PC-Compounds ::= { { id { id cid 54729359 }, 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 }, element { s, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 12, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21 }, aid2 { 13, 14, 18, 18, 19, 33, 20, 12, 13, 10, 20, 30, 10, 11, 13, 12, 16, 17, 22, 14, 15, 18, 15, 19, 23, 24, 25, 26, 27, 28, 29, 31, 21, 21, 32 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 31, 32, 33 }, conformers { { x { { -2131, 10, -4 }, { -3603, 10, -4 }, { -3592, 10, -4 }, { -31718, 10, -4 }, { -44832, 10, -4 }, { 2185, 10, -3 }, { -22287, 10, -4 }, { 1789, 10, -4 }, { 43817, 10, -4 }, { -12323, 10, -4 }, { 9798, 10, -4 }, { 28946, 10, -4 }, { 8479, 10, -4 }, { -15876, 10, -4 }, { 23641, 10, -4 }, { 48926, 10, -4 }, { 48982, 10, -4 }, { 4238, 10, -4 }, { -29359, 10, -4 }, { -35732, 10, -4 }, { -39014, 10, -4 }, { 4848, 10, -3 }, { 30101, 10, -4 }, { 45201, 10, -4 }, { 45644, 10, -4 }, { 59872, 10, -4 }, { 45258, 10, -4 }, { 59928, 10, -4 }, { 45742, 10, -4 }, { -19589, 10, -4 }, { 12196, 10, -4 }, { -49525, 10, -4 }, { -41351, 10, -4 } }, y { { 23923, 10, -4 }, { -2985, 10, -3 }, { -29842, 10, -4 }, { 31748, 10, -4 }, { -14053, 10, -4 }, { 12389, 10, -4 }, { -9195, 10, -4 }, { -1653, 10, -4 }, { 2453, 10, -4 }, { 492, 10, -4 }, { -13264, 10, -4 }, { 906, 10, -4 }, { 10553, 10, -4 }, { 1383, 10, -3 }, { -11868, 10, -4 }, { 9654, 10, -4 }, { 9617, 10, -4 }, { -27158, 10, -4 }, { 18218, 10, -4 }, { -5779, 10, -4 }, { 888, 10, -3 }, { -7494, 10, -4 }, { -20596, 10, -4 }, { 19944, 10, -4 }, { 4432, 10, -4 }, { 10016, 10, -4 }, { 19905, 10, -4 }, { 9981, 10, -4 }, { 4367, 10, -4 }, { -18969, 10, -4 }, { -34669, 10, -4 }, { 1156, 10, -3 }, { 33113, 10, -4 } }, z { { 37, 10, -4 }, { -10825, 10, -4 }, { 10857, 10, -4 }, { 3, 10, -4 }, { -39, 10, -4 }, { 22, 10, -4 }, { -9, 10, -4 }, { 15, 10, -4 }, { -29, 10, -4 }, { 8, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 24, 10, -4 }, { 13, 10, -4 }, { -4, 10, -4 }, { -12635, 10, -4 }, { 12576, 10, -4 }, { 11, 10, -4 }, { 1, 10, -4 }, { -19, 10, -4 }, { -15, 10, -4 }, { -54, 10, -4 }, { -17, 10, -4 }, { -13176, 10, -4 }, { -2169, 10, -3 }, { -12722, 10, -4 }, { 13165, 10, -4 }, { 12614, 10, -4 }, { 2163, 10, -3 }, { -15, 10, -4 }, { 1, 10, -3 }, { -26, 10, -4 }, { -7, 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 "03431A8F00000001" }, { 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 { 436639, 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 { 40741, 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 { "10319926 262 18198600303608533016", "10411042 1 17689999363750092722", "10498660 4 18338800018138400876", "10616163 171 18410857625203226637", "10906281 52 18262535731694270153", "10967382 1 18338516322467970947", "1100329 8 18121497118396287339", "11132069 177 18336264557019597680", "11578080 2 16664017180543156582", "12236239 1 17821726152905332080", "12390115 104 18272385147912941016", "12403814 3 17458617952037345796", "12839892 36 18264752299537922330", "13140716 1 17977097191258110474", "13862211 1 18338792432978145166", "14178342 30 18337669694346639177", "14223421 5 18121781625698913245", "14787075 74 18130217280565211872", "14790565 3 18338247041009740276", "15042514 8 18193557985057370275", "15196674 1 18338797818887817606", "15209289 33 18341331184025553049", "15536298 74 18270400477905744430", "16752209 62 18410013260386806032", "16945 1 18266740357962207844", "17980427 23 17676499344850337917", "18186145 218 17989212529696589672", "19591789 44 18411981377241253878", "20028762 73 17914054454640041823", "20510252 161 18272652341896350952", "20602899 9 16558761130438596094", "21267235 1 18410302431586150031", "21421861 104 17682117677580019921", "21501502 16 18265048029521332099", "21524375 3 18410291372530880410", "22182313 1 18197804209122955958", "22393880 68 18268151954919984854", "23227448 37 18127124393549112268", "2334 1 18411136922246376805", "23366157 5 17826238397758797394", "23402539 116 18341322383526820014", "23557571 272 18271820020547965012", "23559900 14 17982163418838109258", "2748010 2 18339085899482031623", "2871803 45 18410851058398736767", "34934 24 18339636729728963445", "350125 39 18410296943051125017", "43471831 8 18335979766465284738", "474229 33 18410572915715416779", "4990 188 17988089902755195924", "5104073 3 18339079272358063704", "5486654 2 18410296951540410727", "58051976 378 18411979148285278261", "59755656 215 18411418427900158935", "6138700 20 18050856520739497358", "7364860 26 17909547259844579142", "9709674 26 18410581664579733462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39977, 10, -2 }, { 844, 10, -2 }, { 309, 10, -2 }, { 84, 10, -2 }, { 399, 10, -2 }, { 115, 10, -2 }, { 0, 10, 0 }, { -308, 10, -2 }, { 1, 10, -2 }, { -183, 10, -2 }, { 0, 10, 0 }, { 78, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 868884, 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 { 2218, 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, 2, 3, 4 } } } } }, 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 { "22", "1 -0.08", "10 0.06", "11 -0.14", "12 0.17", "13 0.3", "14 -0.01", "15 -0.15", "18 0.82", "19 0.12", "2 -0.34", "20 0.62", "21 -0.14", "23 0.15", "3 -0.34", "30 0.37", "32 0.15", "33 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "9 0.14" } }, { 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 { "8", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 9 16 17 hydrophobe", "5 1 8 10 13 14 rings", "6 6 8 11 12 13 15 rings", "6 7 10 14 19 20 21 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 44 } } }