PC-Compounds ::= { { id { id cid 71204391 }, 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 }, element { o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 18, 5, 17, 13, 18, 34, 5, 8, 9, 20, 6, 7, 10, 11, 12, 21, 22, 23, 24, 25, 26, 14, 27, 15, 28, 16, 29, 15, 16, 17, 30, 31, 32, 33, 19, 35, 36, 37 }, order { double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -46218, 10, -4 }, { 39471, 10, -4 }, { -38167, 10, -4 }, { 20984, 10, -4 }, { 26088, 10, -4 }, { 17395, 10, -4 }, { 3121, 10, -4 }, { 23743, 10, -4 }, { 26572, 10, -4 }, { 22781, 10, -4 }, { -5096, 10, -4 }, { -2424, 10, -4 }, { -24402, 10, -4 }, { 36503, 10, -4 }, { -18858, 10, -4 }, { -16185, 10, -4 }, { 44343, 10, -4 }, { -47923, 10, -4 }, { -61729, 10, -4 }, { 10117, 10, -4 }, { 3449, 10, -3 }, { 19399, 10, -4 }, { 1936, 10, -3 }, { 37455, 10, -4 }, { 22193, 10, -4 }, { 2426, 10, -3 }, { 16439, 10, -4 }, { -92, 10, -3 }, { 3843, 10, -4 }, { 40923, 10, -4 }, { -24567, 10, -4 }, { -2037, 10, -3 }, { 551, 10, -2 }, { -41432, 10, -4 }, { -69111, 10, -4 }, { -62159, 10, -4 }, { -64119, 10, -4 } }, y { { 971, 10, -4 }, { 2648, 10, -4 }, { -338, 10, -4 }, { 17829, 10, -4 }, { 3811, 10, -4 }, { -6957, 10, -4 }, { -5256, 10, -4 }, { 25958, 10, -4 }, { 25258, 10, -4 }, { -19741, 10, -4 }, { -4111, 10, -4 }, { -4761, 10, -4 }, { -1977, 10, -4 }, { -21344, 10, -4 }, { -2471, 10, -4 }, { -3122, 10, -4 }, { -9932, 10, -4 }, { 975, 10, -4 }, { 2561, 10, -4 }, { 18089, 10, -4 }, { 27115, 10, -4 }, { 21013, 10, -4 }, { 35967, 10, -4 }, { 26385, 10, -4 }, { 35265, 10, -4 }, { 1981, 10, -3 }, { -28559, 10, -4 }, { -4467, 10, -4 }, { -5627, 10, -4 }, { -31212, 10, -4 }, { -1656, 10, -4 }, { -2751, 10, -4 }, { -10639, 10, -4 }, { -79, 10, -4 }, { 3255, 10, -4 }, { 11679, 10, -4 }, { -6078, 10, -4 } }, z { { 15724, 10, -4 }, { 2178, 10, -4 }, { -6397, 10, -4 }, { -315, 10, -4 }, { 651, 10, -4 }, { -3, 10, -3 }, { -1666, 10, -4 }, { 1246, 10, -3 }, { -12582, 10, -4 }, { 917, 10, -4 }, { 9548, 10, -4 }, { -14456, 10, -4 }, { -4819, 10, -4 }, { 2494, 10, -4 }, { 7971, 10, -4 }, { -16033, 10, -4 }, { 3062, 10, -4 }, { 3576, 10, -4 }, { -2283, 10, -4 }, { -155, 10, -3 }, { 14254, 10, -4 }, { 21219, 10, -4 }, { 11713, 10, -4 }, { -11996, 10, -4 }, { -13386, 10, -4 }, { -21803, 10, -4 }, { 448, 10, -4 }, { 19584, 10, -4 }, { -23302, 10, -4 }, { 3255, 10, -4 }, { 17114, 10, -4 }, { -26059, 10, -4 }, { 4283, 10, -4 }, { -16035, 10, -4 }, { 5755, 10, -4 }, { -8306, 10, -4 }, { -8549, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E7E2700000001" }, { 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 { 603515, 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 { 30446, 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 { "10354089 29 18343584035926962170", "10688039 33 18187364277133794812", "11045977 3 18187369843970033947", "11405975 8 18408605885609001507", "11471102 20 18408602561203872842", "12236239 1 17703787016181256758", "12403259 415 17313096450035033693", "12616971 3 18131912663824684775", "12633257 1 17387117853223359288", "13134695 92 18342448232416502112", "13140716 1 18265324200524772714", "13583140 156 18341055237104438211", "13675066 3 17603590742414453999", "14115302 16 17346593097207702086", "14289901 80 18335140942530897555", "14341114 176 18409172086657148899", "15342168 16 18116716420195375004", "15806764 133 17822282444878665269", "16945 1 18410003360867003438", "17834072 33 18343297111443978535", "17980427 23 15768620188976099520", "1813 80 18128830633826923134", "18186145 218 18114450228199137175", "18785283 64 17968661648151288652", "20645476 183 17631728391097918903", "21033648 29 17895741955456083333", "21033650 10 16199613332194284785", "21041028 32 18340482249606977356", "21267235 1 18341334379998608206", "21503847 285 18259703389256023781", "22289505 5 18335413517939998532", "22854114 111 18271240633432850688", "23402539 116 18272644615951330877", "23557571 272 14908190724133895712", "23559900 14 18113340825113959555", "31174 14 18187078447260049902", "3286 77 18187646860206221255", "3411729 13 15648198449607015620", "3472631 163 16343692283567936184", "474 4 18268143347779591360", "495365 180 18337105765113800474", "5104073 3 18340202002890687331", "5895379 119 15697457571295884840", "7495541 125 17603308154708956242", "77492 1 17775277283746777998", "81228 2 17760930646017056522", "8272917 22 18412267220353010406", "84936 182 17628904927174822416", "9971528 1 18059574655493050650", "9981440 41 17194575912790171552", "9999458 23 18113619001751121670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37518, 10, -2 }, { 103, 10, -1 }, { 21, 10, -1 }, { 126, 10, -2 }, { 1429, 10, -2 }, { 114, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { -155, 10, -2 }, { -376, 10, -2 }, { -9, 10, -2 }, { 51, 10, -2 }, { 31, 10, -2 }, { -27, 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 { 796939, 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 { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 { "23", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.57", "19 0.06", "2 -0.62", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "4 0.14", "5 0.17" } }, { 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 { 4, 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 2 acceptor", "1 3 donor", "3 4 8 9 hydrophobe", "6 2 5 6 10 14 17 rings", "6 7 11 12 13 15 16 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 10 } } }