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annotate test-data/proj.dat @ 0:4f3222cb5cf6 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:54:45 +0000
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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diff changeset
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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diff changeset
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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11 7.218967e+00 3.738089e+00 -2.048188e+00 -9.620383e-01 -4.874271e-01 -1.956091e+00 5.247694e-01 -1.843444e+00 7.223175e-01 5.117645e-01 -3.831429e-01 5.535632e-02 -6.318235e-01 1.398199e+00 4.782602e-01 9.292427e-01 2.137116e-01 2.997021e-01 1.058951e+00 -4.073340e-01 4.281113e-01 1.067703e-01 -9.782205e-01 1.271739e-01 7.611042e-01 -5.094050e-01 -2.143400e-01 -8.705875e-01 -5.196015e-02 -1.669901e-01 2.879081e-01 -1.564422e-01 1.854455e-01 6.946904e-01 4.811689e-02 1.624629e-03 6.385042e-02 -4.266924e-01 1.270822e-01 -1.439870e-03 3.163570e-02 1.150915e-01 3.524979e-01 9.207333e-02 -2.770699e-01 -2.797316e-02 3.669382e-01 -3.265130e-01 -1.262002e-01 -1.851473e-01 3.675877e-01 9.194223e-02 -1.241512e-01 -1.564924e-01 -5.940530e-02 -3.375700e-01 3.527659e-02 3.816982e-02 2.281776e-01 4.646329e-02 -8.632253e-02 -3.819402e-01 -1.343274e-01 -1.499698e-01 2.664333e-02 1.228013e-01 -3.608931e-02 1.726991e-02 -2.849226e-02 -4.011895e-02 3.925274e-02 8.913841e-03 -7.106730e-02 -3.248488e-02 -1.780801e-02 9.327678e-03 -1.945679e-02 3.211453e-02 -2.695640e-03 -9.303062e-04 6.067771e-02 -4.363723e-03 7.865281e-03 -1.125393e-02 -2.242281e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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14 1.055034e+00 7.057497e+00 8.087552e-01 -3.517420e+00 -1.767943e+00 7.968030e-01 1.257160e-01 -7.908842e-01 -4.268128e-01 1.658451e+00 5.506624e-01 -3.466009e-01 -7.299054e-02 -4.098369e-01 -1.054692e+00 6.945656e-02 -2.584954e-01 4.281061e-01 9.203761e-01 2.039295e-01 -4.452994e-01 1.078521e-01 3.386384e-01 -1.745827e-01 2.129429e-01 -7.901858e-04 -2.761305e-01 -5.536177e-01 -2.319034e-01 -1.730295e-01 -9.011130e-01 -6.896965e-01 -1.387577e-01 -9.393851e-02 5.025847e-01 1.181313e-01 -2.049883e-01 4.834723e-01 -3.622055e-01 -4.110891e-01 2.638557e-01 4.191702e-02 3.730313e-01 6.360466e-02 1.342243e-03 4.357605e-01 4.015860e-01 3.624816e-01 4.598511e-02 7.005518e-02 -1.153942e-01 2.888603e-01 1.391873e-02 -2.584654e-01 3.309166e-02 2.390989e-01 1.578305e-01 1.603157e-01 6.532969e-02 -6.725985e-02 7.443466e-02 1.223628e-01 7.705955e-02 -1.101770e-01 -8.357031e-02 -1.304531e-01 -1.322733e-02 3.247016e-03 -6.232291e-02 4.942276e-02 -1.329690e-01 -1.217496e-01 -3.141129e-02 1.954462e-02 7.568898e-02 6.975797e-02 6.223523e-02 1.170425e-02 2.344657e-02 -2.923181e-02 2.108273e-02 1.696189e-02 -4.514421e-03 -2.538050e-02 -2.897646e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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15 7.822925e+00 3.553735e+00 -1.027883e+00 -2.205760e+00 -9.654269e-01 -3.114313e-01 7.270880e-01 -8.780708e-02 -3.382353e-01 1.021043e+00 -1.581148e+00 -5.492556e-01 -8.926281e-01 2.495724e-02 9.321986e-01 9.592726e-01 -1.172918e+00 7.031732e-01 7.160887e-01 -1.606233e-01 -2.011416e-01 -5.263943e-01 6.229539e-01 6.406015e-03 -9.691374e-01 -5.681948e-01 -4.028085e-02 1.785159e-01 1.818436e-01 6.963953e-02 -1.494082e-01 6.408245e-01 1.686717e-01 -2.765274e-02 -1.073912e-01 -2.843160e-01 -1.809582e-01 5.771561e-01 6.466191e-02 2.033380e-01 -2.088738e-01 1.733286e-01 9.525973e-02 -1.791157e-01 -1.671940e-01 -3.327860e-01 -7.764975e-02 1.804744e-01 -2.075068e-01 1.482839e-01 8.691959e-02 -1.153131e-01 -1.592782e-01 -3.323122e-02 5.453887e-02 2.379379e-02 -8.548854e-02 -1.765213e-01 7.696486e-02 1.349214e-01 -3.967535e-02 6.336646e-02 -5.317305e-02 2.258609e-01 -3.238544e-02 -1.065879e-01 1.206569e-01 3.995024e-02 -1.689830e-01 -8.498470e-02 -1.511976e-03 1.357362e-01 6.508489e-02 -2.049868e-02 -1.775219e-02 6.270169e-02 -8.760929e-02 4.156143e-02 8.140224e-02 1.599894e-04 7.260968e-03 -3.186923e-02 3.526039e-02 -2.368669e-03 5.839609e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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16 -2.876587e+00 4.624563e+00 -1.319854e+00 -5.773296e-02 -1.513377e+00 -7.081946e-01 -9.164904e-01 6.953521e-01 -5.263983e-01 1.068609e+00 -5.900005e-01 -1.021746e+00 -1.497227e+00 -3.551710e-01 -8.782380e-01 -1.557170e-01 1.081502e+00 3.367488e-01 -5.241482e-01 -7.339111e-01 2.672800e-01 -1.274290e-01 -1.202582e+00 5.080823e-01 -6.040525e-01 2.768544e-01 8.269856e-01 -4.926839e-01 -9.842308e-01 8.335615e-01 1.032304e-01 -1.335510e-01 -3.719953e-03 -6.096314e-01 -1.772976e-01 -6.544938e-02 4.654947e-01 -1.546226e-02 -2.198046e-01 -9.180775e-02 4.308437e-01 3.283348e-01 -6.585728e-02 -5.503151e-01 -2.541018e-01 3.014581e-03 -1.256376e-01 4.387327e-02 6.973364e-02 2.450200e-01 6.279170e-02 7.856053e-02 1.719898e-02 -1.159401e-01 5.072569e-02 4.981944e-02 3.015530e-01 -1.582878e-01 7.324810e-02 2.470530e-02 6.271256e-02 8.086772e-02 -8.219331e-03 2.505058e-02 6.159049e-02 3.798178e-02 -9.803996e-03 -4.241168e-02 6.519549e-02 1.720005e-02 6.265047e-02 9.630019e-02 -8.388824e-03 -3.073786e-03 4.263122e-02 -6.312509e-02 -6.130265e-02 -2.870672e-02 5.338569e-02 1.538988e-02 4.108825e-02 2.817914e-02 -1.996062e-02 7.956513e-03 5.513717e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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21 1.686812e+00 4.520666e+00 -1.159574e+00 2.210594e+00 -1.181008e+00 -2.366470e+00 -1.792272e-01 2.070064e+00 -1.191555e+00 6.906572e-04 6.342987e-01 3.207652e-01 -1.312834e-01 6.028155e-01 3.075505e-01 -4.651761e-02 -8.734041e-01 2.217084e-01 -7.357149e-02 3.333380e-01 4.386818e-01 2.276956e-01 2.190756e-01 -7.856287e-01 3.596946e-01 -4.291641e-01 1.362469e-01 -4.187171e-01 -4.808265e-02 5.003842e-02 2.176960e-01 -2.449015e-01 -2.769352e-01 -3.409422e-01 -5.198452e-01 2.108688e-01 -2.225030e-01 -5.393195e-02 4.470642e-01 -3.000090e-01 2.657480e-01 -2.004541e-01 1.499949e-01 1.217187e-01 4.672216e-01 1.410942e-01 9.487351e-02 4.110951e-01 -4.757081e-02 1.111564e-01 8.684986e-02 2.236187e-01 -2.665060e-02 1.562990e-01 9.874970e-02 7.947859e-02 2.691471e-03 -1.233998e-01 -9.718053e-02 -1.261546e-01 6.480481e-03 -8.378296e-03 7.019364e-02 -1.083517e-01 -1.327827e-01 7.371238e-02 -5.588667e-02 -6.232727e-02 -5.480329e-02 -4.969561e-03 -1.382157e-02 5.068454e-02 1.267755e-01 3.636744e-02 1.966385e-02 2.082861e-02 -2.495767e-02 -2.744051e-02 1.986494e-02 -1.435875e-02 8.985274e-02 -8.874523e-02 2.147975e-03 -2.066778e-02 1.442587e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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22 7.623863e+00 2.364664e-01 -2.220043e+00 6.968509e-04 -4.911552e-01 -7.976095e-01 -3.044202e-01 -1.088554e+00 -1.305272e+00 -2.520464e-01 4.852721e-02 -1.844199e-01 8.249489e-01 4.465297e-01 9.084325e-01 1.346436e+00 -4.514202e-01 -2.392358e-01 -1.497308e-01 -1.411969e-01 7.806372e-02 6.080016e-02 -5.141392e-01 2.027060e-01 -1.718222e-01 -7.454697e-01 -9.121236e-01 -4.242060e-01 1.691281e-02 -4.211603e-01 2.332144e-01 9.746313e-02 -2.314387e-01 -6.725238e-01 4.352561e-01 1.018553e-03 -1.089651e-01 -2.357546e-01 -5.175831e-01 2.933704e-01 7.401022e-02 2.560586e-01 -3.934529e-01 -1.146023e-01 5.588477e-01 -1.525164e-01 2.852404e-01 1.649848e-01 2.603878e-01 -3.271426e-01 4.355715e-02 -8.357234e-02 1.052488e-01 1.474393e-01 -4.283945e-02 2.830150e-01 -5.192828e-02 1.640298e-01 1.751065e-01 -1.854273e-01 -1.083193e-01 3.400286e-02 2.813705e-02 1.087272e-01 4.625374e-02 -1.428581e-01 5.269422e-02 -2.300899e-02 1.054116e-01 -1.182398e-01 -6.346186e-02 8.549575e-02 -5.770398e-03 1.199915e-02 -4.370593e-02 -4.002004e-02 -1.210885e-03 1.498281e-02 -1.695782e-04 -2.245790e-02 2.253691e-02 7.489182e-03 -2.980181e-02 1.966722e-02 2.493820e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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23 -2.408690e-01 -4.220995e-02 -2.183471e+00 -1.113672e+00 -7.016387e-01 4.160254e-01 -1.240611e+00 -4.707585e-01 -1.535350e+00 -2.405188e-01 -3.773089e-02 -9.136057e-01 -1.200824e+00 -1.054725e+00 1.197839e-01 -3.133254e-01 -7.259694e-01 -8.094814e-01 1.254825e+00 5.369064e-01 -7.871492e-01 2.656134e-01 7.845882e-01 2.216248e-01 -2.207407e-01 3.202006e-01 -1.280440e-01 1.110632e-01 -7.469110e-01 -3.152519e-01 1.455490e-01 5.540105e-01 -6.296681e-01 1.733221e-01 -3.973038e-01 2.194702e-01 3.092213e-01 1.031889e-01 -3.254153e-01 1.343897e-02 -1.685563e-01 3.371620e-01 -4.837447e-01 3.106376e-01 -1.687862e-01 1.756711e-01 -2.858888e-01 1.669195e-01 -4.205251e-02 -4.102037e-01 1.228648e-01 -1.938934e-01 -3.157961e-02 1.540315e-01 6.990584e-02 -3.513002e-01 3.037048e-01 8.291315e-02 5.022353e-02 -8.878527e-02 -6.684597e-02 6.373345e-02 -7.793420e-02 -1.481098e-01 -1.038970e-01 6.735946e-02 1.705924e-02 -4.249796e-02 1.093165e-01 1.000970e-01 5.229229e-02 -4.760774e-02 -6.314660e-02 -1.107076e-01 -1.097181e-02 -1.925254e-02 6.849730e-02 1.989040e-02 1.579575e-02 3.902581e-02 1.570931e-02 -3.485609e-02 5.611966e-02 -1.699416e-02 7.107976e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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24 -9.117607e-01 3.397992e+00 -4.566343e-01 1.110845e-02 -1.948722e-01 1.139229e+00 1.322193e+00 -1.524623e+00 3.542824e-01 -4.278440e-01 6.855028e-01 9.039517e-01 -1.785571e-01 -1.425485e+00 2.279358e-01 -9.772675e-01 -1.403211e+00 -1.230849e+00 -4.932157e-03 8.843531e-02 6.995985e-01 -5.238726e-01 -5.658614e-01 6.403800e-01 -1.740758e-01 -6.728147e-01 -1.948583e-01 6.083908e-01 1.775983e-01 -7.224638e-01 -1.062871e-01 -1.901390e-01 3.392639e-02 -1.906924e-01 -4.851772e-01 1.979882e-01 1.776052e-03 -3.034276e-01 6.413726e-01 -2.722080e-01 3.388064e-01 3.170838e-01 3.015905e-01 1.373768e-01 -2.701801e-01 -1.474447e-01 1.859731e-01 9.389599e-02 6.136119e-02 -4.732731e-02 -8.773516e-02 -1.361418e-01 2.890290e-01 -6.521053e-02 2.097926e-01 -1.568519e-01 2.348899e-02 -8.758673e-02 -4.369828e-02 -6.503703e-02 2.763248e-02 -1.262864e-02 1.366191e-01 1.833039e-02 5.499720e-03 -8.746134e-02 6.801947e-02 -1.734422e-01 1.373188e-02 4.172359e-02 -2.104240e-02 2.036561e-03 8.023158e-02 -1.144318e-01 1.133361e-01 -1.699649e-02 -5.501828e-02 -6.809657e-02 2.346671e-02 -1.718420e-02 -1.280268e-02 4.994874e-03 -3.197400e-02 2.350595e-02 -9.402618e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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25 -4.392220e+00 4.349664e+00 -2.350824e+00 2.226055e+00 6.802501e-01 1.366678e+00 -1.424254e-01 -2.006149e+00 -1.726669e+00 -9.608357e-01 8.986022e-01 -4.430623e-01 -5.512006e-01 2.498992e-01 -1.659516e-01 -1.546533e-01 -2.158288e-01 -7.906424e-02 -8.008590e-01 2.105497e-01 2.232713e-01 -4.553733e-01 -4.326915e-01 2.408842e-01 1.805600e-01 4.876852e-02 3.741452e-01 4.031568e-01 -3.761278e-01 3.603710e-01 -3.526575e-01 3.083811e-01 1.001248e-02 5.427625e-01 -7.028125e-03 1.240790e-02 5.162789e-01 4.349127e-01 -1.035986e-01 -4.167324e-01 -1.674262e-02 8.362311e-02 -1.628655e-01 -2.850737e-01 3.187603e-01 5.299651e-01 4.143026e-01 8.517546e-02 -1.978411e-02 1.897715e-01 1.203156e-02 -2.459685e-02 1.123494e-01 2.238414e-01 -1.942051e-01 -7.173302e-02 -1.302992e-01 4.038435e-02 2.128815e-01 3.971187e-02 -7.245026e-03 -1.412585e-01 1.267878e-01 2.406478e-01 -7.454667e-02 1.505531e-01 -2.647713e-01 5.307989e-02 -1.436756e-01 -3.022357e-02 -2.180237e-02 -6.623654e-02 1.120985e-02 -8.135067e-02 -7.727821e-02 -2.090002e-02 -5.900416e-03 -8.981775e-03 -6.077056e-02 -1.279281e-02 -3.085833e-02 -1.607180e-02 -2.272865e-02 -1.739362e-03 1.062240e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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34 -1.885036e+00 6.657311e+00 3.735022e+00 3.073375e-01 -2.298290e+00 1.859594e+00 3.197732e-01 1.324061e+00 -6.767989e-01 1.184379e-02 -4.767341e-01 1.184225e+00 1.267542e+00 1.243024e-01 -9.200089e-01 7.472212e-01 2.981959e-01 -1.593311e+00 -6.482909e-01 -2.810204e-01 1.061571e+00 4.883236e-01 5.137133e-01 8.843630e-01 2.461127e-01 2.114544e-01 2.940696e-02 -3.067376e-02 2.538709e-02 -3.512684e-02 -3.995641e-01 1.850306e-01 5.316793e-01 -3.149447e-01 2.184230e-01 1.978119e-01 2.944675e-01 -3.460033e-01 -1.791076e-01 -5.225192e-02 1.507594e-01 9.866922e-02 -1.471365e-01 -1.074851e-02 -1.144780e-02 -2.351022e-01 1.674164e-01 -1.253839e-01 -3.875895e-01 -1.002287e-01 -6.536337e-02 -3.892198e-02 -5.551595e-03 -2.031058e-02 -1.719215e-01 6.879088e-02 8.502924e-02 -2.421810e-02 1.503483e-01 -2.652458e-01 -1.557790e-01 -2.756263e-02 6.665611e-02 4.422475e-02 -1.796415e-01 -7.949754e-02 -1.217052e-01 -2.545645e-02 -7.375225e-04 1.189347e-01 3.727011e-02 2.650839e-02 1.630679e-02 3.829033e-02 -7.982409e-02 7.355370e-02 -2.539298e-02 3.423121e-02 1.407401e-02 6.622829e-02 2.515848e-02 -4.512650e-02 4.143015e-02 -1.298561e-02 3.605422e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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35 -2.634016e+00 6.117006e+00 -5.716248e-02 1.370984e+00 -1.311464e+00 1.168427e+00 -4.548465e-01 1.713417e+00 -4.325094e-01 2.348018e-01 -4.684119e-01 7.048842e-01 4.605517e-01 -7.629812e-01 -1.474635e-01 3.948440e-01 4.382115e-01 -1.022364e+00 2.559985e-01 6.058610e-01 -1.060652e-01 -7.663137e-02 2.239703e-01 8.575639e-02 1.096422e-02 2.338264e-01 5.604825e-01 -2.542816e-01 3.143392e-01 4.843289e-01 6.088275e-01 1.682672e-02 -2.130514e-01 4.306652e-01 1.475507e-01 1.054246e-01 4.643139e-02 9.297883e-01 -5.596715e-02 2.083984e-01 7.703702e-02 -3.187455e-01 1.378588e-01 4.305169e-01 -2.967893e-01 -2.827327e-01 -1.571028e-01 -1.545163e-01 -6.318005e-02 1.734001e-01 3.676600e-01 -3.095363e-01 3.102669e-01 -2.113458e-01 -8.814250e-02 1.020431e-01 -4.768574e-02 7.376364e-02 -4.923952e-02 -5.272468e-02 5.583313e-03 -1.784571e-02 -1.091340e-01 -3.024851e-02 -2.157300e-02 -4.961573e-02 -1.476878e-01 -3.366452e-02 -2.411791e-02 -6.967828e-02 -6.542805e-02 1.241269e-01 -4.311007e-02 8.231737e-02 4.148998e-02 -6.083013e-02 -1.820062e-02 5.514560e-02 -1.490249e-02 -4.142904e-02 -4.259049e-03 1.271967e-02 -2.166259e-02 -1.483539e-02 1.223139e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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42 -3.031488e+00 4.239982e+00 7.375245e-01 1.782393e-01 1.078188e-01 4.534380e-01 -5.276835e-01 2.971605e+00 1.290128e+00 -7.684086e-01 1.130053e+00 2.648404e-01 2.743053e-01 1.285726e+00 4.593883e-04 6.698107e-01 5.056342e-01 1.542412e-01 -2.096172e-01 -6.417464e-02 3.800171e-01 -2.809680e-01 -5.673076e-01 -8.615976e-01 -8.731380e-02 4.694641e-01 -7.307014e-01 3.339954e-01 1.210283e-01 2.181004e-01 7.149003e-02 -4.420968e-01 -2.624697e-01 2.129122e-01 -4.274340e-02 6.156525e-01 -9.679304e-02 -2.457664e-01 -7.111982e-02 1.729522e-01 -5.034920e-01 1.256316e-01 -3.475484e-01 1.524611e-01 -3.281734e-01 2.509206e-01 2.359196e-01 2.457064e-01 -3.063353e-01 -1.987482e-01 6.405473e-03 -1.013371e-01 -1.550794e-01 2.815560e-01 1.232657e-01 -2.341396e-01 3.075148e-01 -2.467252e-05 -3.870234e-02 2.476363e-01 1.224218e-01 1.066382e-01 1.622471e-03 1.102733e-01 -6.146520e-02 -1.408441e-01 -1.413258e-01 -2.117071e-03 -1.158699e-01 -2.107651e-02 3.727332e-02 -3.783110e-02 -1.407892e-02 -4.708227e-02 1.075315e-01 -5.596329e-02 -1.022733e-01 3.790344e-02 -8.071343e-03 2.761044e-02 6.762644e-03 1.375186e-02 -5.259271e-03 7.195970e-03 6.726122e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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43 -5.495803e+00 -1.876538e+00 -1.523655e+00 -9.954325e-02 3.903212e-02 2.529075e+00 -3.786649e-01 1.265315e+00 -8.251188e-01 -1.776624e-01 1.600407e-02 -7.512768e-01 7.798906e-01 6.702714e-01 -4.491128e-01 1.067337e-01 2.024994e-01 -5.872988e-01 5.150558e-01 4.533586e-01 4.792452e-01 2.687437e-01 4.138262e-01 -4.600570e-01 -8.317118e-01 -1.476938e-01 -4.702434e-01 -4.114599e-02 -2.811875e-01 -3.177886e-01 1.197270e+00 2.417029e-01 1.848359e-01 -1.566440e-02 -3.810044e-01 4.718795e-01 4.117401e-01 -3.590665e-01 2.231578e-01 5.181809e-01 -1.106016e-01 1.676019e-01 3.914503e-01 -3.825957e-01 -1.882702e-01 -7.074583e-02 -2.983787e-02 -1.267097e-01 2.335505e-01 -1.153515e-01 9.181032e-02 5.073439e-01 -8.501007e-02 -2.176207e-01 -1.230004e-01 3.451434e-02 -2.209613e-01 -1.193848e-01 1.575082e-01 1.780317e-01 -5.071523e-03 1.606360e-01 5.603205e-02 2.470607e-02 9.603743e-02 -8.451184e-02 -8.306920e-02 -1.750355e-02 -1.789702e-01 6.221266e-02 -2.597645e-02 -3.024823e-02 -5.817816e-03 -5.019361e-02 -4.226363e-03 7.976865e-02 1.135703e-01 -5.608927e-03 -1.270131e-02 9.426580e-03 1.665276e-02 9.456929e-03 -1.357725e-02 2.250660e-02 -1.080144e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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44 -5.949702e+00 7.292809e+00 1.150047e+00 -5.367704e-01 -1.821521e-01 1.394985e+00 2.464459e+00 2.188597e-01 -7.399168e-01 -1.939916e-02 3.406337e-02 8.412701e-01 3.100602e-01 2.458984e-01 3.422721e-01 1.061348e+00 -1.363063e-02 5.959864e-01 -2.287319e-01 -4.214224e-01 3.205687e-01 4.146215e-01 1.438239e+00 3.823202e-01 4.525696e-01 2.315764e-01 -3.149125e-01 4.303571e-01 -1.046954e-01 1.369622e-01 -1.629685e-01 -5.794615e-02 -3.818194e-01 -2.386849e-01 -1.743298e-01 -2.921035e-01 -4.422274e-01 -6.881239e-01 6.248541e-02 -1.228669e-01 -1.356475e-01 -2.793697e-02 -2.032422e-01 -4.085777e-01 2.356232e-02 8.139937e-02 -2.787973e-01 -1.626397e-01 1.518496e-02 1.755736e-01 3.401415e-02 -1.410228e-01 3.021455e-01 -2.147879e-01 -1.634685e-01 -1.680113e-01 3.007504e-01 4.850725e-02 1.951568e-01 1.066473e-01 3.205366e-01 -7.701003e-02 4.248852e-03 6.028852e-02 -1.714348e-01 4.681250e-02 1.334803e-01 4.158835e-02 1.631087e-02 -9.226151e-02 -9.047911e-03 6.382140e-03 -9.707844e-03 1.718914e-02 -4.053888e-02 -8.120091e-02 3.941869e-02 -6.512849e-04 -1.140766e-02 -8.080640e-02 1.426168e-03 2.319412e-02 2.454008e-02 1.995064e-02 -1.388577e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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45 -7.637547e-01 -4.594204e-01 5.434730e-01 -2.079248e+00 -4.021996e-01 2.038557e+00 5.864927e-01 2.436403e-01 3.053970e-02 3.011308e-01 4.627938e-01 -6.367973e-02 7.752011e-01 -4.339646e-01 1.824569e-01 6.947951e-01 -1.241889e-01 2.327830e-01 -3.708461e-01 6.835308e-01 1.953076e-01 1.763315e+00 -8.879585e-01 2.731784e-02 6.311841e-01 8.487059e-02 -2.263309e-01 -1.605933e-01 -3.782931e-01 5.584097e-01 2.759535e-01 4.014482e-01 -3.044936e-01 3.717339e-01 -1.079418e-01 -5.007964e-01 1.220445e-01 -3.703393e-02 2.464809e-01 -1.273699e-02 2.008496e-01 1.688792e-01 -1.596486e-01 3.736064e-02 1.929245e-01 3.917896e-01 3.345183e-01 -4.717896e-03 -3.330224e-02 -1.751568e-01 1.856835e-02 -1.482200e-01 6.438924e-02 3.378134e-02 3.619273e-01 4.148960e-03 -2.926019e-01 -1.862242e-01 8.719614e-02 -4.410352e-02 -1.999014e-01 1.087072e-02 -2.024680e-02 -1.661440e-01 1.420593e-02 -6.855807e-04 6.700200e-02 1.124233e-02 7.121415e-02 -1.630025e-01 6.898256e-02 -6.217116e-03 -1.691030e-02 5.908484e-02 6.124338e-02 8.246050e-02 -6.998372e-02 4.649111e-03 1.572889e-02 2.920544e-02 -7.077537e-02 4.905960e-02 3.405779e-03 -4.112272e-03 1.144407e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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48 1.003860e+00 -4.909282e+00 -1.254652e+00 4.685977e-01 5.439827e-01 4.947799e-01 2.043532e+00 -8.597751e-01 1.055648e+00 3.963225e-01 -1.351061e-01 -5.725866e-01 4.836872e-01 -4.642547e-01 -9.111347e-01 -6.701585e-01 -4.518491e-01 5.734394e-01 -5.431033e-01 1.008731e-01 1.113538e+00 3.123748e-01 1.843002e-02 3.054719e-01 -4.087489e-01 -3.259483e-01 9.770072e-01 -3.515772e-01 3.894176e-01 1.095876e-01 -6.652948e-02 2.303812e-01 -5.266089e-01 -3.290443e-01 5.695689e-01 5.854172e-01 -1.580609e-01 1.796454e-01 -3.485036e-04 2.479515e-01 2.160743e-01 2.605144e-01 2.580896e-02 -4.360307e-01 -2.513363e-01 -2.157885e-02 7.225533e-02 -4.881425e-02 -4.896306e-02 -2.226584e-01 1.523630e-01 4.478800e-01 2.916982e-01 1.473325e-01 4.044683e-02 -4.539059e-02 4.253825e-05 8.601450e-02 -2.103575e-01 1.335055e-01 2.022793e-01 -2.095612e-01 -1.164717e-01 1.745361e-02 -1.650543e-01 -1.271779e-01 2.555253e-02 -3.952792e-02 1.134950e-02 -1.142778e-01 -1.228033e-01 -3.349059e-02 -5.927924e-02 1.716446e-03 2.019964e-02 1.990704e-02 2.653466e-02 -2.373459e-03 -4.437238e-02 3.821661e-02 2.375444e-03 -1.415766e-03 4.619586e-02 2.660001e-03 4.139010e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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50 2.426312e+00 -4.256066e+00 3.018384e-01 3.054623e+00 -1.500860e+00 3.894714e-02 -1.408126e+00 1.456503e+00 1.289949e+00 3.674163e-01 -1.330764e-01 4.946646e-01 5.217492e-02 -5.365903e-01 7.498239e-01 -6.440091e-01 -1.920427e-02 -3.832484e-01 -3.294428e-01 1.813318e-01 -6.935279e-01 -5.105639e-01 2.222855e-01 -5.466727e-01 -2.065121e-01 -6.124281e-02 -8.019444e-01 -2.466378e-01 -5.206636e-01 1.144507e-01 -7.410908e-01 -4.010547e-01 -1.411302e-01 -9.413050e-02 -1.214854e-01 1.305946e-01 -6.643672e-02 -1.968169e-01 -1.787906e-01 -2.890617e-01 -1.511698e-01 -4.475151e-02 2.015562e-01 1.235177e-01 -1.626132e-01 2.619075e-01 -2.555374e-01 -3.328928e-01 -2.244802e-01 -1.201374e-01 7.199857e-02 -6.465380e-02 1.601293e-01 -3.945855e-02 4.641979e-02 2.767121e-01 1.086982e-01 -4.507543e-02 2.477410e-01 -6.123273e-02 -4.133366e-02 -1.389191e-01 -5.941232e-02 -2.186213e-02 8.301286e-02 -1.148342e-01 -1.990882e-02 -1.650495e-01 2.995579e-02 -1.039467e-01 5.410192e-02 6.595227e-02 1.162500e-02 9.990722e-02 3.419744e-02 5.910335e-02 3.932543e-02 -1.344513e-02 -6.799384e-02 3.507570e-02 -2.565428e-02 -5.712297e-02 -2.409759e-02 3.619324e-02 9.066854e-04
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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52 -5.642679e+00 -2.571944e+00 -1.466225e+00 1.913043e-01 5.823146e-01 1.043020e+00 5.200711e-01 -1.656935e+00 2.985905e-02 -1.509683e+00 -1.212477e+00 1.481128e+00 5.255661e-01 -1.719917e-01 6.533693e-01 5.087506e-01 1.284204e-01 5.681130e-01 2.583870e-01 5.675772e-01 6.039023e-01 -5.975957e-01 4.311546e-02 9.094559e-01 -2.520445e-02 7.194150e-01 1.944051e-01 -1.251032e-01 -2.009477e-01 6.731158e-01 -1.898359e-01 -3.766659e-01 -7.765213e-01 3.577573e-02 6.941314e-02 1.847454e-01 -7.094137e-01 5.514287e-02 -1.179987e-01 -1.412862e-01 3.049096e-01 -2.447613e-01 1.971653e-01 2.875798e-01 2.129631e-02 1.915735e-01 1.059302e-01 -5.191666e-02 4.790111e-01 -7.801533e-02 1.524732e-01 6.863019e-02 -1.846991e-02 5.744533e-02 -2.044718e-02 1.135707e-01 -5.073855e-02 -9.270522e-02 -2.484743e-02 3.117273e-02 -2.906849e-01 2.121583e-01 1.041607e-01 -6.701897e-03 1.487672e-01 1.173421e-02 1.197558e-01 6.624296e-03 -8.787032e-02 1.696136e-01 7.763202e-02 4.182195e-02 -3.422824e-02 -7.393425e-02 1.449984e-02 -1.718279e-02 -2.619940e-02 6.189123e-02 -1.300015e-02 2.181922e-02 -6.661148e-03 -1.564183e-02 4.284165e-02 2.401455e-02 1.807020e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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53 -5.755404e+00 3.986526e+00 2.286881e+00 1.681135e+00 -1.128620e+00 -1.236115e+00 -8.068092e-01 6.032452e-01 7.324688e-01 -1.174060e-01 -9.733228e-01 5.454014e-01 -1.424993e+00 -1.113660e-01 -1.922484e-01 -5.524452e-01 -1.431629e-01 3.789539e-01 3.570459e-01 7.561529e-01 7.180881e-01 1.005715e+00 2.110837e-03 -3.317551e-01 -9.515545e-02 -1.115220e+00 4.621039e-01 6.781803e-01 -4.161204e-01 -4.812982e-01 -3.219057e-01 1.965250e-01 -1.748830e-01 -3.210658e-01 -5.431932e-02 -2.595852e-01 6.741606e-02 -1.635563e-01 -1.712143e-01 -2.724555e-02 2.525699e-01 -2.816306e-01 -1.848461e-01 1.901304e-01 -3.301656e-01 -2.142027e-01 1.831915e-01 -3.761403e-01 2.956126e-01 -1.236141e-01 -1.122327e-01 1.112164e-01 -3.339476e-02 2.727160e-01 -2.874934e-01 2.391752e-01 1.256354e-01 2.455365e-02 6.043456e-02 8.165326e-02 -1.433163e-01 3.128587e-02 -6.873115e-02 3.122714e-02 1.439683e-01 -8.941008e-02 -1.881336e-03 1.218623e-02 -2.113920e-02 5.961822e-02 2.541401e-02 -6.740448e-02 -7.228348e-04 5.680146e-03 -6.444619e-02 3.678243e-03 -7.907578e-02 1.908842e-02 -1.090075e-01 -1.612889e-02 3.310214e-02 4.494007e-02 1.315758e-02 -2.041405e-02 -2.502020e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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54 -1.381776e-01 -5.237325e+00 -1.981608e-01 1.462351e-01 -1.750337e+00 -1.388653e-01 -6.823560e-01 1.346616e+00 6.199033e-01 7.306522e-02 -1.099107e+00 1.141905e+00 -8.698509e-01 1.210281e+00 -2.450656e-01 -1.230512e+00 -1.302400e+00 2.350556e-01 1.399891e-01 -2.000778e-01 -9.963776e-01 -4.484258e-02 1.784048e-01 3.937645e-01 4.402831e-01 4.827494e-01 -4.461965e-01 -2.338930e-01 -2.424539e-01 1.000114e-01 8.718028e-02 -4.361236e-02 2.043463e-01 -3.176192e-01 1.544899e-01 3.926792e-01 -2.899625e-01 -2.716398e-01 -4.224150e-01 5.955743e-03 4.831420e-01 -3.037977e-01 3.928025e-01 -3.321409e-01 -9.916207e-03 1.846600e-01 -9.904665e-02 -1.455697e-01 -2.569715e-01 2.552734e-01 1.346122e-01 2.173956e-02 1.127569e-01 3.926231e-01 -1.214268e-02 4.032409e-02 -2.656083e-01 -7.280957e-02 -3.251838e-02 -2.038104e-02 -4.694821e-02 -7.872165e-02 -4.300155e-02 2.845461e-01 -1.283283e-02 1.164112e-01 1.122166e-01 -3.554781e-02 -1.774815e-02 -8.044745e-03 1.322221e-01 -3.029360e-02 2.021263e-03 -6.294978e-02 3.157911e-02 1.499402e-02 3.979279e-02 2.428658e-02 4.515787e-02 1.934436e-02 -1.487527e-02 5.769045e-02 2.670126e-02 -2.571660e-02 3.036952e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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55 -7.739631e-01 -6.217853e-01 1.043831e+00 -9.204357e-01 -4.880606e-01 4.192013e-01 -7.335197e-02 1.638806e+00 8.000242e-01 7.259252e-01 3.955367e-01 5.313148e-01 1.118948e-01 -2.992644e-01 4.558514e-01 -1.298743e+00 -2.886947e-01 8.475624e-01 6.483004e-01 -3.106820e-01 -3.024884e-01 -4.018608e-01 8.923399e-02 3.442639e-01 5.220223e-01 -9.186336e-02 -4.595955e-01 -3.453379e-01 -5.326028e-01 8.059534e-03 -1.921438e-01 -6.179350e-01 -2.891835e-01 -3.443799e-01 -7.019075e-02 -8.169179e-01 2.042079e-01 3.243239e-01 3.531388e-01 -1.545317e-01 -3.030289e-01 2.729391e-01 1.895730e-01 -4.047976e-01 -2.365970e-01 9.414794e-02 6.856367e-02 -1.471517e-01 -2.496418e-02 -3.646787e-01 -2.431698e-01 -1.329121e-03 -2.089411e-01 -6.894520e-02 -5.545440e-01 -2.757306e-01 -2.143748e-01 7.256996e-03 -1.548738e-01 -9.476646e-02 5.412230e-02 6.918303e-02 1.555794e-01 -2.362729e-02 -1.094115e-02 -9.671028e-02 -1.110177e-02 1.530807e-01 3.650633e-02 -4.342872e-02 -6.931359e-02 1.217208e-01 -8.888211e-02 -5.222709e-02 -6.018337e-02 -1.768621e-02 -3.145251e-02 4.014199e-02 -1.820706e-02 5.812431e-02 -3.794378e-03 -8.007705e-03 -4.793834e-02 -4.637948e-04 2.513614e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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56 -4.867398e+00 1.481858e+00 1.333121e+00 -6.054199e-01 -1.371236e+00 -7.218582e-01 -1.800573e+00 4.801383e-01 3.739431e-01 -3.778883e-01 2.773505e-01 -5.617423e-01 5.094308e-02 3.426153e-01 1.178858e-01 8.980379e-01 -1.653084e-01 -1.698159e-01 8.881407e-02 -1.483399e-01 -2.539138e-01 6.052508e-01 4.886538e-01 1.049025e+00 -1.156775e+00 -4.214371e-01 1.250949e-02 3.774313e-01 -4.775548e-01 -6.859004e-02 -1.118907e-01 -1.604262e-01 3.405788e-01 4.531785e-01 -2.571001e-01 -3.414168e-01 -2.128731e-01 3.160279e-01 3.358843e-01 -4.523353e-01 -2.476452e-01 -4.933543e-01 2.979225e-01 -1.331700e-01 -7.323075e-02 -1.428547e-01 -1.846168e-02 -1.146898e-01 2.390748e-02 -4.498609e-01 -3.028107e-01 2.097282e-01 1.624981e-02 1.059884e-01 2.945240e-01 1.975875e-01 9.814884e-02 -1.698185e-02 1.638740e-01 2.222127e-02 2.477864e-02 -1.164826e-01 5.117013e-02 1.719276e-01 9.863002e-02 4.961658e-02 -5.871785e-02 -4.393432e-04 5.324441e-02 -7.418872e-03 -1.079962e-01 -9.379432e-02 -1.339400e-01 -8.989642e-03 4.289808e-02 -6.576586e-02 -2.750682e-02 -4.047013e-02 6.333756e-02 -2.122265e-02 -3.189407e-02 4.090964e-03 -8.445285e-04 1.297621e-02 1.288767e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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57 9.431726e-01 -4.064360e+00 8.273779e-01 -1.732178e+00 -1.375085e+00 4.176319e-01 -6.760046e-01 5.358640e-02 -3.707985e-01 5.667876e-02 -8.334317e-01 2.263746e-01 4.092113e-01 4.103371e-02 3.674419e-01 2.329215e-01 6.013534e-02 1.119376e+00 -7.006561e-01 -5.476729e-01 3.556017e-01 -2.293155e-01 3.522057e-01 -3.847880e-01 1.309263e-01 -8.321724e-01 -9.522961e-02 -7.633063e-02 3.416520e-01 -4.140600e-01 3.960214e-01 6.220300e-01 1.129776e-01 2.501302e-02 -2.619152e-01 9.911431e-02 4.899399e-01 1.829817e-01 -5.159338e-01 -7.158945e-01 -1.707858e-01 -1.873612e-02 2.925680e-01 3.324604e-01 4.537945e-03 -9.936366e-02 1.007700e-01 -2.073594e-01 -2.561403e-01 -7.321904e-02 3.957183e-02 9.742602e-02 1.710190e-01 5.562581e-02 -6.821797e-02 -1.524878e-01 2.137741e-02 -1.470539e-03 -1.333238e-01 1.266784e-01 1.005576e-01 8.895496e-02 1.659949e-01 -1.506571e-01 4.989370e-02 1.528408e-01 9.426358e-02 -1.111747e-01 1.066939e-01 -2.168202e-02 -1.121373e-01 -5.799135e-02 1.734115e-01 -1.999561e-02 4.231591e-02 -8.074051e-02 -2.747483e-03 6.186934e-02 -2.563948e-02 6.033478e-02 -3.435828e-02 6.727746e-03 1.242428e-03 -2.531799e-02 1.991039e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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58 4.204092e+00 -6.718755e+00 -1.676392e-01 -7.850949e-02 -2.752844e+00 -5.172152e-01 -6.945083e-01 -3.523646e-01 9.203115e-01 -4.957281e-01 -9.977449e-02 1.744212e+00 3.819484e-01 1.313463e-01 -1.732548e-01 1.700475e-01 1.370266e+00 2.360439e-01 6.128628e-01 -3.247264e-01 -1.785851e-01 1.416673e-01 5.451340e-01 3.524939e-01 3.545537e-01 -1.083516e+00 -3.461558e-01 1.917078e-01 -1.934971e-01 4.147701e-01 3.245550e-01 3.471368e-01 -1.551880e-01 -1.485646e-02 -2.419158e-01 -7.724600e-02 4.675280e-01 1.590061e-01 -1.396587e-01 1.029368e-01 3.184163e-01 1.154945e-01 5.573422e-02 5.486003e-02 4.232449e-02 -7.315324e-02 2.429898e-02 1.551009e-01 3.837044e-01 1.138114e-01 -1.953745e-01 -8.602573e-02 1.470698e-01 -3.695667e-02 -3.895866e-02 -2.223718e-01 -4.251315e-02 7.206115e-02 -3.608237e-01 8.850794e-02 3.568101e-02 -5.298446e-02 1.443828e-01 1.278012e-01 -1.595532e-02 7.852342e-02 -5.216890e-02 2.145809e-03 -4.104541e-02 2.335695e-02 9.507946e-02 -5.915983e-02 -3.998273e-02 9.134433e-02 7.943952e-02 2.003366e-02 2.129869e-02 7.009268e-02 -2.090489e-02 -9.406263e-02 1.495298e-02 -4.026283e-02 -9.554131e-03 1.395922e-02 -6.222297e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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59 -8.099847e+00 -8.745002e-01 -1.837469e+00 -7.329327e-01 3.090403e-01 1.257351e+00 8.830503e-01 -7.221755e-01 1.071968e+00 -1.391651e+00 8.786743e-01 6.204003e-01 8.213298e-01 5.142997e-01 9.346539e-01 1.295445e+00 4.465008e-01 -4.159812e-01 -3.971332e-01 -4.216997e-01 -1.159226e-01 2.599244e-01 8.171013e-02 -1.228921e+00 -2.071061e-02 -7.858974e-01 5.456358e-01 -6.766459e-01 -1.706852e-01 -2.396990e-02 -7.982310e-01 1.664616e-02 -2.526805e-01 -1.909969e-01 1.897413e-01 1.987006e-01 -1.170958e-01 6.269135e-01 -7.548827e-02 -3.407476e-01 1.529959e-01 -1.769059e-01 1.096597e-01 -7.100473e-02 -2.539786e-01 7.173416e-02 -3.896267e-01 1.696499e-01 -1.431727e-01 -9.456956e-02 -9.298476e-02 -7.468525e-02 -2.243938e-01 -2.468603e-01 -6.177899e-02 -1.996938e-01 2.253185e-02 -1.457593e-01 8.190210e-02 -4.959537e-03 -1.342006e-01 6.273160e-02 -1.513515e-01 1.792308e-01 6.981850e-03 8.763134e-03 -5.255687e-03 5.920998e-02 5.898988e-02 -4.359842e-02 4.071918e-02 3.299255e-03 7.833165e-02 -1.028640e-01 -4.084284e-02 2.647188e-03 7.481367e-02 -3.050082e-02 -2.377656e-02 -6.454714e-03 -1.540938e-02 -8.547825e-04 -7.432211e-03 -9.890971e-03 -4.378020e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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60 -1.908194e+00 -6.998624e+00 -6.254057e-01 -2.615266e+00 -5.277506e-01 2.803993e+00 7.955243e-01 5.234706e-01 7.508207e-01 2.834381e-01 -5.893148e-02 -1.529778e+00 -3.922900e-01 -1.756332e-01 -2.580515e-01 1.870004e-01 5.967731e-01 -2.849310e-01 4.653280e-01 -1.457636e-01 -1.943127e-01 1.386897e-01 -2.418550e-01 -8.159529e-01 4.517234e-01 -4.017105e-01 3.013092e-01 9.486229e-01 -1.281379e-01 1.890017e-01 -4.510924e-01 4.584599e-01 2.395865e-01 -1.091209e+00 -2.194094e-01 -3.833175e-01 -5.083455e-01 -5.391130e-02 -1.864327e-01 4.561840e-01 -5.441015e-01 3.556819e-01 2.700253e-01 3.508125e-01 1.594886e-01 1.525193e-01 1.302074e-01 -2.623213e-01 5.925461e-03 1.639908e-04 -4.768549e-02 -3.870597e-03 -6.077081e-02 -3.457886e-02 -7.154025e-03 2.348352e-01 -3.975424e-02 7.883842e-02 -1.304987e-01 -2.349841e-01 -2.193865e-02 -1.626809e-01 -1.651231e-01 -7.732749e-03 -1.201637e-01 1.075853e-01 -1.371048e-01 -2.306338e-02 -5.652564e-02 8.670281e-02 5.080153e-02 -5.220846e-02 7.859895e-02 -4.472478e-02 -2.087874e-02 -3.236983e-02 -4.750464e-02 -4.467494e-03 3.155906e-02 -1.937358e-02 -5.084425e-03 2.140917e-02 -2.879898e-03 2.236779e-03 1.291138e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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61 -1.366051e+00 -4.160885e+00 -2.570292e-01 -1.954534e+00 -2.431833e+00 5.975841e-01 6.653526e-01 -1.189587e+00 -1.494895e-01 -1.977724e+00 -7.841415e-02 -3.408491e-01 2.428127e-01 6.219857e-01 -1.250127e+00 6.907547e-01 2.739694e-01 4.870742e-01 2.658385e-01 3.179924e-01 -4.803086e-01 -5.155195e-01 1.191429e-01 -2.801223e-01 2.767741e-01 3.853426e-01 7.639215e-01 3.313452e-01 2.522137e-02 -4.897109e-01 9.377643e-02 3.120757e-02 -2.511940e-01 1.129423e-01 -2.418255e-01 7.875890e-02 -4.570259e-01 -3.361343e-01 9.286186e-02 -4.637348e-02 6.591018e-02 1.105318e-01 -1.872189e-01 -2.125032e-02 -5.089014e-02 1.245003e-01 1.616663e-02 -4.084261e-02 -1.236671e-02 -6.825341e-02 -3.018808e-01 -4.277168e-02 -8.289669e-02 -3.537661e-01 -1.232950e-01 1.804374e-01 1.170131e-01 5.917665e-02 6.255408e-02 1.029906e-01 1.044434e-01 4.218970e-02 2.630970e-01 -5.714606e-03 2.845285e-01 1.872734e-01 -4.174938e-02 -1.286290e-01 -1.292768e-02 -1.542320e-01 6.336296e-02 1.367080e-01 2.238223e-02 1.241860e-01 1.996223e-02 -2.161948e-02 -4.488735e-03 -6.349939e-02 9.817292e-03 7.352183e-02 5.719370e-02 1.808146e-02 1.079601e-02 -2.672125e-02 7.102694e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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63 -7.506740e+00 6.508620e+00 -5.013268e-01 2.126540e+00 -6.366505e-02 7.984708e-01 -1.150718e+00 -4.165870e-01 2.188412e+00 6.279277e-02 -5.252921e-01 -1.410499e+00 4.175909e-01 1.067893e+00 -5.326818e-01 1.183075e+00 3.124558e-01 3.936729e-02 3.471678e-03 1.197756e-01 -6.912191e-01 2.878679e-01 3.611610e-02 1.910113e-02 3.444445e-01 -7.443639e-02 1.805818e-01 3.570201e-01 8.396900e-01 -3.209248e-01 5.650344e-01 4.775965e-02 7.531690e-02 -2.405980e-01 5.261561e-02 1.487074e-02 -4.203208e-02 2.841967e-02 4.249692e-01 -1.327360e-02 2.581720e-01 -1.194615e-01 2.603956e-01 -2.152759e-01 -1.217620e-01 4.717450e-01 2.493024e-02 3.287359e-01 -1.412557e-01 8.845455e-02 -2.000908e-01 7.788325e-02 -9.400704e-02 1.582534e-01 -1.187862e-01 -2.334380e-03 2.745069e-02 2.531763e-01 -4.064640e-01 -5.011097e-02 -1.072355e-01 6.575641e-02 -1.495088e-02 -8.903822e-03 -2.740045e-02 3.154471e-03 5.911234e-02 -1.341638e-01 1.740017e-01 5.213372e-02 2.498438e-03 1.078468e-01 -1.462785e-01 -4.660698e-02 -7.141781e-02 3.512755e-02 -5.311012e-02 -2.853747e-02 7.629871e-03 -1.407729e-02 -4.193210e-02 -5.406694e-02 2.173217e-02 5.036773e-03 -1.422161e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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64 3.253336e+00 -2.263750e+00 2.971806e+00 1.030160e+00 -3.165176e+00 -2.084115e+00 1.411049e+00 -1.312475e+00 2.243327e+00 8.898980e-02 6.586545e-01 -7.459195e-01 -2.656647e-01 1.047915e+00 1.053706e+00 -9.573262e-01 1.454104e+00 1.056637e-01 4.401063e-02 7.733056e-01 2.410810e-01 -2.433210e-01 7.159789e-01 -6.059006e-02 -3.094896e-01 7.362545e-01 -4.872518e-01 3.235464e-01 3.965667e-01 3.429830e-01 1.207110e-01 1.127090e-01 -8.768618e-02 -6.984222e-01 1.871327e-01 1.752393e-01 2.115057e-01 2.255544e-01 2.146470e-01 -1.528084e-01 3.102493e-01 -4.889165e-02 -1.510894e-01 4.309134e-01 -1.329022e-01 -9.816367e-02 2.510003e-01 -1.705252e-01 -1.321679e-02 1.576258e-01 1.680597e-01 5.915049e-02 1.229073e-01 -3.417517e-01 2.381366e-01 -1.149594e-01 -7.144270e-02 6.210229e-03 2.278891e-01 -1.685853e-01 8.724531e-02 -1.406069e-01 1.122791e-01 9.999601e-03 -3.704750e-02 5.701731e-02 -1.329493e-01 5.854888e-02 3.070383e-02 3.433809e-02 -5.704686e-02 -9.544251e-03 -1.476659e-02 -8.742553e-02 -2.016838e-02 1.012976e-02 -1.482148e-02 1.263997e-02 6.226693e-02 1.503612e-02 -1.863731e-02 1.375508e-02 1.118770e-02 8.011993e-03 4.493014e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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65 -2.604086e+00 -1.364812e+00 2.325019e+00 -5.407400e-01 -2.230651e+00 -1.000935e+00 2.339860e-01 -5.303261e-01 5.067539e-01 1.547088e+00 1.814280e+00 -1.316908e-01 -2.720989e-01 -1.300711e-01 -2.269082e-01 5.698914e-01 3.623028e-01 9.917851e-01 -2.883218e-01 1.968421e-02 2.127531e-02 3.215458e-01 -8.753532e-02 9.094016e-01 -3.046156e-01 6.279122e-01 2.814816e-01 4.751113e-01 -1.623202e-01 -8.356835e-02 6.662609e-02 3.366196e-01 -1.384486e-01 -5.744798e-02 6.847352e-02 -2.828557e-01 2.006969e-01 2.080024e-01 -1.402594e-01 3.274275e-01 1.919091e-01 -4.189118e-02 3.447513e-02 9.441338e-02 -7.001902e-02 4.132525e-01 -8.012904e-02 -3.527388e-02 -4.400551e-03 -7.246698e-02 -7.958823e-02 -3.849353e-02 1.900002e-02 4.109843e-02 5.661908e-02 -4.389050e-02 -4.016122e-02 -2.457131e-01 -1.348911e-01 1.331878e-01 -1.043419e-01 1.567798e-01 -1.701537e-01 -1.863045e-01 1.262189e-01 -9.628988e-02 -1.053702e-01 5.085201e-02 -4.148859e-02 -9.672163e-02 -4.550377e-03 -3.796555e-02 1.868170e-01 1.271523e-02 -5.598280e-02 -1.096734e-02 5.337035e-02 3.006550e-02 4.061525e-03 -7.379352e-03 3.425780e-02 -6.450987e-02 -2.777701e-03 4.713378e-02 -1.183779e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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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
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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69 -4.243868e+00 4.336007e+00 3.998549e+00 1.962963e+00 -5.821103e-01 1.402933e+00 -1.151415e+00 -3.319647e-01 -3.549505e-01 3.119749e+00 -1.780158e+00 -2.069189e-01 4.132626e-01 2.164410e-01 3.885210e-01 -2.493937e-01 6.722605e-01 1.118874e+00 1.088149e-01 -1.201493e-02 1.650253e-01 -6.014875e-01 -4.645869e-01 -3.058901e-01 -6.896565e-01 8.923052e-03 -1.730659e-01 6.307739e-02 3.055610e-01 -5.159150e-01 -6.818059e-01 4.505502e-01 1.644012e-01 5.842544e-01 -1.141563e-02 -2.177497e-01 -2.010893e-01 -4.851687e-01 1.494813e-01 -2.269085e-02 2.201394e-01 1.947298e-01 -5.771009e-02 7.275573e-02 -2.685754e-01 1.097799e-02 -6.749440e-04 4.152469e-01 -3.600948e-01 -1.384106e-01 6.825164e-02 -1.248126e-01 3.676956e-01 3.098850e-02 1.922705e-01 -6.167091e-02 -1.771807e-01 -7.796799e-02 -7.472277e-02 -1.009347e-02 -1.208450e-01 9.532667e-02 5.996912e-02 2.508904e-02 -5.757845e-02 1.738675e-01 5.030352e-02 -3.737181e-03 -3.964820e-02 -7.490626e-03 1.065121e-01 -1.186152e-02 -4.396405e-02 2.917194e-02 -8.715916e-02 -2.511913e-02 7.306042e-02 -4.171989e-02 -4.005269e-02 -2.166481e-02 2.132068e-02 1.603376e-02 -1.281357e-02 1.408000e-02 1.085633e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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70 -6.287755e-01 -6.165028e+00 5.277558e-01 2.080986e+00 -2.125048e-01 -3.838285e-01 6.689607e-01 -1.558272e+00 -1.070778e-01 3.183114e-01 3.117107e-01 5.290343e-01 8.087645e-01 2.958903e-01 1.453805e+00 -6.011556e-01 -2.916418e-01 4.183971e-01 -3.304179e-01 3.156542e-01 1.689783e-02 3.924281e-01 -6.396415e-01 -1.231974e-01 3.212266e-01 1.007388e+00 -3.922499e-02 -5.370811e-01 -5.638897e-01 -6.166369e-01 6.151570e-01 1.118865e-01 6.433861e-01 -1.217908e-01 -1.322344e-01 -5.125219e-01 -2.333243e-01 7.248448e-01 1.475390e-01 1.436886e-01 9.165813e-02 -2.160011e-01 -1.432110e-01 -1.185475e-01 -2.591485e-02 -4.562316e-01 -2.768234e-01 1.982661e-01 1.228065e-01 -3.355014e-01 -5.841311e-03 1.715350e-02 1.899670e-01 -5.044525e-02 -1.019531e-01 2.299077e-01 3.361426e-01 6.001739e-02 -6.615960e-02 -3.254897e-02 1.241244e-01 1.028179e-02 -2.386995e-02 -9.154429e-03 -1.520171e-01 1.461764e-01 -9.354056e-02 -1.278932e-01 -1.111866e-01 3.114670e-02 7.340846e-03 -8.891779e-03 -2.694303e-02 -3.924197e-02 -4.756061e-02 2.435019e-03 -3.651535e-02 -3.432207e-02 -2.405490e-02 4.540772e-02 -4.392767e-03 -1.554745e-02 -2.383587e-03 -9.129012e-03 -2.168652e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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73 -2.944052e+00 -5.225569e+00 1.879288e+00 1.822013e+00 -3.524857e+00 -2.678782e+00 -1.334904e+00 -1.214837e+00 -1.162118e+00 6.369348e-01 -1.573456e+00 6.623698e-01 1.503995e-01 -6.366187e-01 -1.082214e+00 6.629332e-01 -1.145196e+00 5.035895e-02 2.893898e-01 4.704461e-01 9.080575e-01 1.078260e+00 -4.448549e-01 -2.137312e-01 8.805059e-01 7.638345e-01 -5.285276e-02 -3.899184e-01 7.362853e-01 -1.387401e-03 -1.688187e-01 -1.900965e-01 6.721857e-01 -4.856795e-01 -1.094214e-01 -4.396869e-02 -1.138533e-01 -2.152097e-01 -6.400328e-02 1.824666e-02 -6.489623e-01 2.059818e-02 -1.175292e-01 2.477829e-02 -2.179938e-01 2.567679e-01 -3.293844e-01 1.739613e-01 1.456158e-01 1.424663e-02 1.008808e-01 -1.481719e-01 -2.266674e-01 -2.935323e-01 1.072454e-01 -2.401980e-01 -4.103840e-02 5.559994e-02 -1.000340e-01 4.069587e-02 -1.611636e-01 -1.341731e-03 1.224751e-02 2.180515e-01 1.428541e-01 -7.031831e-02 -4.363988e-02 1.337396e-02 -5.040926e-02 2.965802e-02 -1.625305e-01 -2.948134e-02 2.755929e-02 -3.512442e-02 2.744968e-02 -3.718917e-02 3.519579e-02 -2.146718e-02 -1.230488e-02 -7.695259e-03 -2.937938e-02 2.474368e-02 -1.178906e-02 4.565907e-03 1.311879e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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75 -8.039865e+00 -2.306914e+00 -1.207550e-01 8.173407e-01 2.142337e+00 8.057748e-01 -3.884401e+00 6.942565e-02 -4.947864e-01 8.548012e-01 3.217848e-02 1.303222e+00 -4.613465e-02 8.394931e-01 1.262485e-01 -4.758686e-01 1.538634e-01 4.701682e-01 2.730036e-02 4.259923e-02 8.379269e-01 -5.796881e-01 -9.925102e-04 5.778734e-01 -2.582303e-01 -1.338490e-01 -1.664949e-01 -4.010065e-02 1.656901e-01 3.222568e-01 7.525766e-02 -1.722847e-01 -6.183428e-02 2.265742e-01 -2.747313e-01 6.451760e-02 3.440570e-02 -7.211773e-02 -5.052110e-01 3.416016e-01 4.224251e-01 1.841301e-01 -2.779108e-01 -1.181707e-01 4.447276e-01 3.670795e-02 2.721022e-01 -2.426358e-01 -4.393215e-02 -1.554457e-01 -1.964568e-01 -2.953254e-01 -3.141406e-01 -5.582090e-01 -1.141269e-01 9.594734e-02 2.524590e-01 -3.828600e-02 -2.560556e-01 3.875109e-02 7.439235e-02 -1.609156e-01 -2.245058e-01 7.698275e-02 -1.045342e-01 5.360058e-02 1.354474e-01 8.373182e-03 4.793164e-02 3.569908e-02 -6.658223e-02 -4.314680e-02 7.946524e-02 -4.377250e-02 4.694145e-02 6.279557e-02 -1.497879e-02 -6.485642e-02 3.414098e-02 3.349718e-03 -3.429101e-02 -2.366313e-02 -1.123228e-02 -8.796810e-03 -5.528953e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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76 -7.115906e+00 4.115617e+00 5.710723e+00 -2.476542e+00 2.614652e+00 2.918750e-01 -1.737743e+00 -6.188334e-01 1.266254e+00 1.183339e-01 3.617505e-02 1.705800e+00 -2.077699e+00 -2.145391e-03 -4.239423e-01 -1.608127e-01 3.342085e-01 -4.499061e-01 -6.352391e-01 5.007213e-01 4.486422e-02 1.633573e-01 1.809877e-01 -9.762875e-02 5.732456e-01 -2.475293e-01 1.420208e-01 -6.466797e-01 -1.981904e-01 -2.487557e-01 6.434449e-01 -1.917906e-01 5.649669e-02 -1.674790e-01 -3.606120e-01 5.316792e-01 1.527930e-01 4.768604e-01 -1.863527e-01 2.511610e-01 -3.240219e-01 4.287899e-01 3.601679e-01 2.052757e-01 2.936472e-01 1.308890e-01 -2.886373e-01 4.218435e-01 -5.102512e-03 -2.521160e-03 -3.354326e-03 -5.082246e-04 2.159358e-01 1.269422e-01 2.639214e-02 8.026661e-03 -6.147707e-02 1.332086e-01 1.904070e-01 2.335798e-02 1.568937e-02 -8.845687e-02 -3.437636e-02 -4.561625e-03 9.674265e-02 -4.843533e-02 7.236250e-02 1.884592e-02 3.902402e-02 -2.619540e-02 -1.199153e-02 -3.204649e-02 -3.947738e-02 8.255321e-02 -8.267948e-02 -5.752435e-02 -2.614232e-02 -3.561070e-02 2.403108e-02 -1.528067e-02 1.551698e-02 2.627951e-02 1.484971e-02 1.564294e-02 1.247494e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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77 -6.679327e+00 1.044471e+00 4.410642e+00 -1.862746e+00 1.622819e+00 2.339533e-01 -1.395376e+00 -2.009722e-01 2.145849e+00 5.929041e-01 2.280296e+00 -1.016370e-01 -1.248417e-01 -4.707827e-01 9.577828e-02 -6.426807e-01 -4.545492e-01 -3.003783e-01 6.087976e-01 -5.224180e-02 -1.321776e-01 -2.736087e-01 -1.030471e+00 9.134145e-01 2.611130e-01 -3.059113e-01 -4.526792e-01 3.723735e-01 6.535132e-01 4.381415e-01 -1.355004e-01 1.051351e-01 2.255157e-01 9.687695e-02 -5.223255e-02 -7.717711e-02 -2.840311e-01 -1.462296e-01 1.100895e-01 -2.968693e-01 -2.750941e-01 -6.111361e-02 -5.302257e-01 -1.161520e-01 1.759145e-01 -3.059553e-01 -1.892863e-01 1.696722e-01 2.829832e-01 4.469487e-01 3.986009e-02 2.374034e-01 1.423213e-01 4.049605e-03 -2.016475e-01 -1.308489e-01 -5.719147e-02 1.469090e-01 1.117362e-01 -8.045055e-02 -3.244792e-02 1.802990e-01 -9.568449e-02 -1.787903e-02 3.993257e-02 1.052641e-02 -4.064346e-02 -2.154162e-02 -7.954513e-02 -8.329771e-02 1.796536e-03 1.064219e-01 7.320347e-02 -4.951113e-02 3.036153e-02 1.860376e-02 3.436579e-02 1.806651e-02 -3.324600e-02 2.183896e-02 4.395839e-02 1.143045e-04 3.635736e-02 -2.691357e-02 6.987135e-04
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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79 9.668527e-01 -3.192320e+00 5.231151e+00 -3.160200e-01 -9.715031e-01 -1.973565e+00 -9.626600e-01 -9.028296e-01 -1.411861e+00 -1.383720e+00 -1.525634e-01 -7.126641e-01 7.330242e-01 5.019686e-01 -5.241789e-01 1.769483e-01 -9.016598e-01 -6.477335e-01 -2.079349e-01 -1.462358e+00 8.503096e-02 -3.293183e-01 -4.868032e-01 -4.012258e-01 -1.071451e-01 -2.031587e-01 -2.221163e-01 3.787236e-01 2.130502e-01 1.029088e+00 2.593580e-01 -2.096390e-01 -3.559482e-01 6.475517e-02 -2.441512e-01 -3.389856e-01 -3.305725e-01 4.597912e-01 4.784161e-01 -3.985308e-02 -1.178574e-02 7.264939e-01 2.508649e-01 -6.378695e-02 -1.620815e-01 5.962185e-03 1.094158e-01 -1.385307e-01 -3.830434e-02 2.252751e-01 -1.198344e-01 -4.730950e-02 7.712464e-02 2.129112e-01 3.877810e-02 1.775258e-01 1.166457e-01 1.342098e-01 1.250174e-01 1.877395e-01 -1.033585e-01 -1.138300e-01 -1.888685e-01 -3.561538e-02 -7.675828e-02 4.310525e-02 9.996504e-02 -7.968548e-02 3.561314e-02 9.510178e-02 -4.788408e-02 3.922264e-02 -4.555592e-03 3.650042e-02 -1.348425e-02 -2.006021e-02 1.012145e-01 6.399802e-02 -2.742417e-02 5.201423e-02 -1.964627e-02 -1.305788e-02 8.745636e-03 1.717444e-02 -2.859657e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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80 1.896134e+01 5.727659e+00 5.225650e+00 2.103587e+00 3.770777e+00 2.181453e+00 -1.078114e+00 -1.640160e+00 -1.645195e+00 2.280634e-01 6.431756e-02 6.147048e-01 -4.147821e-01 -7.776045e-02 1.047971e+00 1.134022e+00 -3.002891e-02 -1.880826e-01 -2.887360e-02 3.021765e-01 1.626064e-01 -4.455375e-01 2.216889e-01 -1.938742e-01 -1.512585e-01 -2.973258e-01 3.294958e-01 -2.612598e-01 2.072556e-01 2.297466e-01 3.849727e-01 2.147435e-02 -3.317569e-01 -7.338721e-01 -1.077819e-01 -4.945287e-01 -3.582261e-01 1.413397e-01 5.703674e-02 2.835566e-02 -3.225917e-02 -2.629656e-01 -1.445174e-01 1.699469e-02 -4.132467e-01 2.855299e-01 -1.841010e-01 -7.166576e-02 -8.926623e-02 5.171540e-02 1.145347e-01 3.578587e-01 -8.933185e-02 1.007123e-02 3.129707e-02 -8.605598e-02 -1.008035e-01 2.020798e-02 -5.808478e-02 -5.662056e-02 1.520169e-01 6.618670e-02 -5.284193e-02 7.186086e-02 -1.517457e-03 5.832795e-02 -8.658306e-02 -2.067657e-02 1.320939e-02 5.637719e-02 1.435111e-01 -9.283898e-02 7.476534e-03 2.315331e-02 9.211772e-02 5.748202e-02 -9.768405e-03 -7.434925e-03 -6.502658e-03 3.013425e-02 8.807849e-03 3.469037e-02 -5.187756e-02 -9.257385e-03 -3.114473e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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87 -7.244967e+00 -3.741163e+00 -1.768638e+00 9.568948e-01 2.111703e+00 1.538933e+00 -5.305362e-01 -2.533916e-01 -7.996771e-02 -6.652885e-01 4.718375e-01 -2.023999e-02 -3.825456e-01 -3.581989e-01 -1.373505e+00 2.238591e-01 -1.661068e-01 1.094598e+00 -4.797173e-01 2.149009e-01 -1.694655e-01 8.001901e-01 3.942392e-01 -7.073742e-02 2.430254e-01 -1.947700e-01 -9.429831e-01 -1.840000e-01 2.436893e-01 3.174983e-01 -4.612541e-01 3.796322e-01 7.530170e-01 -2.615210e-01 3.249051e-01 -1.365328e-01 2.234289e-01 3.079884e-01 -2.168976e-02 1.115667e-01 1.573263e-01 -1.002756e-01 -1.517179e-01 2.491184e-01 1.888840e-01 -5.893681e-02 -1.447099e-01 2.456121e-01 -4.335512e-03 -1.266238e-01 -2.656304e-01 1.768575e-01 -1.245613e-01 5.929356e-02 1.994691e-01 -6.612817e-02 -1.395896e-01 -2.417048e-01 2.398272e-01 1.266086e-02 2.662399e-01 -2.058669e-01 3.355904e-03 -5.206123e-02 3.306080e-02 1.293070e-01 1.026745e-01 -8.742500e-02 -1.458510e-01 1.506694e-01 3.245086e-02 1.949924e-01 -7.824087e-02 -1.352200e-02 5.411311e-02 -4.178879e-02 -3.806976e-03 5.333434e-02 -2.243933e-02 -5.574061e-04 3.732053e-02 -2.056669e-02 -1.581367e-02 1.370399e-02 -1.705080e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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88 -7.158159e+00 8.028176e-01 1.154938e+00 1.545979e+00 4.323566e-01 -1.969875e+00 3.182324e+00 7.222953e-01 3.680723e-01 -8.926181e-01 -9.128184e-01 8.691922e-01 7.302611e-01 -1.705694e-01 -1.030420e+00 -1.006135e-02 2.101553e-01 -1.022309e-01 -2.987475e-01 -3.595195e-01 -2.917243e-01 -1.165148e+00 1.187841e-01 1.504414e-01 -8.272937e-02 1.852213e-01 -4.224260e-01 3.674832e-01 -6.491256e-01 2.454133e-03 -8.630021e-02 9.419722e-02 6.847228e-02 4.810237e-01 5.076895e-01 -3.428395e-01 8.618825e-02 3.552933e-01 3.856650e-02 4.859076e-01 1.439204e-01 1.023969e-01 -1.980457e-01 2.106217e-01 -4.187925e-02 -9.950533e-02 1.979975e-02 4.548965e-01 -1.949936e-01 -1.358750e-01 -1.050521e-01 2.544623e-01 -1.087784e-01 1.361097e-01 2.795660e-02 -1.441938e-01 1.862130e-01 2.642752e-01 -7.478111e-03 3.623070e-02 -6.410228e-02 -9.528500e-02 -4.122607e-02 -1.734758e-02 1.908736e-01 5.705109e-03 1.162440e-01 -6.598620e-02 -2.222648e-02 3.897850e-02 -3.169984e-02 -9.473622e-02 1.422913e-01 1.517133e-02 -6.079565e-02 1.137719e-01 -1.841771e-02 1.341280e-02 3.792994e-02 -7.997526e-03 4.080622e-03 6.399630e-02 -4.586943e-02 -1.142462e-02 1.127169e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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89 -4.969949e+00 -3.788558e+00 -7.042247e-01 2.562184e+00 1.440843e+00 -1.045946e+00 1.254405e+00 7.605291e-01 -2.869665e-01 3.990702e-01 -7.625137e-01 -1.031443e+00 1.131126e-01 -1.227464e+00 -9.077880e-01 -2.026493e-01 -6.591463e-01 1.606754e-01 4.228897e-02 3.554212e-01 -6.821593e-01 5.031380e-01 9.497636e-01 -3.389862e-03 2.500055e-01 -4.703418e-01 -7.530691e-01 -5.173466e-01 4.334602e-01 8.041597e-01 2.113175e-01 -3.432019e-01 -1.106573e-01 2.601977e-01 -1.349228e-01 -3.511400e-01 -1.755189e-03 -8.361352e-02 3.993350e-01 -1.732720e-01 4.815451e-01 4.417145e-01 -4.607620e-02 -1.244553e-01 1.072294e-01 8.382638e-02 -1.108298e-01 -2.307224e-01 -6.151603e-02 -2.740841e-01 2.425168e-01 -1.171768e-01 2.865887e-03 -1.824937e-01 -1.672696e-02 3.656200e-02 -1.050994e-01 2.522160e-01 7.498365e-02 1.006600e-01 1.940282e-01 2.150641e-01 -9.513887e-02 5.850433e-03 9.853479e-02 7.072112e-04 -1.784578e-01 -7.680401e-02 -4.248198e-02 -4.962820e-02 1.106424e-01 -1.196392e-01 7.459245e-02 -2.398026e-02 -4.989558e-02 1.814277e-03 -8.792875e-02 -5.225354e-02 -3.814910e-03 -3.124357e-02 -1.603016e-02 -4.006332e-03 4.115174e-02 -1.606254e-02 2.532856e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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90 -8.036836e+00 2.739707e+00 -8.297404e-01 1.621547e+00 3.165696e+00 -2.403778e+00 1.273139e+00 5.325119e-01 -8.632287e-02 1.241247e+00 -1.357154e+00 -1.771340e-01 1.398878e+00 1.754105e+00 -8.570062e-01 -2.770228e-01 5.953931e-01 -7.193362e-01 4.847526e-01 -1.259723e-02 -1.280715e+00 4.750636e-01 -7.834995e-01 3.860717e-01 -7.312715e-01 -3.116370e-01 2.705949e-01 2.090135e-01 4.476070e-01 -8.409628e-03 3.057725e-01 -2.932225e-01 1.374050e-01 -4.509103e-01 -1.952186e-01 -7.794462e-02 -3.333177e-01 2.036507e-01 -2.155359e-01 -1.863582e-01 -2.639550e-01 3.257641e-01 -4.614352e-02 9.909562e-02 1.422569e-01 1.931626e-01 -1.720556e-01 -1.271137e-01 1.738753e-01 -1.516726e-01 8.928999e-02 -6.775713e-02 2.505224e-01 5.024485e-02 -1.479068e-01 -4.510556e-02 7.337576e-02 -3.889791e-01 2.088718e-01 -1.790272e-02 1.579993e-03 8.172065e-02 2.409845e-01 -1.227350e-01 -1.070265e-01 1.098829e-01 2.221439e-02 1.572961e-01 4.921604e-02 9.947971e-02 -4.142334e-02 -3.819746e-02 4.751564e-02 2.112195e-02 5.660020e-02 3.934813e-02 1.548911e-02 1.907586e-02 -1.418537e-02 -2.054913e-02 -1.726276e-02 6.054328e-03 -7.696406e-03 -1.826101e-02 1.506662e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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92 -1.008083e+01 -2.859391e+00 -2.332550e+00 7.458235e-01 2.898234e+00 -1.870264e+00 1.142963e+00 -7.407132e-03 -5.497164e-01 5.121285e-01 1.584249e+00 6.901846e-01 5.192062e-01 -4.331052e-01 5.233566e-02 1.390157e+00 1.070247e-01 4.269228e-01 3.691872e-01 5.298623e-01 -3.934025e-01 2.911409e-01 -1.798100e-01 3.669820e-01 -4.204028e-01 -4.162963e-01 1.161215e-01 -5.534590e-02 -3.790111e-01 -9.801615e-02 -1.240697e-02 3.289780e-03 4.490644e-01 -3.643454e-01 3.100162e-01 3.547449e-01 3.025691e-01 -2.756956e-01 9.689531e-02 -1.381286e-01 4.225347e-01 5.741191e-02 1.193902e-01 4.134880e-01 -1.142069e-01 -1.543631e-01 -3.664214e-01 -3.228061e-01 -2.760432e-01 4.337416e-01 -2.182673e-01 -6.288735e-02 -9.060256e-02 -2.723716e-02 -1.520287e-01 -6.225802e-02 -2.045697e-01 4.289733e-01 8.336523e-02 1.031589e-01 -2.506371e-01 1.192376e-01 6.367024e-04 4.174428e-03 -2.077427e-01 2.085887e-02 4.838235e-02 1.395229e-02 1.566172e-03 -4.279263e-02 2.823324e-02 -7.757873e-02 -3.422238e-02 1.186201e-02 3.026286e-02 -7.152392e-02 -2.864961e-03 -2.135000e-02 6.153044e-02 7.604469e-02 1.449959e-02 6.262380e-04 -3.290365e-02 2.010075e-02 -1.473324e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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93 -7.627627e+00 -4.373547e+00 -3.745117e-01 2.741774e-01 1.215860e+00 -1.106120e+00 1.142362e+00 -4.492950e-02 -1.592198e+00 -5.595130e-01 8.481162e-01 -6.452112e-01 -9.768626e-01 3.154818e-01 7.160208e-01 -5.039852e-02 5.435218e-01 -8.596281e-01 1.810553e+00 -9.588470e-01 3.852438e-01 -4.604013e-01 -2.433356e-01 6.207051e-03 5.460470e-01 2.227233e-01 -2.225706e-01 -4.941027e-01 -5.031882e-01 2.455951e-02 -2.430256e-01 3.253968e-01 5.526827e-02 -6.776079e-01 -1.556706e-01 2.896418e-01 1.335075e-01 2.015852e-02 2.839124e-01 5.480200e-02 -3.534219e-02 -3.314450e-01 -3.291291e-01 2.682679e-01 -1.755773e-01 1.456601e-01 5.025453e-01 9.996188e-02 -1.978847e-01 -1.066812e-01 3.806371e-02 -2.817459e-01 2.945946e-01 -8.042827e-03 -1.539757e-02 6.624500e-02 -2.707882e-01 -3.423269e-02 -1.220181e-01 2.544135e-01 2.319945e-01 1.974988e-01 2.060732e-02 1.038984e-01 -2.888175e-03 -5.022164e-02 9.015738e-02 -4.425225e-02 6.074160e-02 1.009712e-01 -7.397160e-02 7.163809e-02 -3.350403e-02 1.140203e-01 -6.494488e-02 3.991121e-02 -1.068644e-02 -1.893285e-02 -8.212851e-03 -1.745305e-02 -1.872371e-02 2.153294e-02 9.408497e-03 6.748321e-03 -5.868569e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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94 -8.706233e+00 -3.924818e+00 3.847043e-01 7.019847e-03 1.885340e+00 -3.548891e-01 2.080734e+00 3.656136e-01 -1.219879e+00 -1.971601e-02 5.170228e-01 1.552991e+00 -1.271338e+00 5.883761e-01 3.688176e-01 -1.341517e+00 1.003840e-01 -6.025558e-01 -6.714651e-01 -1.063275e+00 7.041511e-01 1.516441e-01 4.236024e-01 -3.985780e-02 -1.146082e-02 -4.815786e-01 3.468464e-01 7.926215e-02 1.378362e-01 -3.448375e-01 2.110174e-01 -2.731006e-01 7.998774e-02 -6.330287e-02 7.918475e-03 -2.932241e-01 -2.870046e-02 -1.160605e-01 1.957570e-01 -1.122702e-01 -7.447272e-03 2.916581e-02 -3.749373e-01 3.264452e-01 -2.328976e-01 1.443085e-01 -1.172234e-01 2.300027e-01 -1.513733e-01 -8.588389e-02 -1.266376e-01 1.095321e-01 -2.373923e-01 -4.763160e-02 -1.015417e-01 2.194994e-01 -6.165139e-02 -3.252093e-01 -8.363665e-02 3.477226e-02 -2.277262e-01 -7.142712e-02 -3.109536e-02 -1.458992e-01 2.856113e-02 2.645860e-02 -1.241414e-01 -3.013519e-03 -6.753714e-02 -1.998560e-01 -1.600661e-02 6.035300e-02 -1.025598e-01 -1.799840e-03 4.620380e-02 1.880336e-02 6.495801e-02 1.164527e-02 6.201342e-02 -3.599386e-02 -5.606552e-02 8.383639e-03 5.243727e-02 -1.398631e-02 -5.370028e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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95 6.383493e-01 -8.278840e+00 8.344660e-01 -2.139043e+00 2.097669e+00 -8.298333e-01 1.397087e+00 -2.723102e-01 -1.666179e+00 9.377513e-01 1.065261e+00 9.358356e-01 -2.996929e-01 1.710105e+00 -8.884494e-01 -7.793939e-01 7.852916e-01 6.887144e-02 4.809076e-01 1.711324e-01 1.032361e-01 3.914127e-01 -4.013489e-01 2.705178e-01 2.283611e-01 1.566641e-03 8.288840e-03 2.084400e-01 4.625395e-01 -6.439994e-02 -3.617773e-01 2.611597e-01 -4.361300e-01 7.882368e-01 -1.217371e-01 2.325845e-01 -2.926810e-01 2.257790e-01 -1.294653e-02 -2.249602e-02 -2.315726e-01 1.819273e-02 4.826211e-01 -1.986630e-01 -2.600993e-01 -3.926639e-01 -2.898688e-02 1.824496e-01 -4.340789e-02 1.588575e-03 1.203611e-01 -2.003972e-02 -3.815435e-01 -2.180509e-01 1.193188e-01 1.912674e-01 1.621854e-02 4.949692e-02 1.300466e-01 -2.575296e-01 1.030100e-01 9.486692e-02 3.216841e-02 6.350374e-02 -2.825818e-02 -1.412374e-01 1.159805e-02 -1.311834e-01 1.413022e-01 3.905132e-02 1.683159e-01 -5.168350e-02 9.966316e-03 -2.556208e-02 -3.429665e-02 -3.633291e-02 -5.148028e-02 1.825233e-02 -5.133947e-02 -2.748079e-02 4.300226e-03 -2.515695e-02 -3.308049e-03 2.088087e-02 2.245567e-02
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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98 -6.524304e+00 -7.265385e+00 -1.778935e+00 -2.883716e+00 6.936589e-01 1.484025e-01 -6.866704e-01 -9.264737e-02 -1.834821e-01 3.290290e-01 -1.868791e+00 2.880334e-01 2.770318e-01 6.367919e-02 -1.544557e-01 6.656667e-01 2.792913e-02 3.259280e-01 -3.055257e-01 -1.938353e-01 -4.084057e-01 -9.500371e-01 -9.945225e-01 -3.852136e-01 -2.380496e-02 2.980979e-01 -3.888581e-01 7.422231e-01 -6.449930e-02 -1.884067e-01 3.672637e-01 -3.988568e-01 -5.301601e-01 -4.485766e-01 4.869865e-02 -9.835851e-04 4.981324e-01 -1.873507e-01 -2.519091e-01 -5.699462e-01 3.037946e-01 -5.368803e-01 -1.891783e-01 -2.135808e-01 -3.424366e-01 -1.726778e-01 -1.784132e-01 2.029192e-01 5.111124e-02 -1.857439e-01 2.430447e-02 -1.212029e-01 -1.511323e-01 8.853602e-02 1.856609e-01 1.917439e-01 -2.829286e-01 1.795014e-01 3.501588e-02 -8.983042e-02 1.344219e-01 -7.701339e-02 -1.722839e-01 -2.414782e-01 -2.116578e-01 -5.545986e-02 -9.778828e-02 4.906602e-02 -1.186263e-01 -7.178846e-03 -8.253449e-02 -5.027442e-03 7.057461e-03 8.921211e-03 1.038417e-02 -3.106139e-02 8.574274e-04 -2.751966e-02 -2.955286e-02 -2.968609e-02 1.112149e-02 1.451962e-02 2.779321e-02 7.487916e-03 -7.844122e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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99 2.278655e-01 -6.461864e+00 6.370759e-01 1.488639e+00 -5.089829e-01 -2.354267e+00 -1.201403e+00 2.418769e+00 -8.243545e-01 1.225896e-01 5.633505e-01 -3.393260e-01 -3.588816e-02 -2.369824e-01 -6.152430e-01 -1.526124e-01 1.049411e+00 -9.145319e-01 -8.709676e-01 1.338929e+00 5.953219e-01 -1.659719e+00 1.430235e-01 -4.845064e-01 6.705781e-01 -2.194047e-01 4.843668e-01 -5.861211e-01 -1.112634e-01 -3.655708e-01 -7.991111e-02 8.870987e-01 1.306222e-01 -2.042327e-02 3.849940e-01 -4.785507e-01 -4.563170e-01 -2.359453e-01 1.309536e-01 -1.852435e-01 -1.294625e-02 -8.401658e-04 4.903979e-02 -2.731082e-01 -7.863449e-02 2.206803e-01 6.488286e-02 -1.959322e-01 4.688519e-01 -2.568176e-02 -1.392126e-01 1.251799e-01 -3.348607e-02 1.133324e-01 2.594027e-01 -1.635137e-01 1.906130e-02 9.175206e-02 1.871669e-01 7.853128e-02 -6.008321e-03 7.380219e-02 -2.949342e-02 -8.528732e-02 -9.914817e-02 -6.212706e-02 1.030777e-01 3.159774e-02 5.835701e-02 -3.115970e-02 4.315739e-02 5.857677e-02 -2.272533e-02 -8.991073e-02 -1.664144e-02 -2.912189e-02 2.447113e-02 2.460224e-02 5.215256e-02 -5.396823e-02 -1.787213e-02 -1.737859e-02 -1.003631e-02 -1.457083e-02 -2.971842e-03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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