GROningen MAchine for Chemical Simulation 50 1DPP C1 1 0.167 0.419 1.103 1DPP C2 2 0.087 0.202 1.078 1DPP C3 3 0.200 0.296 0.897 1DPP N4 4 0.200 0.289 1.044 1DPP C5 5 0.325 0.229 1.098 1DPP C6 6 0.463 0.297 1.071 1DPP O7 7 0.487 0.421 1.139 1DPP P8 8 0.505 0.545 1.043 1DPP O9 9 0.457 0.660 1.120 1DPP O10 10 0.447 0.512 0.913 1DPP O11 11 0.661 0.562 1.035 1DPP C12 12 0.723 0.505 0.919 1DPP C13 13 0.857 0.575 0.888 1DPP O14 14 0.841 0.681 0.788 1DPP C15 15 0.936 0.776 0.771 1DPP O16 16 0.995 0.827 0.867 1DPP C17 17 0.937 0.839 0.631 1DPP C18 18 0.997 0.746 0.525 1DPP C19 19 0.946 0.777 0.383 1DPP C20 20 0.983 0.662 0.289 1DPP C21 21 0.924 0.675 0.148 1DPP C22 22 0.770 0.676 0.149 1DPP C23 23 0.721 0.627 0.286 1DPP C24 24 0.570 0.630 0.316 1DPP C25 25 0.559 0.587 0.448 1DPP C26 26 0.420 0.565 0.509 1DPP C27 27 0.332 0.688 0.529 1DPP C28 28 0.212 0.655 0.619 1DPP C29 29 0.249 0.675 0.766 1DPP C30 30 0.140 0.633 0.865 1DPP C31 31 0.185 0.660 1.008 1DPP C32 32 0.962 0.467 0.852 1DPP O33 33 0.944 0.400 0.726 1DPP C34 34 1.049 0.325 0.683 1DPP O35 35 1.153 0.315 0.747 1DPP C36 36 1.032 0.265 0.542 1DPP C37 37 1.130 0.328 0.442 1DPP C38 38 1.142 0.237 0.320 1DPP C39 39 1.252 0.286 0.226 1DPP C40 40 1.239 0.210 0.095 1DPP C41 41 1.112 0.128 0.095 1DPP C42 42 1.008 0.194 0.184 1DPP C43 43 0.872 0.132 0.152 1DPP C44 44 0.760 0.207 0.223 1DPP C45 45 0.626 0.155 0.172 1DPP C46 46 0.512 0.223 0.246 1DPP C47 47 0.513 0.178 0.392 1DPP C48 48 0.452 0.288 0.478 1DPP C49 49 0.467 0.255 0.626 1DPP C50 50 0.609 0.285 0.674 1.36510 0.91080 1.24480