PC-Compounds ::= { { id { id cid 54683784 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 9, 34, 10, 14, 6, 10, 11, 14, 17, 32, 7, 12, 9, 13, 9, 10, 14, 18, 26, 27, 15, 28, 16, 29, 16, 30, 31, 19, 20, 25, 33, 21, 22, 23, 35, 24, 36, 37, 38, 39, 24, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -891, 10, -4 }, { 722, 10, -3 }, { -15078, 10, -4 }, { 25194, 10, -4 }, { -2009, 10, -3 }, { 30093, 10, -4 }, { 21134, 10, -4 }, { 2344, 10, -4 }, { 6871, 10, -4 }, { 11749, 10, -4 }, { 34582, 10, -4 }, { 43689, 10, -4 }, { 25989, 10, -4 }, { -11926, 10, -4 }, { 48333, 10, -4 }, { 39482, 10, -4 }, { -34217, 10, -4 }, { 38038, 10, -4 }, { -41144, 10, -4 }, { -41204, 10, -4 }, { -55058, 10, -4 }, { -33921, 10, -4 }, { -55119, 10, -4 }, { -62046, 10, -4 }, { 35974, 10, -4 }, { 43481, 10, -4 }, { 30069, 10, -4 }, { 51194, 10, -4 }, { 19519, 10, -4 }, { 58869, 10, -4 }, { 43053, 10, -4 }, { -15552, 10, -4 }, { 42677, 10, -4 }, { 1149, 10, -4 }, { -36607, 10, -4 }, { -60617, 10, -4 }, { -28279, 10, -4 }, { -27101, 10, -4 }, { -40843, 10, -4 }, { -60573, 10, -4 }, { -7288, 10, -3 }, { 38782, 10, -4 }, { 31473, 10, -4 } }, y { { -22783, 10, -4 }, { 24204, 10, -4 }, { 9518, 10, -4 }, { 1013, 10, -3 }, { -938, 10, -4 }, { -3187, 10, -4 }, { -13953, 10, -4 }, { 1179, 10, -4 }, { -1139, 10, -3 }, { 12833, 10, -4 }, { 21294, 10, -4 }, { -5797, 10, -4 }, { -27069, 10, -4 }, { 3782, 10, -4 }, { -1885, 10, -3 }, { -29493, 10, -4 }, { -178, 10, -4 }, { 23491, 10, -4 }, { -5411, 10, -4 }, { 5899, 10, -4 }, { -4567, 10, -4 }, { -11978, 10, -4 }, { 6744, 10, -4 }, { 1512, 10, -4 }, { 35008, 10, -4 }, { 19327, 10, -4 }, { 30322, 10, -4 }, { 2014, 10, -4 }, { -35767, 10, -4 }, { -20674, 10, -4 }, { -39677, 10, -4 }, { -5404, 10, -4 }, { 15488, 10, -4 }, { -28278, 10, -4 }, { 10188, 10, -4 }, { -859, 10, -3 }, { -20664, 10, -4 }, { -4906, 10, -4 }, { -15564, 10, -4 }, { 11474, 10, -4 }, { 217, 10, -3 }, { 36027, 10, -4 }, { 43564, 10, -4 } }, z { { -5729, 10, -4 }, { -7306, 10, -4 }, { -19915, 10, -4 }, { -3244, 10, -4 }, { 583, 10, -4 }, { -1567, 10, -4 }, { -2483, 10, -4 }, { -6771, 10, -4 }, { -5148, 10, -4 }, { -5803, 10, -4 }, { -2247, 10, -4 }, { 989, 10, -4 }, { -819, 10, -4 }, { -9557, 10, -4 }, { 2612, 10, -4 }, { 171, 10, -3 }, { 1264, 10, -4 }, { 12106, 10, -4 }, { 12181, 10, -4 }, { -9167, 10, -4 }, { 12667, 10, -4 }, { 23496, 10, -4 }, { -8681, 10, -4 }, { 2236, 10, -4 }, { 18594, 10, -4 }, { -832, 10, -3 }, { -653, 10, -3 }, { 1568, 10, -4 }, { -1603, 10, -4 }, { 4512, 10, -4 }, { 2913, 10, -4 }, { 8509, 10, -4 }, { 17793, 10, -4 }, { 2024, 10, -4 }, { -17954, 10, -4 }, { 21095, 10, -4 }, { 1994, 10, -3 }, { 28332, 10, -4 }, { 31196, 10, -4 }, { -16797, 10, -4 }, { 2613, 10, -4 }, { 2902, 10, -3 }, { 13682, 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 "0342688800000002" }, { 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 { 86373, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40621, 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 { "10 15 18187077365735451858", "10076449 9 18200037227904518446", "10165383 225 18336834212255978836", "10670039 82 15195023651024437889", "11045977 3 18187087230405197811", "11595378 159 15913048643244799931", "11796584 16 15864078688792597467", "12035758 1 18267281228601883282", "12166972 35 17774720861964435282", "12236239 1 17489863821999199471", "12390115 104 17767125680922775888", "12596602 18 17632017567441341259", "12616971 3 17917706890579954645", "13140716 1 18267571572411902290", "13402501 40 17968382251648806627", "13533116 47 18412546505075533737", "13583140 156 18058448892945956017", "13878862 14 18268690797354394717", "13899415 154 18342465807712593998", "13955234 65 18413383242135577410", "14178342 30 17978500164116644222", "14341114 176 18259994773080787557", "14386348 63 17894918399513468935", "14739800 52 16772937238016756368", "14790565 3 17540550436235762996", "14849402 71 18343300414290043448", "14955137 171 18272376313618848390", "15142526 21 17556284404558238928", "15238133 3 16630250233766799099", "15475509 35 17241032216157235586", "15475509 84 18129385890924601520", "15880784 105 18341895212580547443", "17844677 252 18340491075938707661", "17913733 40 18269549593366229888", "1813 80 17773325530564773590", "18785283 64 18335418011066529548", "1979834 28 18262518207690099972", "20028762 73 18272084994319249951", "21033648 29 17967802843712672445", "21033650 10 14835864879297772243", "21065201 7 17095525076335435171", "21267235 1 18265897956922463494", "22122407 14 17988374693547224185", "22182313 1 18042384898819881212", "23557571 272 17530961341762847101", "23559900 14 17821733810125074359", "23845131 108 18195520613750579706", "239999 70 17748829626778171344", "3004659 81 16008757913675641951", "3178227 256 18410294718726888794", "3421961 26 18408323259427743038", "350125 39 18410011001297656452", "4015057 19 18336258025207576013", "465052 167 18336551516923038998", "474 4 17845366828980075352", "5104073 3 18412548743043866635", "5895379 119 15195301823487399872", "6823239 73 17676496046478555496", "9709674 26 17895486929067179899", "9777508 108 18048599510639702826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 1274, 10, -2 }, { 311, 10, -2 }, { 148, 10, -2 }, { 1427, 10, -2 }, { 81, 10, -2 }, { -57, 10, -2 }, { -43, 10, -2 }, { -342, 10, -2 }, { -65, 10, -1 }, { -98, 10, -2 }, { 121, 10, -2 }, { 49, 10, -2 }, { 199, 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 { 1059118, 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 { 2639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 15, 27, 22, 16, 21, 5, 11, 14, 19, 26, 24, 18, 13, 10, 8, 3, 12, 9, 20, 7, 1, 4, 23, 25, 17 } } } } }, 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 { "38", "1 -0.53", "10 0.62", "11 0.44", "12 -0.15", "13 -0.15", "14 0.62", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.29", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.3", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { 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 { 5, 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 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 5 donor", "6 17 19 20 21 23 24 rings", "6 4 6 7 8 9 10 rings", "6 6 7 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 7 } } }