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annotate test-data/proj.dat @ 2:b9c46dbe9605 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:57 +0000
parents ee1f38eb220e
children
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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12 -9.809870e-01 4.334995e+00 -2.623078e+00 -9.029543e-01 5.370328e-01 -1.625543e+00 -1.356180e+00 6.501507e-01 3.695809e-01 1.039747e+00 3.393501e-01 -1.460561e+00 4.153343e-01 1.125533e+00 2.376211e-01 4.401318e-02 -2.846547e-01 5.678262e-01 2.561926e-01 -2.272962e-01 2.040362e-01 -3.232531e-01 7.158780e-01 1.847349e-01 7.439809e-01 -1.118150e-01 6.745012e-01 -4.257344e-01 7.437529e-02 6.414550e-01 -4.278613e-03 3.572654e-01 -9.111013e-01 -2.250038e-02 2.333031e-01 -3.361702e-01 6.650314e-01 -4.910702e-01 -1.168559e-01 3.748355e-01 -2.245190e-01 -9.931892e-02 7.205499e-02 3.052561e-01 -1.006484e-01 -4.389757e-01 -1.025739e-01 3.922855e-01 1.373437e-02 1.509135e-01 -1.315144e-01 1.811776e-02 1.700272e-01 7.623009e-02 -9.797627e-02 9.444281e-02 3.154124e-02 3.347549e-02 1.875469e-01 -2.150797e-01 -7.021097e-02 -3.342252e-02 1.340876e-01 5.990771e-02 1.429493e-01 -6.196318e-02 6.442093e-04 -8.866461e-02 -1.336519e-01 2.961455e-02 -9.354717e-03 -3.204961e-03 3.047067e-02 -3.072671e-02 5.620325e-02 -1.480415e-02 2.143705e-02 -8.934972e-02 -2.911448e-02 2.148951e-02 -1.182332e-01 -3.881152e-03 2.762200e-04 -7.534343e-03 -1.559558e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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13 -5.367633e-01 2.848080e+00 -2.787607e+00 -1.913799e+00 -6.706035e-01 -1.730671e-02 4.530219e-01 -2.151558e-03 -1.202230e-01 2.741442e-02 -2.409402e-01 -5.926165e-01 3.175255e-01 7.172545e-02 -1.608554e-02 -7.317354e-01 -1.767923e+00 4.336325e-01 2.460902e-01 -1.342492e+00 1.287000e+00 -1.896857e-01 -2.146029e-01 3.375602e-01 1.355027e-01 7.015106e-01 -3.485934e-02 -1.968980e-01 -1.026544e-01 -1.870979e-01 2.848993e-01 9.811251e-02 4.154794e-01 -2.501071e-01 1.115049e-01 2.560779e-01 -8.925736e-02 1.067316e-01 2.015463e-01 1.038626e-01 -2.576589e-02 -2.036803e-01 9.323631e-02 9.857962e-02 -1.076997e-01 2.650941e-02 -1.707521e-01 -1.531180e-01 1.348857e-02 1.330090e-01 -4.534818e-01 1.102302e-01 -9.449304e-02 1.242936e-01 1.394584e-01 -7.757650e-02 -8.806830e-03 6.801897e-02 7.656011e-02 -1.059992e-01 1.142580e-01 5.285730e-02 -1.514204e-02 -3.443548e-02 4.767369e-02 -8.402607e-03 -1.189549e-01 1.758998e-01 1.055184e-01 1.594970e-02 2.205569e-01 -1.421242e-01 1.745938e-02 1.524541e-01 -6.048700e-03 -3.975985e-02 -3.502684e-03 2.694457e-02 -1.894239e-02 -3.585235e-02 -4.021109e-02 -5.810582e-02 -2.197224e-02 -1.395826e-02 7.349356e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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17 1.807397e+00 7.431135e-01 -2.960812e+00 -2.383363e+00 -1.131887e+00 7.427038e-01 5.076210e-01 -1.219620e+00 6.458639e-01 1.061495e+00 -2.178230e-01 1.477566e+00 2.641421e-01 -6.294319e-01 -4.074926e-01 -1.531729e-01 -6.957179e-01 -1.212063e-01 2.097843e-01 2.487136e-01 -2.902857e-02 -1.407732e+00 3.043063e-02 -6.750592e-01 -5.150065e-01 2.032063e-02 3.222521e-02 -6.192746e-01 3.779770e-01 3.835615e-01 6.157316e-02 -1.154921e-01 5.078221e-01 -3.988045e-02 -1.836139e-02 7.347110e-02 3.007050e-01 -9.514341e-02 1.806001e-02 1.268356e-01 -3.579476e-01 -2.309245e-02 1.773340e-01 -3.867625e-02 5.820948e-01 -9.048549e-02 1.691147e-01 -2.136884e-01 -2.614897e-01 9.454919e-02 -2.541887e-01 9.103543e-02 1.214439e-01 -6.688887e-02 -3.585208e-03 1.284851e-01 2.246548e-01 -6.939108e-02 7.306497e-03 2.278977e-01 -1.828289e-01 2.152405e-01 -2.399037e-02 -1.595473e-01 -3.198269e-02 8.388531e-02 -2.378061e-01 -1.057284e-01 7.076153e-02 3.260010e-02 7.128914e-02 6.851861e-02 -8.572169e-02 -7.355815e-02 -5.246369e-02 -5.015918e-03 -2.007731e-02 2.186757e-02 -2.669342e-02 -5.506201e-02 -2.858150e-02 4.867480e-02 1.152506e-02 1.211414e-02 2.009405e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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18 2.263633e-01 1.852509e+00 -1.496864e+00 2.345863e-01 -2.694935e-01 8.870692e-01 6.386468e-01 -3.933653e-02 4.842218e-01 1.185136e-01 1.824403e-01 -5.097035e-01 -1.326737e+00 -4.971893e-01 -1.383899e+00 -1.953138e-01 5.641698e-02 -9.428757e-01 4.346925e-01 1.817902e-01 7.678803e-01 -1.577461e-01 -3.907964e-01 -4.918737e-01 -1.830419e-01 6.527053e-02 -1.942879e-01 6.335618e-02 3.461315e-01 1.402484e-01 7.238412e-01 -1.849800e-01 2.295030e-01 6.595948e-01 4.427849e-01 -2.028673e-01 -1.383530e-01 3.573929e-01 -5.548326e-01 9.434124e-02 1.206191e-01 -2.226597e-01 1.825612e-01 2.503189e-01 -2.692089e-01 1.548018e-01 -5.626734e-04 -3.704468e-01 -1.109791e-02 -3.571582e-02 -2.212935e-01 -2.621855e-01 -1.079891e-01 1.605092e-01 1.869701e-02 1.214892e-02 -1.808400e-01 -8.561041e-02 7.179116e-02 -2.355557e-01 2.001326e-01 1.466631e-01 1.884942e-01 2.227984e-01 -1.071131e-01 1.102814e-01 1.728798e-01 2.205679e-02 5.585836e-02 -1.327974e-01 -8.613419e-02 5.525658e-02 8.269982e-02 -2.428734e-02 -3.213598e-02 3.227369e-02 1.720718e-02 -4.801619e-02 -3.325285e-02 1.806832e-02 1.433715e-02 -1.438762e-02 1.205970e-02 1.488807e-02 -2.743948e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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19 1.040815e+00 1.442950e+00 -3.023767e+00 1.089412e+00 8.386214e-02 2.744020e-01 1.348488e+00 8.502250e-01 -9.637497e-01 1.232302e+00 1.295997e+00 1.307246e+00 -9.094710e-01 -6.608789e-01 2.760638e-01 1.398631e+00 -2.049753e-01 -1.395212e-01 4.535746e-01 4.554881e-02 -1.706732e-01 -6.805533e-01 9.426955e-03 -1.735116e-01 -3.478946e-01 4.410595e-02 2.181438e-01 1.611862e-01 6.819181e-01 4.043490e-01 8.712759e-02 -5.387058e-01 4.309931e-01 -8.054760e-02 6.299302e-02 -4.422121e-01 1.163591e-01 -2.996651e-01 -3.100716e-01 1.250546e-01 -3.084240e-02 1.185083e-01 9.312772e-02 9.866268e-02 -2.178369e-01 -1.167705e-01 -2.446083e-02 5.303112e-02 4.046676e-01 -1.548351e-01 -1.699941e-01 -1.924384e-02 -2.634113e-02 2.708393e-01 2.235628e-01 -1.025797e-01 2.872732e-01 1.725191e-01 -1.489975e-01 -2.045679e-01 8.882638e-02 -1.623749e-01 1.209731e-01 -4.150050e-02 7.542303e-02 1.159367e-01 -1.120656e-02 9.091367e-02 -1.913177e-03 -5.832580e-02 2.130244e-02 7.691257e-03 -6.051755e-02 3.102241e-02 1.452315e-02 8.824259e-02 2.730240e-02 2.379059e-02 -3.094080e-02 3.795237e-02 -1.110433e-02 7.449387e-03 3.537073e-02 1.232271e-02 1.143132e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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20 5.789953e+00 1.106758e+00 -1.407769e+00 -2.025401e+00 -7.826905e-01 1.089341e+00 9.486585e-01 -7.745307e-01 -1.068056e+00 -6.319997e-01 9.696567e-01 6.622649e-02 -6.281278e-01 1.369573e+00 -8.068519e-01 -1.805893e-02 1.896192e-01 -7.330589e-03 -1.044054e+00 7.013209e-01 -8.118219e-01 -9.153661e-01 -1.365148e-01 -1.351908e-01 -4.843943e-01 7.030904e-02 -1.671392e-01 2.804158e-01 7.748172e-02 3.521133e-01 -4.895610e-02 -1.292996e-01 8.975366e-01 -5.218836e-01 -8.848811e-01 -2.780105e-01 -1.306612e-02 -4.310685e-03 -8.883371e-04 1.688031e-01 3.592852e-01 -2.355792e-01 -1.268814e-01 -3.834317e-02 5.128500e-03 -3.610491e-02 -4.825837e-02 4.112094e-02 -1.222628e-01 6.502647e-02 2.919447e-01 -2.225278e-01 1.807595e-01 -7.526237e-02 1.182676e-02 -7.212391e-02 -1.114264e-01 8.120333e-02 -2.223741e-02 5.377034e-02 -8.680374e-02 -1.088124e-01 1.939005e-02 -2.753327e-02 2.631133e-01 -3.011032e-01 1.108589e-01 8.580555e-02 3.348563e-02 -6.019352e-02 -4.212831e-02 -1.322268e-01 -7.519950e-02 -3.030565e-02 -2.561329e-02 1.260709e-03 7.084862e-03 -1.236139e-02 -5.929230e-02 1.018885e-02 -7.136481e-03 -6.044360e-02 7.057633e-03 -3.763650e-02 1.747105e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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26 7.769169e+00 -1.052059e+00 -3.716813e+00 3.229347e+00 -2.915021e-01 4.647595e-03 -4.428916e-01 -1.164824e+00 1.588991e+00 -1.125833e+00 -4.778868e-01 8.479099e-01 -3.994994e-01 1.451971e-01 -4.449998e-01 7.022356e-02 -1.481661e-01 -1.306992e+00 -5.676510e-01 -6.065899e-01 -2.191078e-01 3.723740e-01 -4.246808e-01 4.189488e-01 -1.738629e-01 1.662577e-01 -8.154628e-01 -2.986113e-01 2.785322e-01 -2.281885e-01 -6.904244e-01 5.315493e-01 -6.695218e-01 1.265586e-03 -4.212250e-01 -1.668593e-01 4.609828e-02 4.563147e-02 -2.740066e-01 3.271708e-01 -3.279198e-01 2.594654e-02 5.621635e-01 -6.261604e-02 -2.095484e-01 5.879240e-02 -8.251473e-02 5.783755e-02 3.011036e-01 1.928367e-01 -2.624976e-02 -1.118975e-01 3.269562e-02 7.310928e-03 1.865848e-04 7.664510e-02 9.913142e-02 2.130326e-02 -9.010860e-02 1.709268e-01 -3.161331e-02 5.314060e-02 1.536393e-01 -1.781041e-01 -2.380344e-01 -1.840472e-02 -1.518324e-02 1.154561e-01 -1.986671e-01 -1.108627e-01 1.821082e-02 -4.826017e-02 6.990950e-03 5.011487e-02 -7.063544e-02 -2.515212e-02 -3.434723e-02 -6.502893e-02 5.489007e-02 1.962038e-02 1.355568e-03 4.370668e-03 -6.069474e-03 -1.912877e-02 -6.549626e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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27 8.351753e+00 -8.292165e-01 -2.560470e+00 7.485508e-01 -1.939252e+00 1.932772e-01 -1.114950e-01 -6.378040e-01 -1.597861e+00 2.188819e-01 5.314043e-01 -1.001434e+00 -1.597648e-01 -5.653026e-01 -9.572085e-01 -9.826362e-01 1.937698e-01 -7.096429e-01 -7.679356e-01 2.183631e-01 1.271912e-01 -9.540790e-02 1.231118e-01 4.251576e-01 3.799757e-01 -3.702768e-01 -4.807027e-01 4.120332e-01 7.684622e-01 -7.266856e-02 -2.616424e-01 2.409795e-01 -4.000536e-01 1.293859e-01 -1.654887e-01 -1.544811e-02 -2.513295e-01 -1.589559e-01 -3.038634e-01 -1.135931e-01 4.032888e-01 -1.126088e-01 1.148200e-02 1.880944e-01 3.772387e-02 -1.742688e-01 -3.104226e-01 3.137735e-01 -4.424867e-01 -9.086146e-02 3.472349e-01 3.195674e-01 -2.892981e-01 2.954568e-02 -3.268068e-01 2.006693e-02 2.710652e-02 -2.067344e-02 -5.330425e-02 1.131750e-01 -7.648700e-03 1.403244e-02 -2.753113e-02 -6.531243e-02 7.792988e-02 6.810513e-02 -7.173544e-02 2.366187e-01 9.267556e-02 9.163386e-02 -2.791715e-02 9.587951e-02 -6.790425e-02 6.068482e-02 1.902994e-02 -3.528990e-02 -3.730416e-02 1.329683e-02 1.993369e-02 1.860701e-02 -2.557319e-02 3.577319e-02 -3.451256e-02 3.075473e-02 -1.961501e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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28 3.594754e+00 4.326781e+00 6.171290e-01 1.129714e+00 -2.087871e+00 -6.332823e-01 1.313641e+00 -6.958135e-02 -7.699095e-01 -9.613841e-02 5.197857e-01 -1.641423e-01 -4.193972e-01 2.207897e-01 1.039253e+00 -6.816882e-01 -2.331058e-01 -2.781996e-01 -6.866062e-02 7.703417e-01 -9.682385e-01 -2.783655e-02 -1.509807e-01 -1.964157e-01 -3.135678e-01 -4.838030e-01 -3.093500e-01 8.536430e-02 3.194144e-01 -3.211521e-01 5.953952e-01 4.834700e-01 -3.926862e-02 2.846741e-01 6.301216e-01 3.865872e-01 2.214676e-01 9.999118e-02 8.790351e-02 -3.507758e-01 -1.096185e-02 1.793196e-01 -1.034803e-01 -3.515649e-01 6.007883e-02 3.419310e-01 -2.855562e-02 9.840546e-03 2.113733e-01 2.092429e-01 -5.702723e-01 -1.464641e-01 -2.446929e-02 -4.032823e-01 2.562359e-02 -4.940577e-02 7.824875e-02 -1.413631e-01 -1.197883e-01 -1.295953e-01 7.726047e-03 -1.585069e-01 -1.422321e-01 -4.605574e-02 7.374457e-03 -1.870216e-01 8.674360e-02 6.578809e-02 -1.291692e-01 1.695360e-01 1.190517e-01 2.631362e-02 6.085036e-03 1.185127e-01 -1.825685e-02 -4.497657e-02 -1.519030e-03 -2.455040e-02 -3.747691e-02 5.648675e-02 -2.894246e-02 5.571247e-02 2.564228e-02 1.036195e-04 1.493945e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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29 -2.748500e+00 4.128776e+00 -6.105846e-03 1.032790e+00 -6.248278e-01 3.515399e-01 7.266696e-01 7.604540e-02 -1.493944e-01 -2.801150e-01 -9.647254e-01 -4.407780e-01 -1.498727e+00 5.693292e-01 -4.263995e-01 2.593657e-01 1.623701e-01 -1.631712e-02 -6.026198e-01 -5.603075e-01 -4.757339e-01 3.726180e-01 6.124383e-01 5.348767e-01 6.093532e-01 -3.911953e-01 3.317166e-01 -4.661935e-01 -2.374462e-01 -2.442503e-01 -2.165533e-02 -4.005548e-02 2.298532e-01 2.871543e-01 2.488909e-02 2.991517e-01 -6.176687e-01 -9.750271e-02 6.296840e-02 4.623360e-01 -2.652167e-01 -4.443898e-01 -1.375739e-01 -3.904381e-01 1.091153e-01 -2.085645e-01 5.901930e-02 1.043640e-01 5.895635e-03 8.265051e-03 -1.858119e-01 -3.739437e-01 3.358029e-01 -8.655252e-02 8.500194e-02 1.379793e-01 -1.705521e-01 1.378050e-01 -9.153047e-02 -1.759590e-02 1.064076e-01 1.970914e-02 9.323973e-03 -3.329714e-01 -8.074659e-03 -3.756448e-02 -7.248948e-02 5.864144e-02 3.411726e-02 1.837991e-03 3.083495e-02 -9.385885e-03 7.586591e-02 -1.794443e-01 8.122864e-02 3.113437e-02 1.818716e-02 8.854009e-02 -1.558526e-02 6.922610e-02 -1.253729e-02 1.091048e-02 -4.698024e-02 2.740176e-02 -1.490829e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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30 7.112052e+00 -2.630179e-01 -4.404579e+00 3.972366e+00 4.415329e-01 9.220950e-01 -1.644155e+00 -2.866339e-01 -1.303736e-01 -6.475657e-01 9.884386e-01 -7.166367e-01 -8.263276e-01 -4.682966e-01 1.687010e-01 6.763852e-01 6.351457e-01 9.206651e-01 2.675005e-01 -1.098724e-01 3.114290e-01 -1.746676e-01 -2.580722e-01 -4.039275e-01 6.217019e-01 1.717006e-01 5.978375e-02 4.228690e-01 1.034039e-01 -3.771419e-01 6.610347e-02 -1.004178e+00 2.276516e-01 4.911182e-01 -1.471003e-01 3.008690e-01 -7.449424e-02 1.931631e-02 5.696700e-02 -1.540529e-01 -1.290728e-01 3.521335e-01 -1.958819e-01 -2.217043e-01 -3.606755e-01 -5.410604e-02 -1.254886e-01 -9.313416e-02 -1.039684e-01 2.468163e-02 -6.414925e-02 1.398355e-01 3.406311e-01 -4.809451e-02 -3.193014e-01 1.790536e-01 -1.431254e-01 -4.008577e-02 5.270827e-02 -2.615977e-01 -7.990295e-02 -3.274347e-02 -5.666867e-02 -8.967694e-02 1.154642e-01 3.499353e-03 8.303291e-02 -6.570138e-02 -6.602377e-02 6.904815e-02 -3.065485e-02 -7.006513e-02 8.851994e-02 2.907453e-02 -6.278121e-02 -6.598648e-03 1.031047e-02 8.694667e-02 1.068343e-01 -5.755867e-02 -3.476718e-02 2.112853e-03 1.708788e-02 6.488934e-03 2.210834e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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32 1.764267e+00 4.513560e-01 -6.759901e-01 -1.478763e-02 -2.338423e+00 4.085988e-01 6.964923e-01 4.429037e-02 -2.573026e-01 1.941369e-01 -1.660959e+00 9.926697e-02 3.417829e-01 -1.591688e-01 9.088792e-02 4.907580e-02 1.688933e+00 -5.516048e-01 7.357346e-01 -5.144265e-01 4.272150e-01 -1.616113e-01 1.377986e-01 3.080519e-02 4.826418e-01 -1.246999e-01 -3.754995e-01 2.395152e-01 -6.150661e-02 2.511888e-02 -1.232224e-01 -2.205585e-01 4.248582e-02 -1.548421e-01 5.520919e-02 5.215395e-01 -3.980859e-01 5.951902e-01 -1.161758e-01 -2.156247e-01 -1.906696e-01 1.300856e-01 -2.697053e-01 -1.810929e-01 5.179526e-01 -3.513283e-01 -3.086951e-02 -1.433394e-01 6.355895e-02 9.089962e-02 -2.514878e-02 2.483941e-01 1.603720e-02 3.216410e-01 -6.567723e-02 -3.727792e-01 -6.529910e-02 -1.122691e-01 1.493897e-02 -1.350892e-01 1.982276e-02 1.125339e-01 -2.567768e-01 -1.175266e-01 2.054717e-01 8.023084e-02 5.327446e-02 1.304446e-02 -4.992448e-02 -1.090528e-01 3.983715e-02 -6.882476e-02 -7.692156e-02 1.772456e-03 3.463132e-02 2.712374e-02 -1.940248e-03 -1.732298e-01 2.319436e-03 2.521616e-02 -1.750169e-02 -2.832869e-02 -5.729208e-03 1.960608e-02 -6.942922e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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33 3.619412e+00 7.955616e+00 3.886659e+00 2.072666e-01 -2.403354e+00 -5.295688e-01 1.550010e+00 1.202884e-02 3.548704e-01 -1.224387e+00 5.557087e-01 -4.148453e-01 2.038712e-01 1.169695e-01 1.033226e-01 -4.220438e-01 8.144462e-02 -6.138207e-02 5.905325e-01 -9.724038e-01 4.002403e-01 -3.792959e-01 6.926113e-02 4.290555e-01 -6.643032e-01 -1.299376e-01 -1.367499e-01 -6.548023e-02 2.464117e-01 2.887630e-02 1.774732e-01 2.882609e-02 -1.944945e-01 3.194380e-01 2.595283e-01 1.187757e-01 1.322042e-01 -1.649927e-01 -3.578519e-01 1.678201e-01 -5.292334e-02 1.206789e-01 -4.034165e-01 -4.632087e-02 1.936099e-01 3.194192e-01 -5.061829e-01 -2.182003e-01 3.105629e-02 -2.316234e-01 3.983130e-02 -1.091470e-01 -2.332585e-01 -2.431834e-02 1.619312e-01 3.228687e-01 -3.685943e-01 1.124702e-01 -1.287075e-01 -9.248125e-02 -6.977821e-02 4.704313e-02 -3.894959e-02 -4.217669e-02 -2.938644e-02 8.181235e-02 1.364962e-02 -1.473428e-01 -8.274383e-02 -5.525405e-03 -2.357339e-02 -2.146520e-02 -1.071931e-01 -8.014389e-02 2.825755e-02 -8.335806e-02 5.344679e-03 6.589191e-03 -3.196816e-03 -4.318081e-02 2.599474e-02 -1.215278e-02 -5.554285e-02 -4.708469e-02 6.792682e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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36 -4.982902e+00 4.381341e-01 -2.599291e-02 -7.473282e-01 4.814598e-02 4.818874e-01 -1.289560e+00 1.396234e+00 3.229234e-01 -3.018562e+00 -2.192669e+00 5.747198e-01 -7.825032e-02 -1.027763e+00 9.243252e-01 -6.772552e-02 4.171276e-01 4.722127e-01 6.491695e-01 7.287078e-01 -6.071850e-01 -2.470186e-01 -4.012884e-01 6.321628e-01 4.679657e-01 -1.721136e-01 4.745023e-01 -1.030682e-02 6.045871e-01 -1.263146e-01 -2.420575e-01 -1.714155e-01 2.364334e-01 -4.787867e-02 -2.126226e-02 6.393566e-02 4.231369e-01 -5.277077e-02 1.250501e-01 -1.745875e-02 -5.356579e-02 6.024170e-01 -3.198329e-01 -1.183877e-01 -7.498444e-02 -2.728103e-01 1.285259e-01 2.516758e-01 9.574635e-03 1.545784e-01 1.621098e-01 2.799916e-01 -1.495076e-01 -1.485304e-01 3.934006e-01 2.415077e-01 -5.947618e-02 -1.144746e-01 8.521219e-03 -1.590488e-02 1.509832e-01 3.821801e-02 1.138299e-01 1.020624e-01 -1.128248e-01 -4.161830e-03 -8.047208e-02 1.113377e-01 1.165924e-01 -1.176103e-01 4.446778e-02 -8.485903e-02 -7.362296e-03 1.380890e-02 -7.441800e-02 1.399328e-02 5.034707e-02 5.486509e-02 4.494395e-03 3.818914e-02 -2.109746e-02 -2.069025e-02 -1.850908e-02 -2.857232e-03 -2.654161e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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37 -4.033950e+00 6.055314e-01 1.486003e-01 -2.196738e+00 -6.653684e-01 7.006427e-01 -2.827061e-01 9.566718e-01 -1.766655e+00 3.034209e-01 4.292413e-01 4.482452e-01 1.513187e+00 4.693040e-01 8.245541e-01 -9.058114e-01 -3.519437e-01 -5.615037e-01 5.407485e-01 3.311277e-03 -1.252501e+00 2.869811e-01 -5.327444e-01 3.240756e-01 3.523103e-01 -4.851449e-01 5.643013e-01 -1.256650e-01 4.589161e-01 -1.017523e+00 -6.572299e-01 -4.576847e-01 -9.003593e-02 2.853094e-01 -7.915647e-02 -5.450610e-02 2.306785e-01 9.825134e-02 -1.387937e-01 8.142625e-01 3.447199e-01 -3.424549e-01 -1.041624e-01 -2.438946e-02 -9.332789e-02 3.849206e-01 -7.376420e-03 -3.925353e-01 1.352489e-01 2.381480e-01 1.462316e-01 1.879118e-01 1.099946e-01 1.644028e-01 2.195488e-01 -1.761782e-01 9.461405e-02 1.212359e-01 5.119862e-02 8.541330e-02 1.428129e-01 -5.092639e-02 -1.402289e-01 7.939622e-02 1.487507e-01 9.967110e-02 -1.041116e-01 -3.581475e-02 -5.552605e-02 2.915618e-02 -8.035672e-02 1.047754e-01 5.426147e-02 7.300595e-03 -1.892830e-02 -2.928715e-02 -4.079718e-02 4.191266e-03 3.210273e-02 -7.971623e-04 -2.454610e-02 -1.570996e-02 8.365652e-03 1.518837e-02 4.965130e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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38 1.990109e+00 -2.680503e+00 -1.640278e-03 -2.201276e+00 1.454988e-01 -6.529948e-01 -4.501195e-01 1.871634e+00 3.359169e-01 -1.255151e+00 1.318736e+00 -5.533731e-01 8.859482e-01 2.715454e-01 6.433560e-01 1.484580e-01 -6.690116e-01 -1.463270e-01 1.713392e-01 3.589280e-01 6.059798e-01 7.645381e-01 -1.161530e-01 4.199814e-01 -3.129389e-01 4.567496e-01 4.282976e-01 -2.023632e-01 3.788020e-01 2.271424e-01 -1.138603e-01 2.044332e-01 1.856597e-01 -4.335429e-02 -5.481856e-01 -9.620717e-02 2.134219e-01 8.818963e-02 -2.008003e-01 -3.578654e-01 1.941218e-01 5.121963e-02 2.059874e-01 1.938965e-01 1.103347e-01 8.196397e-02 -4.975347e-03 -1.100688e-01 -2.280698e-01 9.661196e-02 2.435230e-01 -5.873688e-02 -2.740370e-02 1.786837e-01 -9.850612e-02 6.338157e-02 2.470783e-01 9.297116e-03 -2.365942e-01 -1.996731e-01 2.311385e-01 -2.434040e-02 5.232270e-02 -1.868359e-01 8.992667e-02 -4.921057e-02 2.112187e-01 -4.704270e-02 -1.443717e-01 -4.631848e-02 1.030930e-01 1.198886e-02 -6.429797e-02 -7.237276e-02 -1.159451e-01 4.867088e-02 8.796145e-02 -1.525657e-02 1.023674e-02 -4.109067e-02 1.760490e-02 7.270006e-02 -5.267474e-02 1.506756e-02 5.656150e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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39 -6.016182e+00 4.548547e-01 4.222810e-01 -1.275681e+00 -1.657156e-01 1.114039e+00 5.213456e-01 -4.189376e-02 -3.320952e-01 -1.640558e+00 -3.393713e-01 -2.175738e+00 -5.837260e-01 2.133506e-01 2.918325e-01 -6.443310e-01 -1.542362e-01 5.376607e-01 1.506819e-01 1.279746e+00 3.149970e-01 -7.912447e-02 -5.571964e-01 2.312391e-01 2.364844e-01 1.196181e-02 -2.252355e-01 -1.585461e-01 3.325099e-01 -4.343602e-01 1.347997e-01 -1.746566e-01 -1.527020e-01 -4.969512e-01 6.611981e-01 1.017137e-01 1.498626e-01 2.859601e-01 2.342674e-01 -1.337410e-01 -7.390887e-02 -6.858681e-03 6.084560e-02 -2.925681e-01 1.216886e-01 -2.026677e-01 -3.897038e-01 -1.257682e-01 -2.678993e-01 -8.238283e-02 1.237248e-01 -4.303066e-01 -9.261395e-03 1.410224e-01 -9.533807e-02 -5.700189e-02 4.003569e-01 1.122937e-02 3.297098e-03 1.191215e-01 -2.950050e-01 -7.861888e-02 9.224357e-02 4.410948e-02 -3.037170e-02 4.368205e-02 3.279899e-02 3.524472e-02 -1.436438e-02 -5.273254e-02 5.331735e-02 -4.328034e-03 5.193079e-02 3.685500e-02 1.114037e-01 9.405914e-02 -6.396347e-03 3.012630e-02 -1.966738e-02 -8.685972e-02 9.685001e-03 -4.091069e-03 -1.620005e-02 1.236747e-02 -7.586154e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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40 -8.183641e+00 5.762919e+00 1.787130e-01 1.011739e+00 6.082647e-01 2.871878e+00 1.475320e-01 5.441077e-01 -8.284737e-01 -5.277753e-01 -6.287469e-02 -2.302981e+00 -6.931199e-01 7.535244e-01 8.966453e-01 -9.200485e-01 7.629523e-01 -3.562824e-01 -2.229667e-01 -6.085433e-01 -5.095784e-02 -7.583052e-02 2.159949e-01 2.537719e-01 2.735379e-01 3.710251e-01 -5.507546e-01 -5.778192e-01 -9.433259e-02 9.485127e-02 5.120881e-02 -2.475446e-01 2.869158e-02 2.406460e-01 -1.933897e-01 -5.322685e-01 -1.977633e-02 -2.364860e-01 -2.475220e-02 -2.748789e-01 1.790288e-02 -2.202645e-01 4.718096e-01 3.587553e-01 2.812650e-01 -3.123927e-01 -9.867925e-02 -1.803214e-02 3.355735e-01 5.251032e-02 -5.915780e-02 2.100226e-01 -1.617800e-01 -1.030933e-01 2.592500e-01 -5.938958e-02 -1.050182e-02 2.004839e-01 -2.372168e-01 1.277143e-01 -2.397333e-01 -7.128874e-02 -1.896310e-02 1.164073e-01 -6.364406e-02 -8.548296e-03 -7.360278e-02 1.924952e-02 7.383234e-02 -3.131971e-02 -6.534931e-02 -6.874323e-03 9.158326e-02 4.303623e-02 -1.319598e-02 5.088583e-03 4.094975e-02 -7.960437e-03 -1.501547e-02 1.757356e-02 5.790472e-02 3.946339e-02 2.988996e-02 1.682661e-02 3.021153e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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46 -3.320098e+00 9.512473e-01 1.017733e+00 7.949791e-01 -5.571271e-01 1.850148e+00 1.862505e+00 8.695410e-01 2.224136e-01 -1.987636e-01 1.083213e+00 6.839137e-01 -3.487508e-01 -5.790980e-01 1.796340e-01 -4.498714e-02 4.474683e-01 3.215653e-01 2.955662e-01 7.412357e-01 -1.262354e-01 5.920362e-01 4.043226e-01 -1.740085e-01 -6.532074e-01 6.051907e-01 1.948905e-01 -4.602990e-01 1.046746e-02 -1.495512e-01 5.252801e-02 -3.466062e-01 3.303153e-02 -3.485548e-02 -2.608785e-01 -1.912655e-01 -2.248444e-01 -7.547288e-03 -2.244184e-01 4.225657e-03 -1.582107e-01 2.450282e-01 2.910212e-02 -5.046680e-01 -1.427950e-01 -4.845752e-01 6.620289e-01 -1.386699e-02 -1.567770e-01 1.286639e-01 1.562964e-01 1.711550e-02 -2.484239e-01 2.168432e-01 1.568284e-01 -5.477986e-02 -1.458464e-01 1.580132e-01 5.040196e-03 9.179824e-02 -1.956022e-01 -3.370899e-02 -2.853359e-02 -1.500737e-01 -3.203156e-02 1.060612e-01 1.827615e-01 7.175203e-02 -6.198504e-02 1.572304e-01 -4.369231e-02 7.883078e-02 7.636056e-02 8.302205e-02 3.100501e-02 -1.202472e-01 1.513670e-02 -5.560140e-02 -2.944533e-02 -2.913308e-02 -5.949262e-02 -3.419594e-02 -1.679046e-02 -3.163389e-02 -9.528516e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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47 -3.858821e+00 1.149004e+00 2.686943e-01 1.385013e+00 -1.750928e-01 1.338249e+00 2.137720e+00 -8.804552e-02 1.649098e+00 6.522470e-01 -2.502309e-01 6.985869e-01 -8.206059e-01 -3.188529e-01 4.954886e-01 7.254461e-02 -5.688212e-01 7.961334e-01 -7.508728e-01 -8.608747e-02 -4.112322e-02 7.212036e-01 -1.061998e+00 -8.418075e-01 -3.620643e-01 -1.275307e-01 -7.978555e-01 -1.926147e-01 9.567573e-03 -1.035904e-01 3.310019e-01 5.010044e-01 -5.876984e-01 1.817982e-01 6.174941e-03 4.411051e-03 -3.997417e-02 -1.636410e-01 2.481856e-02 1.471336e-01 7.642144e-02 -8.996156e-02 -2.391649e-01 1.888436e-01 4.741309e-02 -6.086436e-02 1.676108e-01 -1.028554e-01 9.776310e-02 2.685113e-01 1.309235e-01 1.870723e-02 -7.241363e-02 6.564511e-02 -1.022681e-01 2.421671e-01 2.673883e-01 1.132069e-01 7.177906e-02 -9.183286e-03 2.019300e-01 1.109310e-01 -6.807860e-03 1.280828e-01 2.234351e-01 8.984354e-03 -8.991737e-02 1.372515e-01 1.870538e-01 1.064695e-01 -3.474634e-02 2.926790e-02 -2.516272e-02 -3.637605e-02 4.176741e-03 2.010505e-03 1.165368e-01 -2.305656e-03 7.615349e-02 -8.638164e-03 -2.053005e-02 -4.180064e-02 -9.796693e-03 -1.351707e-02 7.807923e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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49 -6.534176e+00 1.126478e+00 -2.197231e+00 2.723201e+00 -6.762126e-01 2.002554e+00 3.300071e-01 6.810373e-01 2.634796e-01 1.381389e+00 -5.416085e-01 4.781117e-01 1.032722e-01 2.141340e-01 -1.118407e-01 3.717415e-01 -1.372660e+00 -2.531552e-01 -3.034959e-02 -1.012150e-01 -7.851403e-01 -3.886994e-01 -5.099229e-01 -1.344251e-02 -9.487149e-02 6.135627e-01 7.522096e-01 1.062579e-01 1.769701e-01 6.376815e-01 -2.177925e-01 3.806379e-01 -6.447032e-01 -4.095875e-02 -3.018527e-01 6.087168e-01 2.240618e-02 7.952176e-02 4.867847e-01 -1.627625e-01 -2.078980e-01 -1.375317e-01 -1.485188e-01 2.618449e-01 3.204020e-01 -2.448327e-01 -9.989404e-02 -1.706078e-01 1.473221e-01 -4.226517e-01 -1.892902e-01 2.074929e-01 -7.354274e-02 -1.074604e-01 -5.028926e-03 -2.488409e-01 -2.239180e-01 -8.717616e-02 -2.344231e-02 -6.911023e-02 -4.490501e-03 -2.493153e-01 -3.271684e-03 1.173383e-02 5.343507e-02 -1.307015e-01 7.585412e-02 -2.506961e-02 1.057491e-01 -1.047312e-02 -2.604493e-02 1.589102e-02 5.296445e-02 1.713148e-02 -5.689796e-02 -3.333176e-02 -2.178914e-03 2.935965e-02 2.153081e-02 -3.416299e-02 4.756948e-02 2.666022e-02 -3.006289e-02 -1.550742e-02 -3.863276e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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62 5.387087e+00 -3.906905e+00 -1.023327e+00 1.089662e+00 -1.760526e+00 3.864072e-01 2.132484e+00 -3.873521e-02 1.298700e+00 -1.813898e-01 1.979518e-01 -6.376087e-02 3.844228e-01 3.345296e-01 2.921462e-01 2.722606e-01 3.504238e-01 5.340551e-01 5.645785e-02 6.110826e-01 3.807948e-01 -6.553556e-01 -3.998011e-01 6.873656e-01 2.892140e-01 -3.788739e-01 6.448185e-01 5.670782e-02 -4.630508e-01 9.017129e-02 -1.477379e-01 3.027853e-01 8.195877e-01 7.519519e-01 -5.119740e-01 -7.441760e-02 2.161829e-01 -2.813414e-01 1.367376e-01 -2.280769e-01 -3.802408e-01 -9.033740e-02 2.690783e-01 9.146506e-02 3.861310e-01 2.863517e-01 -2.460026e-01 2.074046e-01 7.293925e-02 -3.056686e-01 2.755281e-01 -2.780800e-02 3.285007e-02 1.387538e-01 -1.765513e-01 1.482733e-01 2.023923e-02 9.705891e-02 3.466696e-02 -6.922576e-02 1.600928e-01 1.910924e-01 -2.760404e-01 1.720310e-01 -1.748594e-01 -1.063703e-01 3.432757e-02 8.618659e-02 1.038699e-02 9.333287e-02 -3.884334e-02 4.101175e-02 6.551317e-03 1.051399e-01 1.170812e-01 1.594853e-02 2.668751e-02 3.678623e-03 1.961024e-02 2.216458e-02 -1.305009e-02 2.083085e-02 2.491534e-02 -9.415573e-03 -1.430530e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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66 -7.421690e+00 -1.163955e+00 -7.035933e-01 5.950477e-02 9.684658e-01 -7.485337e-03 -1.440672e+00 -1.227294e+00 4.980157e-01 7.758671e-01 2.461122e-01 -2.459651e-01 5.339083e-01 -6.565222e-01 1.662205e+00 -6.727663e-02 4.709682e-01 2.499307e-01 -9.974590e-01 -8.605947e-01 1.380006e-01 -5.973572e-01 1.074700e+00 5.236423e-01 3.407489e-02 -3.093670e-01 8.858927e-02 7.932054e-02 3.590907e-01 -2.060608e-02 3.196026e-01 -8.673223e-02 2.986112e-01 -2.564381e-01 3.008249e-01 4.643143e-01 -1.453546e-01 -5.847232e-02 3.315907e-01 1.674129e-01 8.885159e-02 5.616134e-02 4.277647e-01 -2.262655e-01 7.010560e-02 2.998867e-01 3.927933e-02 -2.565035e-02 1.021987e-01 -5.518674e-02 3.510431e-01 -4.404705e-01 -5.088426e-01 2.952428e-01 1.530578e-01 -2.656169e-02 1.115991e-01 -1.124232e-01 1.711354e-01 -1.758734e-01 1.056447e-01 1.135745e-01 8.093459e-02 -1.144298e-01 1.594517e-01 -1.611910e-02 -5.129959e-02 2.330814e-02 -3.262838e-02 5.019166e-02 -9.945782e-02 -1.632014e-02 4.326209e-02 6.125731e-02 -6.497551e-02 -2.471145e-02 -2.975205e-02 1.872177e-02 -1.418556e-02 1.736387e-02 2.121701e-02 4.321352e-02 1.006670e-02 -1.689935e-02 -2.030913e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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67 -2.046770e+00 -4.566572e+00 2.035697e-01 1.456091e+00 -1.476387e+00 7.366576e-01 -1.412426e+00 -2.213382e+00 3.051105e-01 1.516649e+00 5.922831e-01 6.763648e-01 -2.055290e-01 3.196724e-01 4.885771e-01 -5.789103e-01 -6.908435e-03 -3.633165e-01 6.005357e-01 3.325474e-02 -3.873944e-01 1.653500e-01 6.744888e-01 -2.267899e-01 -1.692195e-01 8.852970e-01 5.555308e-01 5.237248e-01 -1.540373e-01 -4.707992e-01 4.793777e-01 1.025652e-01 -2.497357e-01 1.130415e-02 -9.415540e-04 -1.879458e-01 -3.939684e-02 -2.672548e-02 -9.282684e-02 2.482201e-02 -1.542256e-01 1.303286e-01 -2.448960e-01 -9.316176e-02 4.283679e-01 1.072350e-01 -1.821137e-02 -2.499259e-02 -1.607258e-01 1.428818e-01 7.672479e-02 3.031769e-01 -2.900987e-01 1.520372e-01 -1.080930e-01 1.605244e-02 -7.625628e-02 2.363862e-01 2.517798e-01 1.603319e-01 1.773094e-02 -7.160337e-02 1.872826e-01 9.729264e-03 -1.685088e-01 -1.066302e-01 9.780695e-02 -7.955041e-02 3.323182e-02 -1.237605e-01 1.900649e-02 -2.080407e-03 2.261916e-02 3.948729e-02 5.695584e-02 5.567412e-02 -4.170251e-02 5.081453e-02 -5.202744e-03 -1.519898e-02 -1.908137e-02 1.984519e-03 -1.822885e-02 1.262049e-02 -2.660309e-03
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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68 -7.576421e+00 -2.172129e+00 -1.005425e+00 3.124336e+00 -4.463773e-01 7.719910e-01 4.182753e-01 -2.288693e+00 1.120521e+00 4.513723e-01 7.204577e-01 -1.208035e+00 1.662450e+00 -9.724729e-01 -2.951381e-01 -5.663379e-01 8.906290e-03 -4.985294e-01 1.775709e-01 -2.713132e-01 -5.610233e-01 -2.271196e-01 6.312199e-01 -2.897212e-02 3.305287e-01 -5.660584e-02 4.291432e-01 -4.305330e-01 1.670418e-02 -1.376368e-01 -7.468149e-02 -2.779398e-01 1.378281e-01 -1.788790e-02 -7.029506e-02 -2.208503e-01 3.964700e-01 -2.843530e-01 -1.644915e-01 1.673063e-01 -3.450943e-01 7.760986e-02 -2.847122e-02 1.258864e-01 -3.912449e-01 -1.327419e-01 2.687430e-01 2.294450e-01 1.065309e-01 3.309664e-01 2.701836e-02 -3.286149e-01 -1.672251e-01 1.535435e-01 -6.827567e-02 2.080154e-01 -2.844782e-02 -3.518753e-01 6.115830e-02 1.055201e-01 5.945503e-02 -1.132676e-01 -1.929284e-01 3.156423e-02 5.150650e-02 -4.526928e-03 1.230383e-01 -1.266770e-02 1.052361e-01 -3.007299e-02 6.152921e-02 -1.018587e-01 -7.005807e-02 -1.539786e-02 7.169462e-02 7.928474e-03 -2.190763e-03 2.924278e-03 -1.106990e-02 -3.968582e-03 8.119046e-02 -1.246684e-02 -1.630522e-02 -1.160605e-02 2.236443e-02
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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