PC-Compounds ::= { { id { id cid 68827660 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 14, 18, 6, 7, 11, 18, 20, 38, 19, 22, 9, 10, 8, 14, 9, 13, 29, 12, 30, 15, 31, 15, 16, 17, 19, 18, 32, 33, 34, 35, 21, 36, 37, 23, 24, 22, 39, 40, 26, 41, 27, 42, 26, 27, 28, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 12384, 10, -4 }, { -12795, 10, -4 }, { 28973, 10, -4 }, { -11739, 10, -4 }, { -13657, 10, -4 }, { 34109, 10, -4 }, { 16493, 10, -4 }, { 13683, 10, -4 }, { 24788, 10, -4 }, { 47065, 10, -4 }, { 35893, 10, -4 }, { 53887, 10, -4 }, { 1458, 10, -4 }, { 8175, 10, -4 }, { 48096, 10, -4 }, { 67524, 10, -4 }, { -6981, 10, -4 }, { -7004, 10, -4 }, { -2301, 10, -4 }, { -25253, 10, -4 }, { -18753, 10, -4 }, { -21608, 10, -4 }, { -28439, 10, -4 }, { -35398, 10, -4 }, { -51919, 10, -4 }, { -41773, 10, -4 }, { -48731, 10, -4 }, { -66176, 10, -4 }, { 25916, 10, -4 }, { 51273, 10, -4 }, { 3134, 10, -3 }, { 53713, 10, -4 }, { 74779, 10, -4 }, { 71089, 10, -4 }, { 67428, 10, -4 }, { -4564, 10, -4 }, { 3879, 10, -4 }, { -4944, 10, -4 }, { -25493, 10, -4 }, { -30673, 10, -4 }, { -20627, 10, -4 }, { -33644, 10, -4 }, { -4413, 10, -3 }, { -56555, 10, -4 }, { -70352, 10, -4 }, { -72195, 10, -4 }, { -67118, 10, -4 } }, y { { -9366, 10, -4 }, { 2591, 10, -4 }, { -3929, 10, -4 }, { -10554, 10, -4 }, { 33303, 10, -4 }, { 3331, 10, -4 }, { 1016, 10, -4 }, { 11355, 10, -4 }, { 12824, 10, -4 }, { -219, 10, -4 }, { -14359, 10, -4 }, { -10315, 10, -4 }, { 18881, 10, -4 }, { -4076, 10, -4 }, { -17686, 10, -4 }, { -14558, 10, -4 }, { 19234, 10, -4 }, { -3575, 10, -4 }, { 26022, 10, -4 }, { -12189, 10, -4 }, { 26613, 10, -4 }, { 33408, 10, -4 }, { -19628, 10, -4 }, { -6359, 10, -4 }, { -15412, 10, -4 }, { -21239, 10, -4 }, { -797, 10, -3 }, { -17144, 10, -4 }, { 20012, 10, -4 }, { 5313, 10, -4 }, { -19743, 10, -4 }, { -25791, 10, -4 }, { -13496, 10, -4 }, { -8531, 10, -4 }, { -25025, 10, -4 }, { 13788, 10, -4 }, { 26314, 10, -4 }, { -15119, 10, -4 }, { 27013, 10, -4 }, { 39296, 10, -4 }, { -24219, 10, -4 }, { -454, 10, -4 }, { -27072, 10, -4 }, { -3393, 10, -4 }, { -26091, 10, -4 }, { -8481, 10, -4 }, { -18143, 10, -4 } }, z { { 26278, 10, -4 }, { 23777, 10, -4 }, { 2217, 10, -4 }, { 4086, 10, -4 }, { 9021, 10, -4 }, { -8464, 10, -4 }, { 5259, 10, -4 }, { -341, 10, -3 }, { -12074, 10, -4 }, { -1323, 10, -3 }, { 8336, 10, -4 }, { -739, 10, -3 }, { -3148, 10, -4 }, { 15797, 10, -4 }, { 383, 10, -3 }, { -11908, 10, -4 }, { -14193, 10, -4 }, { 14991, 10, -4 }, { 8115, 10, -4 }, { 262, 10, -4 }, { -13646, 10, -4 }, { -1912, 10, -4 }, { -11099, 10, -4 }, { 7855, 10, -4 }, { -7272, 10, -4 }, { -14865, 10, -4 }, { 4088, 10, -4 }, { -113, 10, -2 }, { -20083, 10, -4 }, { -21566, 10, -4 }, { 16531, 10, -4 }, { 8335, 10, -4 }, { -3773, 10, -4 }, { -20331, 10, -4 }, { -15135, 10, -4 }, { -23287, 10, -4 }, { 17047, 10, -4 }, { -1958, 10, -4 }, { -22125, 10, -4 }, { -971, 10, -4 }, { -17103, 10, -4 }, { 16746, 10, -4 }, { -23727, 10, -4 }, { 10085, 10, -4 }, { -6578, 10, -4 }, { -8349, 10, -4 }, { -22167, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041A3A0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795676, 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 { 45776, 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 { "10369192 42 17055525010895159888", "104564 63 18261668195481977181", "10622 236 17971174955401842578", "11445158 3 15578141867915794724", "11578080 2 18130776872097210808", "1200032 147 14563910467130712535", "12035759 4 17749944462422154033", "12107698 1 18408323285535131476", "12166972 35 17987233512357484619", "12422481 6 17907049221350950321", "12760667 363 18411141333209666087", "12788726 201 18334852779794514411", "13004483 165 18201434817670383797", "13009979 54 18058741328837572323", "13540713 5 17606671432003099362", "13583140 156 15482395223080339546", "13631057 29 18410292485064313500", "13911987 19 17749119910654412570", "14068700 675 18411699885585990020", "14251757 5 18334858316118271359", "14347332 77 18337669711774395574", "14931854 50 17676200260655458327", "15183329 4 18260546718969605943", "15210252 30 16733535143719197061", "16752209 62 18113899334445587522", "17357779 13 18114188565732613216", "17909252 39 18410007749949287170", "1813 80 18201439224480831183", "19784866 140 18113334215217469179", "20626108 58 17845367932855099327", "20775438 99 17330812026443881519", "21033648 29 11963972454520696190", "21236236 1 18188500068993196508", "21641784 216 17968105187581884580", "221357 26 17968086556282863903", "22224240 67 10087645897106719967", "23536364 44 17967803925669638069", "23559900 14 17560794502338837035", "23622692 118 18411141325189521684", "244849 19 17273672318091181458", "25147074 1 17750229202196300898", "2838139 119 13262670487039009086", "3004659 81 18261108599549848286", "3027735 51 18337394824871464955", "427121 178 8862677818831087669", "463206 1 18338795740161433830", "70251023 43 18409448111109358034", "7164475 11 18334854970580990020", "7237137 82 18334859372759126948", "7471813 234 18410578418106658324" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 124, 10, -1 }, { 323, 10, -2 }, { 181, 10, -2 }, { 303, 10, -2 }, { 299, 10, -2 }, { 69, 10, -2 }, { -1192, 10, -2 }, { -609, 10, -2 }, { -258, 10, -2 }, { -6, 10, -1 }, { -3, 10, -2 }, { -18, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1221624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 29, 20, 52, 42, 25, 22, 39, 33, 44, 53, 21, 2, 17, 30, 51, 49, 31, 37, 36, 24, 3, 4, 34, 12, 47, 35, 9, 48, 23, 43, 28, 27, 38, 46, 7, 6, 50, 45, 15, 14, 40, 8, 11, 41, 5, 19, 26, 10, 32, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.11", "11 -0.18", "12 -0.14", "13 0.05", "14 0.65", "15 -0.15", "16 0.14", "17 -0.15", "18 0.63", "19 0.16", "2 -0.57", "20 0.12", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 -0.2", "7 -0.24", "8 -0.05", "9 -0.15" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "5 3 6 7 8 9 rings", "6 20 23 24 25 26 27 rings", "6 3 6 10 11 12 15 rings", "6 5 13 17 19 21 22 rings" } } }, count { heavy-atom 28, 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 2 } } }