { -20053, 10, -4 }, { 29138, 10, -4 }, { -45867, 10, -4 }, { 18304, 10, -4 }, { -30968, 10, -4 }, { -22046, 10, -4 }, { -6418, 10, -4 }, { -43876, 10, -4 }, { -34952, 10, -4 }, { 42475, 10, -4 }, { 4824, 10, -4 }, { 5163, 10, -3 }, { 5382, 10, -3 }, { 2726, 10, -3 }, { -67992, 10, -4 }, { 62689, 10, -4 }, { -78171, 10, -4 }, { -29599, 10, -4 }, { -13952, 10, -4 }, { -586, 10, -3 }, { -52115, 10, -4 }, { -36459, 10, -4 }, { 2382, 10, -4 }, { 63807, 10, -4 }, { -63295, 10, -4 }, { -73007, 10, -4 }, { 62444, 10, -4 }, { 72552, 10, -4 }, { 61572, 10, -4 }, { -83188, 10, -4 }, { -73286, 10, -4 }, { -85714, 10, -4 }, { 28536, 10, -4 } }, y { { -18548, 10, -4 }, { -7876, 10, -4 }, { 25072, 10, -4 }, { 21922, 10, -4 }, { -1663, 10, -3 }, { 7753, 10, -4 }, { 3416, 10, -4 }, { -275, 10, -3 }, { 11298, 10, -4 }, { 1562, 10, -3 }, { -5367, 10, -4 }, { 13307, 10, -4 }, { 10369, 10, -4 }, { -1062, 10, -3 }, { 9812, 10, -4 }, { 5959, 10, -4 }, { -12739, 10, -4 }, { 456, 10, -4 }, { -11246, 10, -4 }, { -281, 10, -3 }, { -22793, 10, -4 }, { -13605, 10, -4 }, { 25881, 10, -4 }, { -11812, 10, -4 }, { 24164, 10, -4 }, { 16914, 10, -4 }, { -20822, 10, -4 }, { -4313, 10, -4 }, { 4638, 10, -4 }, { 14, 10, -4 }, { 5906, 10, -4 }, { -29056, 10, -4 }, { -18067, 10, -4 }, { -29262, 10, -4 }, { -16835, 10, -4 }, { -22445, 10, -4 }, { -10021, 10, -4 }, { 27969, 10, -4 } }, z { { 527, 10, -4 }, { -3772, 10, -4 }, { 76, 10, -4 }, { 1259, 10, -4 }, { -525, 10, -4 }, { -1921, 10, -4 }, { 321, 10, -4 }, { -3158, 10, -4 }, { -114, 10, -4 }, { 1759, 10, -4 }, { -6218, 10, -4 }, { -1283, 10, -4 }, { 1139, 10, -4 }, { -6837, 10, -4 }, { 1036, 10, -4 }, { -824, 10, -4 }, { 1218, 10, -4 }, { 1481, 10, -4 }, { 62, 10, -4 }, { 5561, 10, -4 }, { 1646, 10, -4 }, { 8565, 10, -4 }, { 5084, 10, -4 }, { -9515, 10, -4 }, { -163, 10, -3 }, { 3827, 10, -4 }, { -10261, 10, -4 }, { 558, 10, -4 }, { 2017, 10, -4 }, { 15067, 10, -4 }, { 1212, 10, -4 }, { -7329, 10, -4 }, { 2186, 10, -4 }, { 10406, 10, -4 }, { -617, 10, -4 }, { 12796, 10, -4 }, { 15627, 10, -4 }, { 527, 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 "034291C000000001" }, { 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 { 845681, 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 { "10299344 5 18272092708010804275", "10411042 1 18266458708073505946", "12107183 9 17766283072225266201", "12166972 35 18260833695746746764", "12236239 1 18273215309488336577", "12616971 3 17917703612950332124", "13073987 5 18341894082392452929", "13167823 11 18413103948733155932", "13533116 47 18341049704622324720", "13551218 46 18342457024145979023", "13668630 136 17676489458526374123", "13685833 64 18334859420235732491", "13862211 1 18263641776210169402", "14251757 52 14764343890273684402", "14251764 18 18273496779610761309", "14341114 176 18411419526999979005", "15196674 1 18411979148380158620", "17492 89 18195244408392935194", "17844677 252 18411142411204674724", "1813 80 17458345229866829293", "200 152 18272647939438671720", "20028762 73 18272365344082834198", "20645477 70 18410572864713613214", "21033650 10 16081644453413028773", "21065198 48 18343868805260049289", "21150785 3 16153714232045990310", "21267235 1 18412548682697870742", "21344244 181 17967820439650853066", "21623969 137 18410301324123372011", "21792934 111 18273206487974047521", "23522609 53 18123783965049058857", "23559900 14 18339070610058354105", "23569943 247 17679296365129811538", "239999 70 18272373053791054534", "3004659 81 18261108548236755912", "33532 11 18408322211872948083", "3411729 13 15840127004924148728", "34797466 226 17275392031871816012", "3545911 37 18411418436020451861", "4073 2 18115028639771086962", "4214541 1 18340484461182890413", "46194498 28 17458341983045516604", "465052 167 18413110562845642022", "5104073 3 18343579612110855961", "559249 180 18339638937210161381", "59682541 35 18411971482633630306", "999808 66 18041009457841060947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4234, 10, -1 }, { 1833, 10, -2 }, { 219, 10, -2 }, { 71, 10, -2 }, { 1622, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { -934, 10, -2 }, { -336, 10, -2 }, { -243, 10, -2 }, { -12, 10, -2 }, { 54, 10, -2 }, { -9, 10, -2 }, { 13, 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 { 901033, 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 { 2335, 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 "2011.09.13" }, value ivec { 1, 5, 4, 6, 3, 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 { "29", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.06", "18 -0.14", "19 0.71", "2 -0.36", "20 0.28", "21 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "38 0.45", "4 -0.57", "5 -0.57", "6 0.03", "7 0.03", "8 0.08", "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 { 42, 10, -1 } }, { 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 1 7 15 17 18 19 rings", "6 6 8 10 11 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }