PC-Compounds ::= { { id { id cid 43518587 }, 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 }, element { cl, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 17, 15, 5, 6, 8, 11, 20, 9, 10, 12, 26, 27, 9, 13, 10, 12, 15, 16, 14, 14, 21, 22, 17, 18, 23, 19, 19, 24, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -56004, 10, -4 }, { -28215, 10, -4 }, { 34786, 10, -4 }, { -5122, 10, -4 }, { 21147, 10, -4 }, { 41874, 10, -4 }, { 46975, 10, -4 }, { 7727, 10, -4 }, { 19551, 10, -4 }, { 32727, 10, -4 }, { -17844, 10, -4 }, { 34507, 10, -4 }, { 9733, 10, -4 }, { 22564, 10, -4 }, { -29295, 10, -4 }, { -18924, 10, -4 }, { -41827, 10, -4 }, { -31456, 10, -4 }, { -42907, 10, -4 }, { -5122, 10, -4 }, { 1204, 10, -4 }, { 23056, 10, -4 }, { -10194, 10, -4 }, { -32302, 10, -4 }, { -52604, 10, -4 }, { 47913, 10, -4 }, { 55286, 10, -4 } }, y { { -7667, 10, -4 }, { -17022, 10, -4 }, { -21779, 10, -4 }, { -6047, 10, -4 }, { -20024, 10, -4 }, { -10347, 10, -4 }, { 18296, 10, -4 }, { -512, 10, -4 }, { -7445, 10, -4 }, { -1294, 10, -4 }, { -474, 10, -4 }, { 11991, 10, -4 }, { 12746, 10, -4 }, { 18736, 10, -4 }, { -6194, 10, -4 }, { 10782, 10, -4 }, { -66, 10, -3 }, { 16319, 10, -4 }, { 10597, 10, -4 }, { -16175, 10, -4 }, { 18878, 10, -4 }, { 29071, 10, -4 }, { 15322, 10, -4 }, { 25056, 10, -4 }, { 15015, 10, -4 }, { 26061, 10, -4 }, { 13011, 10, -4 } }, z { { -7999, 10, -4 }, { -11676, 10, -4 }, { 7264, 10, -4 }, { -945, 10, -4 }, { 5667, 10, -4 }, { 3993, 10, -4 }, { -5112, 10, -4 }, { -1809, 10, -4 }, { 137, 10, -3 }, { 307, 10, -4 }, { 1719, 10, -4 }, { -3972, 10, -4 }, { -6061, 10, -4 }, { -7098, 10, -4 }, { -3822, 10, -4 }, { 9886, 10, -4 }, { -1195, 10, -4 }, { 12512, 10, -4 }, { 6972, 10, -4 }, { -29, 10, -4 }, { -895, 10, -3 }, { -10531, 10, -4 }, { 14496, 10, -4 }, { 18907, 10, -4 }, { 9115, 10, -4 }, { -11539, 10, -4 }, { -2767, 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 "02980A7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 655979, 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 { 45845, 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 { "10062212 137 18272086080981683675", "10616163 171 18271810176293349751", "10912923 1 18343586226808500945", "11471102 20 18259704510453205388", "11578080 2 18125690505395188649", "12107183 9 17763748693596386393", "12236239 1 18342739610991399541", "12553582 1 17971748870591243858", "12670546 56 18343580741797984809", "12788726 201 17918000486123134153", "13167823 11 18413108346827276143", "13533116 47 18411696591240682883", "14251717 144 18333730217372536090", "14386348 63 16298389058639540985", "14739800 52 17846203510812082608", "14790565 3 17971488531412646564", "15196674 1 18410013213010569765", "15375358 24 16587742057627622337", "15442244 35 18265899055695015176", "15536298 74 18412267224906225928", "15669948 3 17917709128152498639", "17349148 13 18131628972301971103", "17492 89 18341899558781957207", "17834072 33 18411418423093144151", "1813 80 18118131264691733158", "18186145 218 17312824861682673986", "18681886 176 17917711331655357044", "19050596 39 18413390921109659169", "200 152 18412541029266459893", "20279233 1 16298386872495958177", "20511986 3 18341314648296247737", "20612939 158 18187368735857727172", "20645477 70 18114175320106271694", "20715895 44 17837212576525092537", "21065198 48 18413110541518615289", "21267235 1 18411990138969646239", "2255824 54 18333739017913428462", "22646028 1 18341892983064882569", "23048698 100 18407478855782569545", "23402539 116 17917702488544535181", "23402655 69 18410576197059868676", "23557571 272 16343716434380245601", "23559900 14 18335418010311947953", "23598291 2 18340210682765929503", "29717793 49 18201999898143686583", "312423 11 18340499897490056771", "34797466 226 16701746063584467600", "3545911 37 18334579091783161773", "474 4 18115592680931284508", "5104073 3 18411141324893908713", "573450 72 18130786720656991321", "602551 16 16200141149183369295", "67856867 119 18341323491744751696", "77492 1 18342740710503020809", "8272917 22 18334017194202203742", "9709674 26 18341902852937288711", "9981440 41 17617371131561419696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35981, 10, -2 }, { 1062, 10, -2 }, { 201, 10, -2 }, { 98, 10, -2 }, { 404, 10, -2 }, { 15, 10, -2 }, { 5, 10, -2 }, { 24, 10, -2 }, { -83, 10, -2 }, { -143, 10, -2 }, { 14, 10, -2 }, { 52, 10, -2 }, { -1, 10, -1 }, { -207, 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 { 781903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1969, 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, 7, 26, 25, 8, 2, 21, 22, 3, 13, 19, 9, 4, 14, 20, 10, 16, 11, 15, 12, 18, 17, 6, 23, 5, 29, 28, 27, 30, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { 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 { 2, 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 { "9", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 6 } } }