diff --git a/CHANGELOG.md b/CHANGELOG.md
index 9fbf5124f4..2dbff43529 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -5,7 +5,7 @@ For more detailed information about the changes see the history of the
 * move CI to GitHub Actions (#563, #567, #569)
 * add max scaling parameter to pressure correction (#565)
 * fix test dependencies for parallel ctest (#573)
-* fix multicomponent imc (#579)
+* fix multicomponent imc (#579, #581)
 
 ## Version 1.6.1 (released 21.06.20)
 * add support for cma-3 (#158) 
diff --git a/src/tools/CMakeLists.txt b/src/tools/CMakeLists.txt
index 870bd8da11..b030664a1a 100644
--- a/src/tools/CMakeLists.txt
+++ b/src/tools/CMakeLists.txt
@@ -199,6 +199,28 @@ if(ENABLE_TESTING)
   set_tests_properties(integration_Compare_csg_imc_solve_reg_output_4 PROPERTIES DEPENDS integration_Run_csg_imc_solve_reg)
   set_tests_properties(integration_Compare_csg_imc_solve_reg_output_4 PROPERTIES LABELS "csg;tools;votca;integration")
 
+  set(RUNPATH ${CMAKE_CURRENT_BINARY_DIR}/Run_csg_stat_imc_multi)
+  set(REFPATH ${CMAKE_CURRENT_SOURCE_DIR}/references/LJ1-LJ2/smaller_system)
+  file(MAKE_DIRECTORY ${RUNPATH})
+  execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${REFPATH}/LJ1-LJ1.dist.tgt ${RUNPATH}/LJ1-LJ1.dist.tgt)
+  execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${REFPATH}/LJ1-LJ2.dist.tgt ${RUNPATH}/LJ1-LJ2.dist.tgt)
+  execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${REFPATH}/LJ2-LJ2.dist.tgt ${RUNPATH}/LJ2-LJ2.dist.tgt)
+  add_test(NAME integration_Run_csg_stat_imc_multi
+    COMMAND csg_stat --top ${REFPATH}/topol.xml --trj ${REFPATH}/traj.gro --do-imc
+                   --options ${REFPATH}/settings_imc.xml
+    WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Run_csg_stat_imc_multi PROPERTIES LABELS "csg;tools;votca;integration")
+  set_tests_properties(integration_Run_csg_stat_imc_multi PROPERTIES DEPENDS integration_Run_gmx_mdrun_multi)
+  add_test(NAME integration_Compare_csg_stat-imc_multi_output COMMAND $<TARGET_FILE:VOTCA::votca_compare> --etol ${REGRESSIONTEST_TOLERANCE} -f1 all.imc -f2 ${REFPATH}/all.imc WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output PROPERTIES DEPENDS integration_Run_csg_stat-imc)
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output PROPERTIES LABELS "csg;tools;votca;integration")
+  add_test(NAME integration_Compare_csg_stat-imc_multi_output_2 COMMAND $<TARGET_FILE:VOTCA::votca_compare> --etol ${REGRESSIONTEST_TOLERANCE} -f1 all.gmc -f2 ${REFPATH}/all.gmc WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_2 PROPERTIES DEPENDS integration_Run_csg_stat-imc)
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_2 PROPERTIES LABELS "csg;tools;votca;integration")
+  add_test(NAME integration_Compare_csg_stat-imc_multi_output_3 COMMAND ${CMAKE_COMMAND} -E compare_files all.idx ${REFPATH}/all.idx WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_3 PROPERTIES DEPENDS integration_Run_csg_stat-imc)
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_3 PROPERTIES LABELS "csg;tools;votca;integration")
+
   set(RUNPATH ${CMAKE_CURRENT_BINARY_DIR}/Run_csg_resample)
   set(REFPATH ${CMAKE_CURRENT_SOURCE_DIR}/references/csg_resample)
   file(MAKE_DIRECTORY ${RUNPATH})
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ1.dist.tgt b/src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ1.dist.tgt
new file mode 100644
index 0000000000..7c9867cb84
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ1.dist.tgt
@@ -0,0 +1,58 @@
+# Created on Sun 16 Aug 2020 03:08:18 PM MDT by junghans@pn1806404-fedora
+# called from resample_target.sh, version 1.6.1 gitid: bbbd535 (dirty)
+# settings file: '/home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/settings.xml'
+# working directory: /home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/step_001
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diff --git a/src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ2.dist.tgt b/src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ2.dist.tgt
new file mode 100644
index 0000000000..22aaf16c02
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ2.dist.tgt
@@ -0,0 +1,61 @@
+# Created on Sun 16 Aug 2020 03:08:18 PM MDT by junghans@pn1806404-fedora
+# called from resample_target.sh, version 1.6.1 gitid: bbbd535 (dirty)
+# settings file: '/home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/settings.xml'
+# working directory: /home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/step_001
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diff --git a/src/tools/references/LJ1-LJ2/smaller_system/LJ2-LJ2.dist.tgt b/src/tools/references/LJ1-LJ2/smaller_system/LJ2-LJ2.dist.tgt
new file mode 100644
index 0000000000..f04fc7e218
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/LJ2-LJ2.dist.tgt
@@ -0,0 +1,63 @@
+# Created on Sun 16 Aug 2020 03:08:18 PM MDT by junghans@pn1806404-fedora
+# called from resample_target.sh, version 1.6.1 gitid: bbbd535 (dirty)
+# settings file: '/home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/settings.xml'
+# working directory: /home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/step_001
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diff --git a/src/tools/references/LJ1-LJ2/smaller_system/all.gmc b/src/tools/references/LJ1-LJ2/smaller_system/all.gmc
new file mode 100644
index 0000000000..66caec7fe1
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+-0 1 1.25 2.75 -5 1.25 0.25 -1.25 0.75 1.25 -0.25 -2.25 0.5 -0.5 -0.75 -2 -0 0.75 0.5 -4.5 -0 0.75 1.75 5.25 3 1.75 2.75 -8 1 -2 1.5 -1.25 -3.25 -2.5 4.5 -0.25 -4.25 2.5 -1.75 -1 -1 2.25 0.5 -3.5 -1.5 2.25 2.25 3 -0 -2.25 0.75 -4.25 0.25 12 -0 -0 1 -1 -2.75 7.5 -1.5 2 2 3.5 1.25 1.5 -1.75 0.5 1.75 -1 -3.25 3 -2 -0.25 -3.5 -2.5 1 1.75 -5.5 3.25 3.5 0.75 -0.75 1.25 2 1.75 4.5 -1.75 3.75 4 0.25 -2.25 4.25 5.25 -4.25 0.75 3.75 -0.75 3.25 5.25 -4 -3.75 2.75 -7 -3 -1.5 -3 -4.5 3.5 1 4 4.5 -0.5 -0 -0 -0 0.75 4.5 4.5 -10.5 -2.25 1.5 4.5 1.5 0.5 -5.5 -1.25 -3.5 -3.25 6.5 -0 2.5 -3.5 2 1.25 -4 1 0.25 -0 -6.75 0.5 8.25 1.5 2.5 3.75 1.25 5 -0.75 2.25 4.75 0.25 4 -1 1 -1 -5.75 1.75 3 1.75 -5 -0.5 1.25 6.5 -6 0.25 -0.75 -0.5 8.5 -8 -13.5 
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/all.idx b/src/tools/references/LJ1-LJ2/smaller_system/all.idx
new file mode 100644
index 0000000000..b7a3e03cbf
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/all.idx
@@ -0,0 +1,3 @@
+LJ1-LJ1 1:54
+LJ2-LJ2 55:113
+LJ1-LJ2 114:170
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/all.imc b/src/tools/references/LJ1-LJ2/smaller_system/all.imc
new file mode 100644
index 0000000000..b8bbfb6fa6
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/all.imc
@@ -0,0 +1,170 @@
+0.32 -0.037246692
+0.33 -0.050802149
+0.34 -0.50335799
+0.35 0.063509649
+0.36 -0.41967431
+0.37 -0.50359845
+0.38 1.0049456
+0.39 -0.041168569
+0.4 0.73802462
+0.41 0.26850508
+0.42 1.7678235
+0.43 -0.27191008
+0.44 -0.10689295
+0.45 1.7736028
+0.46 0.62461767
+0.47 1.1938306
+0.48 -0.0114206
+0.49 -0.48833456
+0.5 -0.73799196
+0.51 0.49611064
+0.52 0.45707057
+0.53 1.3953457
+0.54 -0.43654557
+0.55 -0.047964654
+0.56 0.062747544
+0.57 -0.8571942
+0.58 -0.56096884
+0.59 0.20958006
+0.6 0.45495756
+0.61 -0.31926068
+0.62 -0.60067828
+0.63 -1.1266272
+0.64 -0.64268448
+0.65 -0.63745186
+0.66 1.1522991
+0.67 -1.528286
+0.68 -2.4306194
+0.69 -1.3063377
+0.7 -1.6448235
+0.71 -1.9589569
+0.72 -0.98531555
+0.73 0.013567477
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+0.75 -0.66528876
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+0.8 -1.5052487
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+0.3 -0.49314584
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+0.35 0.54510934
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+0.41 0.89248668
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+0.49 0.025750403
+0.5 0.67978124
+0.51 1.0627687
+0.52 1.4208086
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+0.55 -0.13685086
+0.56 -0.10356625
+0.57 -0.076602298
+0.58 -1.5508086
+0.59 2.4846005
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+0.8 -0.67023658
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+0.29 -0.0054016315
+0.3 -0.13903171
+0.31 0.11189688
+0.32 -0.4550494
+0.33 2.8723165
+0.34 -0.90420831
+0.35 0.079386269
+0.36 2.0673241
+0.37 1.5343666
+0.38 1.2999267
+0.39 3.2757344
+0.4 3.9308695
+0.41 2.7551219
+0.42 4.2580596
+0.43 0.45160277
+0.44 1.5850478
+0.45 1.9247772
+0.46 1.4800574
+0.47 0.74193699
+0.48 3.4681449
+0.49 0.40815923
+0.5 0.059971486
+0.51 2.1756655
+0.52 2.4942722
+0.53 0.51099344
+0.54 2.4811374
+0.55 0.64202245
+0.56 1.9992619
+0.57 2.5599058
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+0.59 -0.16081912
+0.6 0.59302879
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+0.62 -1.3682811
+0.63 -2.2921267
+0.64 -0.17533973
+0.65 -0.76236835
+0.66 -1.2869376
+0.67 -2.7627301
+0.68 -1.1878088
+0.69 -0.30248733
+0.7 -0.093353594
+0.71 -1.3418902
+0.72 -0.037706296
+0.73 0.78456458
+0.74 0.36711082
+0.75 -0.80676418
+0.76 0.74195333
+0.77 -1.7505492
+0.78 0.46470343
+0.79 -2.3639835
+0.8 2.4918724
+0.81 2.7935984
+0.82 -0.70435125
+0.83 3.4756907
+0.84 -1.1422363
+0.85 -2.3070618
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/grompp.mdp b/src/tools/references/LJ1-LJ2/smaller_system/grompp.mdp
new file mode 100644
index 0000000000..eac3dd5586
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/grompp.mdp
@@ -0,0 +1,29 @@
+integrator               = sd
+tinit                    = 0
+dt                       = 0.002
+nsteps                   = 3000
+
+nstxout                  = 1000
+nstvout                  = 0
+nstfout                  = 0
+nstlog                   = 0
+nstenergy                = 0
+nstxout-compressed       = 0
+
+nstlist                  = 10
+rlist                    = 1.2
+
+coulombtype              = Reaction-Field
+rcoulomb-switch          = 0
+rcoulomb                 = 1.2
+epsilon_r                = 1
+epsilon_rf               = 80
+vdw-type                 = cut-off
+rvdw-switch              = 0
+rvdw                     = 1.2
+DispCorr                 = EnerPres
+
+tc-grps                  = System
+tau_t                    = 0.5 
+ref_t                    = 85
+ld-seed                  = 1993
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/settings_imc.xml b/src/tools/references/LJ1-LJ2/smaller_system/settings_imc.xml
new file mode 100644
index 0000000000..4f562d97ec
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/settings_imc.xml
@@ -0,0 +1,41 @@
+<cg>
+   <non-bonded>
+    <name>LJ1-LJ1</name>
+    <type1>LJ1</type1>
+    <type2>LJ1</type2>
+    <min>0.32</min>
+    <max>0.85</max>
+    <step>0.01</step>
+    <inverse>
+      <imc>
+        <group>all</group>
+      </imc>
+    </inverse>
+  </non-bonded>
+  <non-bonded>
+    <name>LJ2-LJ2</name>
+    <type1>LJ2</type1>
+    <type2>LJ2</type2>
+    <min>0.27</min>
+    <max>0.85</max>
+    <step>0.01</step>
+    <inverse>
+      <imc>
+        <group>all</group>
+      </imc>
+    </inverse>
+  </non-bonded>
+   <non-bonded>
+    <name>LJ1-LJ2</name>
+    <type1>LJ1</type1>
+    <type2>LJ2</type2>
+    <min>0.29</min>
+    <max>0.85</max>
+    <step>0.01</step>
+    <inverse>
+      <imc>
+        <group>all</group>
+      </imc>
+    </inverse>
+  </non-bonded>
+</cg>
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/topol.top b/src/tools/references/LJ1-LJ2/smaller_system/topol.top
new file mode 100644
index 0000000000..c98e59ae46
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/topol.top
@@ -0,0 +1,40 @@
+;He with fictional mass and LJ parameters
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+   1        3         yes      0.5     0.5
+[ atomtypes ]
+;name  bond_type    mass    charge   ptype          sigma      epsilon
+ LJ2       2      20.00260     0.000       A   2.95600e-01  8.36800e-01
+ LJ1       18    39.94800     0.000       A    3.40100e-01  9.78638e-01
+[ bondtypes ]
+
+[ pairtypes]
+
+[ angletypes ]
+
+[ dihedraltypes ]
+
+[ nonbond_params ]
+
+[ moleculetype ]
+; moleculename nrexcl
+  LJ2            1
+[ atoms ]
+;   nr    type   resnr  residu       atom    cgnr    charge     mass
+    1     LJ2      1    LJ2            LJ2      1       0.000     4.00260
+[ moleculetype ]
+; moleculename nrexcl
+  LJ1            1
+[ atoms ]
+;   nr    type   resnr  residu       atom    cgnr   charge     mass
+    1      LJ1     2      LJ1          LJ1      1      0.000    39.94800
+
+[ system ]
+;name
+mix_LJ_fluids
+
+[ molecules ]
+;name     nmols
+LJ2        100
+LJ1        100
+
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/topol.xml b/src/tools/references/LJ1-LJ2/smaller_system/topol.xml
new file mode 100644
index 0000000000..b5524572a0
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/topol.xml
@@ -0,0 +1,11 @@
+<topology>
+  <molecules>
+    <molecule name="LJ2" nmols="100" nbeads="1">
+      <bead name="LJ2" type="LJ2" mass="20.00260" q="0" />
+    </molecule>
+    <molecule name="LJ1" nmols="100" nbeads="1">
+      <bead name="LJ1" type="LJ1" mass="39.94800" q="0" />
+    </molecule>
+  </molecules>
+</topology>
+
diff --git a/src/tools/references/LJ1-LJ2/smaller_system/traj.gro b/src/tools/references/LJ1-LJ2/smaller_system/traj.gro
new file mode 100644
index 0000000000..d2336ce503
--- /dev/null
+++ b/src/tools/references/LJ1-LJ2/smaller_system/traj.gro
@@ -0,0 +1,812 @@
+what a nice title
+  200
+    1LJ2    LJ2    1   3.340   0.705   3.448
+    2LJ2    LJ2    2   3.222   3.225   1.133
+    3LJ2    LJ2    3   1.537   3.345   4.191
+    4LJ2    LJ2    4   1.973   2.862   4.179
+    5LJ2    LJ2    5   0.502   1.243   1.238
+    6LJ2    LJ2    6   2.758   2.811   0.385
+    7LJ2    LJ2    7   1.581   1.618   2.940
+    8LJ2    LJ2    8   3.237   2.491   2.472
+    9LJ2    LJ2    9   0.099   0.832   3.106
+   10LJ2    LJ2   10   3.915   0.933   1.673
+   11LJ2    LJ2   11   2.665   1.860   3.732
+   12LJ2    LJ2   12   0.041   4.102   1.427
+   13LJ2    LJ2   13   2.801   0.237   4.106
+   14LJ2    LJ2   14   2.998   1.608   2.297
+   15LJ2    LJ2   15   1.184   3.550   3.853
+   16LJ2    LJ2   16   0.792   0.922   1.599
+   17LJ2    LJ2   17   1.735   4.248   3.612
+   18LJ2    LJ2   18   1.241   1.740   0.266
+   19LJ2    LJ2   19   1.560   1.074   3.644
+   20LJ2    LJ2   20   3.762   4.027   3.338
+   21LJ2    LJ2   21   2.840   0.357   3.795
+   22LJ2    LJ2   22   1.832   2.527   2.283
+   23LJ2    LJ2   23   2.764   0.521   0.073
+   24LJ2    LJ2   24   0.848   1.638   2.455
+   25LJ2    LJ2   25   3.411   0.392   3.662
+   26LJ2    LJ2   26   0.336   2.628   1.443
+   27LJ2    LJ2   27   2.867   1.970   0.379
+   28LJ2    LJ2   28   1.928   3.185   2.317
+   29LJ2    LJ2   29   3.055   3.698   1.445
+   30LJ2    LJ2   30   1.169   0.970   4.266
+   31LJ2    LJ2   31   2.417   2.081   3.319
+   32LJ2    LJ2   32   1.163   3.072   3.365
+   33LJ2    LJ2   33   1.361   4.008   2.226
+   34LJ2    LJ2   34   2.971   3.179   2.982
+   35LJ2    LJ2   35   0.302   0.997   2.258
+   36LJ2    LJ2   36   4.058   0.524   2.114
+   37LJ2    LJ2   37   2.896   1.675   2.689
+   38LJ2    LJ2   38   3.263   3.645   0.861
+   39LJ2    LJ2   39   2.246   2.253   2.744
+   40LJ2    LJ2   40   1.170   2.243   1.680
+   41LJ2    LJ2   41   3.801   4.090   0.859
+   42LJ2    LJ2   42   0.810   0.432   0.861
+   43LJ2    LJ2   43   3.347   1.549   3.797
+   44LJ2    LJ2   44   3.248   0.375   0.889
+   45LJ2    LJ2   45   2.482   0.507   2.156
+   46LJ2    LJ2   46   3.738   0.111   2.434
+   47LJ2    LJ2   47   4.154   3.090   2.828
+   48LJ2    LJ2   48   0.160   1.251   3.779
+   49LJ2    LJ2   49   3.198   0.761   4.108
+   50LJ2    LJ2   50   3.980   2.136   1.128
+   51LJ2    LJ2   51   3.425   1.601   0.487
+   52LJ2    LJ2   52   2.094   1.956   1.922
+   53LJ2    LJ2   53   0.560   0.906   1.391
+   54LJ2    LJ2   54   3.400   0.866   2.919
+   55LJ2    LJ2   55   2.540   0.713   1.425
+   56LJ2    LJ2   56   1.547   4.240   1.380
+   57LJ2    LJ2   57   2.360   4.165   4.211
+   58LJ2    LJ2   58   3.499   0.962   3.241
+   59LJ2    LJ2   59   0.156   1.648   2.954
+   60LJ2    LJ2   60   0.737   2.210   3.511
+   61LJ2    LJ2   61   3.046   1.650   3.344
+   62LJ2    LJ2   62   2.784   1.351   2.533
+   63LJ2    LJ2   63   0.212   2.713   0.133
+   64LJ2    LJ2   64   1.671   2.403   1.210
+   65LJ2    LJ2   65   4.165   2.713   1.063
+   66LJ2    LJ2   66   4.011   3.175   1.697
+   67LJ2    LJ2   67   0.027   3.108   2.156
+   68LJ2    LJ2   68   0.262   2.354   0.895
+   69LJ2    LJ2   69   3.430   3.948   3.910
+   70LJ2    LJ2   70   2.542   4.141   2.098
+   71LJ2    LJ2   71   1.503   3.169   0.875
+   72LJ2    LJ2   72   1.441   2.520   4.067
+   73LJ2    LJ2   73   2.073   1.056   1.627
+   74LJ2    LJ2   74   2.479   0.554   0.533
+   75LJ2    LJ2   75   1.291   3.836   2.644
+   76LJ2    LJ2   76   1.263   2.252   1.967
+   77LJ2    LJ2   77   3.431   2.839   1.528
+   78LJ2    LJ2   78   0.951   3.040   2.669
+   79LJ2    LJ2   79   1.318   1.000   3.380
+   80LJ2    LJ2   80   3.204   3.125   3.675
+   81LJ2    LJ2   81   2.481   1.591   0.805
+   82LJ2    LJ2   82   4.260   1.507   4.025
+   83LJ2    LJ2   83   2.624   3.668   3.580
+   84LJ2    LJ2   84   1.193   3.354   0.704
+   85LJ2    LJ2   85   0.166   3.366   1.617
+   86LJ2    LJ2   86   0.962   3.932   1.060
+   87LJ2    LJ2   87   0.410   4.127   4.184
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+what a nice title
+  200
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+  195LJ1    LJ1  195   0.018   3.165   2.890
+  196LJ1    LJ1  196   2.975   0.845   3.201
+  197LJ1    LJ1  197   1.639   2.034   3.367
+  198LJ1    LJ1  198   0.723   3.128   3.327
+  199LJ1    LJ1  199   1.817   1.311   3.885
+  200LJ1    LJ1  200   2.896   3.347   4.045
+   4.30484   4.30484   4.30484   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+what a nice title
+  200
+    1LJ2    LJ2    1   4.030   1.106   3.410
+    2LJ2    LJ2    2   3.143   3.829   1.825
+    3LJ2    LJ2    3   2.087   4.001   4.258
+    4LJ2    LJ2    4   1.520   3.209   0.151
+    5LJ2    LJ2    5   0.734   0.700   1.868
+    6LJ2    LJ2    6   2.362   2.425   0.864
+    7LJ2    LJ2    7   1.211   1.084   3.071
+    8LJ2    LJ2    8   2.068   2.527   3.205
+    9LJ2    LJ2    9   1.489   1.212   3.224
+   10LJ2    LJ2   10   0.260   3.755   2.011
+   11LJ2    LJ2   11   2.790   2.053   3.046
+   12LJ2    LJ2   12   4.182   3.976   1.741
+   13LJ2    LJ2   13   3.435   0.425   0.086
+   14LJ2    LJ2   14   3.125   2.743   1.337
+   15LJ2    LJ2   15   2.041   4.209   4.025
+   16LJ2    LJ2   16   4.071   0.906   1.879
+   17LJ2    LJ2   17   1.447   3.881   3.850
+   18LJ2    LJ2   18   2.109   2.216   3.860
+   19LJ2    LJ2   19   1.460   1.517   3.120
+   20LJ2    LJ2   20   3.517   1.122   3.154
+   21LJ2    LJ2   21   3.137   0.516   0.268
+   22LJ2    LJ2   22   2.765   3.736   1.939
+   23LJ2    LJ2   23   2.402   1.268   0.408
+   24LJ2    LJ2   24   1.247   2.578   3.652
+   25LJ2    LJ2   25   3.681   0.668   0.091
+   26LJ2    LJ2   26   1.290   1.822   1.464
+   27LJ2    LJ2   27   2.906   1.313   0.702
+   28LJ2    LJ2   28   1.922   4.266   2.417
+   29LJ2    LJ2   29   2.350   1.013   1.410
+   30LJ2    LJ2   30   0.798   0.942   0.128
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+   33LJ2    LJ2   33   1.355   2.940   2.169
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+   55LJ2    LJ2   55   3.938   3.752   0.685
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+   65LJ2    LJ2   65   3.638   3.178   0.256
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+   94LJ2    LJ2   94   4.211   1.300   3.724
+   95LJ2    LJ2   95   0.111   0.988   1.889
+   96LJ2    LJ2   96   2.458   0.732   2.974
+   97LJ2    LJ2   97   3.447   2.161   4.167
+   98LJ2    LJ2   98   3.900   3.724   3.472
+   99LJ2    LJ2   99   0.387   2.835   3.531
+  100LJ2    LJ2  100   2.639   1.352   0.938
+  101LJ1    LJ1  101   3.204   4.252   4.250
+  102LJ1    LJ1  102   1.821   1.567   3.225
+  103LJ1    LJ1  103   1.389   0.955   1.492
+  104LJ1    LJ1  104   2.358   2.132   1.013
+  105LJ1    LJ1  105   1.362   2.435   3.068
+  106LJ1    LJ1  106   4.098   4.197   3.481
+  107LJ1    LJ1  107   0.602   1.124   2.128
+  108LJ1    LJ1  108   1.905   3.213   2.788
+  109LJ1    LJ1  109   0.253   4.112   1.878
+  110LJ1    LJ1  110   2.350   0.140   0.046
+  111LJ1    LJ1  111   3.906   4.145   1.758
+  112LJ1    LJ1  112   3.301   0.366   1.548
+  113LJ1    LJ1  113   0.719   3.697   3.158
+  114LJ1    LJ1  114   3.106   0.687   3.254
+  115LJ1    LJ1  115   1.241   4.271   1.569
+  116LJ1    LJ1  116   0.378   1.529   2.851
+  117LJ1    LJ1  117   2.169   1.553   3.403
+  118LJ1    LJ1  118   0.739   1.216   3.116
+  119LJ1    LJ1  119   2.295   2.775   3.067
+  120LJ1    LJ1  120   3.044   0.735   4.214
+  121LJ1    LJ1  121   2.208   2.072   2.148
+  122LJ1    LJ1  122   0.070   1.317   2.267
+  123LJ1    LJ1  123   0.260   2.694   0.012
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+  125LJ1    LJ1  125   3.325   2.296   0.296
+  126LJ1    LJ1  126   4.061   2.529   2.037
+  127LJ1    LJ1  127   1.113   3.594   2.348
+  128LJ1    LJ1  128   0.951   2.432   1.338
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+  132LJ1    LJ1  132   0.294   2.010   4.175
+  133LJ1    LJ1  133   2.749   3.871   0.328
+  134LJ1    LJ1  134   3.377   2.265   3.813
+  135LJ1    LJ1  135   3.592   1.052   1.658
+  136LJ1    LJ1  136   1.923   1.840   2.070
+  137LJ1    LJ1  137   2.921   4.187   1.573
+  138LJ1    LJ1  138   2.165   2.655   3.756
+  139LJ1    LJ1  139   3.912   1.054   2.485
+  140LJ1    LJ1  140   2.834   2.854   0.608
+  141LJ1    LJ1  141   0.971   1.045   2.030
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+  144LJ1    LJ1  144   3.677   2.487   2.025
+  145LJ1    LJ1  145   0.177   4.005   1.501
+  146LJ1    LJ1  146   2.489   1.450   1.349
+  147LJ1    LJ1  147   0.695   3.445   1.078
+  148LJ1    LJ1  148   0.236   0.415   3.437
+  149LJ1    LJ1  149   2.488   2.153   2.947
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+  151LJ1    LJ1  151   2.570   2.307   2.499
+  152LJ1    LJ1  152   3.050   1.448   1.323
+  153LJ1    LJ1  153   2.024   2.851   0.533
+  154LJ1    LJ1  154   3.696   3.192   3.609
+  155LJ1    LJ1  155   0.105   1.261   2.651
+  156LJ1    LJ1  156   2.968   3.078   3.849
+  157LJ1    LJ1  157   4.120   3.155   4.099
+  158LJ1    LJ1  158   3.172   0.849   1.106
+  159LJ1    LJ1  159   1.155   0.355   1.044
+  160LJ1    LJ1  160   1.076   0.483   2.714
+  161LJ1    LJ1  161   2.748   2.484   3.183
+  162LJ1    LJ1  162   2.553   0.925   1.659
+  163LJ1    LJ1  163   4.065   1.229   2.088
+  164LJ1    LJ1  164   2.753   1.166   0.459
+  165LJ1    LJ1  165   1.859   3.477   3.273
+  166LJ1    LJ1  166   1.308   0.684   0.110
+  167LJ1    LJ1  167   2.595   4.241   0.342
+  168LJ1    LJ1  168   0.050   3.459   1.925
+  169LJ1    LJ1  169   3.871   3.413   0.497
+  170LJ1    LJ1  170   1.356   1.507   4.016
+  171LJ1    LJ1  171   2.677   2.250   0.863
+  172LJ1    LJ1  172   0.374   1.528   2.416
+  173LJ1    LJ1  173   2.103   3.459   1.493
+  174LJ1    LJ1  174   3.151   1.875   2.801
+  175LJ1    LJ1  175   1.456   0.226   0.909
+  176LJ1    LJ1  176   1.251   1.453   0.561
+  177LJ1    LJ1  177   1.084   3.549   4.259
+  178LJ1    LJ1  178   1.711   3.276   0.616
+  179LJ1    LJ1  179   0.487   2.052   2.990
+  180LJ1    LJ1  180   3.305   0.624   0.629
+  181LJ1    LJ1  181   1.284   4.001   3.498
+  182LJ1    LJ1  182   0.450   4.094   0.342
+  183LJ1    LJ1  183   3.304   3.323   2.428
+  184LJ1    LJ1  184   0.617   3.743   2.573
+  185LJ1    LJ1  185   2.127   0.459   0.115
+  186LJ1    LJ1  186   0.773   1.323   1.201
+  187LJ1    LJ1  187   2.528   0.933   0.279
+  188LJ1    LJ1  188   2.436   0.900   1.103
+  189LJ1    LJ1  189   0.346   3.603   0.903
+  190LJ1    LJ1  190   3.642   0.507   0.413
+  191LJ1    LJ1  191   2.397   2.652   0.561
+  192LJ1    LJ1  192   4.211   3.476   0.100
+  193LJ1    LJ1  193   3.699   1.822   3.267
+  194LJ1    LJ1  194   0.308   1.685   4.011
+  195LJ1    LJ1  195   4.118   3.285   2.799
+  196LJ1    LJ1  196   3.014   1.150   3.251
+  197LJ1    LJ1  197   1.492   2.162   3.352
+  198LJ1    LJ1  198   0.784   2.882   3.392
+  199LJ1    LJ1  199   1.654   1.276   3.845
+  200LJ1    LJ1  200   2.854   3.420   3.897
+   4.30484   4.30484   4.30484   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+what a nice title
+  200
+    1LJ2    LJ2    1   3.472   0.982   3.631
+    2LJ2    LJ2    2   2.944   3.739   2.477
+    3LJ2    LJ2    3   2.240   0.029   3.764
+    4LJ2    LJ2    4   1.359   2.835   0.645
+    5LJ2    LJ2    5   0.755   0.804   2.256
+    6LJ2    LJ2    6   2.526   2.560   0.861
+    7LJ2    LJ2    7   2.167   3.959   3.982
+    8LJ2    LJ2    8   1.501   3.752   3.614
+    9LJ2    LJ2    9   1.002   1.277   3.863
+   10LJ2    LJ2   10   0.496   3.962   1.761
+   11LJ2    LJ2   11   2.461   1.899   3.316
+   12LJ2    LJ2   12   4.114   3.447   1.188
+   13LJ2    LJ2   13   3.364   0.508   4.060
+   14LJ2    LJ2   14   2.833   2.775   0.795
+   15LJ2    LJ2   15   2.415   4.091   0.120
+   16LJ2    LJ2   16   0.202   1.062   1.876
+   17LJ2    LJ2   17   1.808   4.229   3.218
+   18LJ2    LJ2   18   2.928   2.533   3.280
+   19LJ2    LJ2   19   2.151   2.270   2.970
+   20LJ2    LJ2   20   3.315   0.955   3.332
+   21LJ2    LJ2   21   3.393   0.308   0.054
+   22LJ2    LJ2   22   1.878   3.686   2.306
+   23LJ2    LJ2   23   3.030   0.795   3.327
+   24LJ2    LJ2   24   1.946   2.657   3.866
+   25LJ2    LJ2   25   3.640   0.943   3.900
+   26LJ2    LJ2   26   0.772   1.069   0.953
+   27LJ2    LJ2   27   2.555   1.143   4.110
+   28LJ2    LJ2   28   2.220   4.290   2.031
+   29LJ2    LJ2   29   2.163   1.663   1.633
+   30LJ2    LJ2   30   1.214   1.065   0.180
+   31LJ2    LJ2   31   2.272   2.705   2.444
+   32LJ2    LJ2   32   1.403   3.768   3.271
+   33LJ2    LJ2   33   0.269   2.831   2.110
+   34LJ2    LJ2   34   3.200   0.556   1.357
+   35LJ2    LJ2   35   0.541   1.659   0.731
+   36LJ2    LJ2   36   3.960   1.839   2.274
+   37LJ2    LJ2   37   3.259   2.045   2.866
+   38LJ2    LJ2   38   3.805   3.074   1.533
+   39LJ2    LJ2   39   2.841   2.878   3.250
+   40LJ2    LJ2   40   4.036   2.076   3.774
+   41LJ2    LJ2   41   2.465   1.401   1.575
+   42LJ2    LJ2   42   0.747   1.258   0.543
+   43LJ2    LJ2   43   3.510   0.740   3.464
+   44LJ2    LJ2   44   2.455   1.952   1.111
+   45LJ2    LJ2   45   1.925   0.295   1.594
+   46LJ2    LJ2   46   3.247   2.831   2.829
+   47LJ2    LJ2   47   3.834   2.890   2.032
+   48LJ2    LJ2   48   3.389   1.632   0.014
+   49LJ2    LJ2   49   1.973   0.182   3.221
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+   53LJ2    LJ2   53   0.631   0.825   1.185
+   54LJ2    LJ2   54   3.761   1.935   3.893
+   55LJ2    LJ2   55   0.250   4.036   0.483
+   56LJ2    LJ2   56   0.143   3.560   1.129
+   57LJ2    LJ2   57   3.097   2.686   3.745
+   58LJ2    LJ2   58   2.608   1.490   0.913
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+   60LJ2    LJ2   60   0.673   1.356   2.761
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+   64LJ2    LJ2   64   0.826   0.601   0.955
+   65LJ2    LJ2   65   3.500   3.398   0.326
+   66LJ2    LJ2   66   3.753   3.857   1.269
+   67LJ2    LJ2   67   4.151   3.577   3.254
+   68LJ2    LJ2   68   0.987   2.734   0.554
+   69LJ2    LJ2   69   3.727   3.702   0.097
+   70LJ2    LJ2   70   2.326   1.198   1.964
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+   72LJ2    LJ2   72   4.156   1.766   3.838
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+   75LJ2    LJ2   75   1.142   0.623   2.938
+   76LJ2    LJ2   76   1.635   0.034   2.738
+   77LJ2    LJ2   77   3.218   2.192   0.789
+   78LJ2    LJ2   78   1.582   3.602   3.068
+   79LJ2    LJ2   79   1.685   1.134   4.222
+   80LJ2    LJ2   80   2.888   3.228   0.588
+   81LJ2    LJ2   81   2.275   2.585   1.374
+   82LJ2    LJ2   82   3.256   2.420   4.204
+   83LJ2    LJ2   83   2.150   2.963   0.917
+   84LJ2    LJ2   84   0.538   2.874   1.336
+   85LJ2    LJ2   85   0.155   3.418   3.183
+   86LJ2    LJ2   86   0.676   3.682   2.221
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+   88LJ2    LJ2   88   3.018   0.175   4.269
+   89LJ2    LJ2   89   2.727   2.206   3.203
+   90LJ2    LJ2   90   4.137   3.016   0.581
+   91LJ2    LJ2   91   0.144   3.758   0.311
+   92LJ2    LJ2   92   4.303   3.775   0.585
+   93LJ2    LJ2   93   0.648   3.459   1.842
+   94LJ2    LJ2   94   3.651   1.823   0.005
+   95LJ2    LJ2   95   0.198   1.392   1.664
+   96LJ2    LJ2   96   2.706   1.281   3.425
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