From e556483bb1c04019ab74e29793b45b3e17c47651 Mon Sep 17 00:00:00 2001 From: tlfobe Date: Thu, 26 Sep 2024 12:56:32 -0600 Subject: [PATCH] reran some parameterization on my laptop --- .../molecule/mop_tetramer.mol | 410 -- .../molecule/mop_tetramer.pdb | 200 - .../molecule/mop_tetramer_charges.sdf | 414 -- .../molecule/mop_tetramer_openff-2.0.0.gro | 200 - .../molecule/mop_tetramer_openff-2.0.0.top | 2249 ----------- .../system/mop_tetramer_system.gro | 3370 ----------------- .../system/mop_tetramer_system.top | 2295 ----------- .../system/mop_tetramer_system_hmr.top | 2295 ----------- .../molecule/mop_tetramer.mol | 410 -- .../molecule/mop_tetramer.pdb | 200 - .../molecule/mop_trimer.mol | 314 +- .../molecule/mop_trimer.pdb | 308 +- .../molecule/mop_trimer.sdf | 316 +- .../data/topology_manager/top_manager.pkl | Bin 908 -> 413 bytes 14 files changed, 469 insertions(+), 12512 deletions(-) delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.pdb delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top delete mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top delete mode 100644 terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.mol delete mode 100644 terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.pdb diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol deleted file mode 100644 index a3353f5..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol +++ /dev/null @@ -1,410 +0,0 @@ -mop_tetramer.pdb - OpenBabel09172412013D - -197208 0 0 1 0 0 0 0 0999 V2000 - -3.3270 -5.0450 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3040 -5.3910 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9550 -3.6020 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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-5.045 0.166 0.00 0.00 C -HETATM 2 O MOP 1 -4.304 -5.391 -0.552 0.00 0.00 O -HETATM 3 C MOP 1 -2.955 -3.602 0.122 0.00 0.00 C -HETATM 4 C MOP 1 -1.857 -3.046 0.957 0.00 0.00 C -HETATM 5 C MOP 1 -1.519 -1.627 0.976 0.00 0.00 C -HETATM 6 C MOP 1 -2.217 -0.652 0.119 0.00 0.00 C -HETATM 7 C MOP 1 -1.889 0.792 0.100 0.00 0.00 C -HETATM 8 C MOP 1 -0.506 1.324 -0.167 0.00 0.00 C -HETATM 9 C MOP 1 -0.287 2.782 -0.048 0.00 0.00 C -HETATM 10 C MOP 1 -1.373 3.705 0.189 0.00 0.00 C -HETATM 11 O MOP 1 -1.023 5.031 0.199 0.00 0.00 O -HETATM 12 C MOP 1 -2.026 5.982 0.511 0.00 0.00 C -HETATM 13 C MOP 1 -2.719 3.212 0.372 0.00 0.00 C -HETATM 14 C MOP 1 -2.968 1.780 0.329 0.00 0.00 C -HETATM 15 C MOP 1 0.635 0.470 -0.542 0.00 0.00 C -HETATM 16 C MOP 1 0.594 -0.416 -1.718 0.00 0.00 C -HETATM 17 C MOP 1 1.708 -1.292 -2.048 0.00 0.00 C -HETATM 18 C MOP 1 2.906 -1.289 -1.223 0.00 0.00 C -HETATM 19 C MOP 1 2.977 -0.443 -0.030 0.00 0.00 C -HETATM 20 C MOP 1 1.844 0.418 0.299 0.00 0.00 C -HETATM 21 C MOP 1 4.108 -0.589 0.982 0.00 0.00 C -HETATM 22 N MOP 1 4.271 -1.950 1.514 0.00 0.00 N -HETATM 23 C MOP 1 5.430 -0.179 0.313 0.00 0.00 C -HETATM 24 C MOP 1 -3.252 -1.205 -0.769 0.00 0.00 C -HETATM 25 C MOP 1 -3.590 -2.615 -0.780 0.00 0.00 C -HETATM 26 H MOP 1 -1.195 -3.729 1.478 0.00 0.00 H -HETATM 27 H MOP 1 -0.645 -1.327 1.546 0.00 0.00 H -HETATM 28 H MOP 1 0.724 3.164 -0.139 0.00 0.00 H -HETATM 29 H MOP 1 -1.560 6.971 0.524 0.00 0.00 H -HETATM 30 H MOP 1 -2.453 5.800 1.503 0.00 0.00 H -HETATM 31 H MOP 1 -2.806 5.990 -0.258 0.00 0.00 H -HETATM 32 H MOP 1 -3.541 3.858 0.637 0.00 0.00 H -HETATM 33 H MOP 1 -3.959 1.410 0.563 0.00 0.00 H -HETATM 34 H MOP 1 -0.366 -0.628 -2.175 0.00 0.00 H -HETATM 35 H MOP 1 1.487 -2.199 -2.599 0.00 0.00 H -HETATM 36 H MOP 1 3.533 -2.174 -1.253 0.00 0.00 H -HETATM 37 H MOP 1 1.798 0.838 1.300 0.00 0.00 H -HETATM 38 H MOP 1 3.957 0.117 1.810 0.00 0.00 H -HETATM 39 H MOP 1 4.249 -2.615 0.751 0.00 0.00 H -HETATM 40 H MOP 1 5.727 -0.879 -0.477 0.00 0.00 H -HETATM 41 H MOP 1 6.244 -0.140 1.046 0.00 0.00 H -HETATM 42 H MOP 1 5.350 0.816 -0.142 0.00 0.00 H -HETATM 43 H MOP 1 -3.702 -0.564 -1.514 0.00 0.00 H -HETATM 44 H MOP 1 -4.277 -2.995 -1.527 0.00 0.00 H -HETATM 45 C MOP 2 3.219 -2.368 2.373 0.00 0.00 C -HETATM 46 O MOP 2 2.676 -3.438 2.017 0.00 0.00 O -HETATM 47 C MOP 2 3.130 -1.996 3.791 0.00 0.00 C -HETATM 48 C MOP 2 4.252 -1.372 4.518 0.00 0.00 C -HETATM 49 C MOP 2 4.225 -1.152 5.956 0.00 0.00 C -HETATM 50 C MOP 2 3.034 -1.453 6.767 0.00 0.00 C -HETATM 51 C MOP 2 2.990 -1.218 8.228 0.00 0.00 C -HETATM 52 C MOP 2 3.305 0.118 8.850 0.00 0.00 C -HETATM 53 C MOP 2 3.387 0.197 10.322 0.00 0.00 C -HETATM 54 C MOP 2 3.054 -0.922 11.171 0.00 0.00 C -HETATM 55 O MOP 2 3.104 -0.669 12.519 0.00 0.00 O -HETATM 56 C MOP 2 2.874 -1.750 13.406 0.00 0.00 C -HETATM 57 C MOP 2 2.672 -2.191 10.588 0.00 0.00 C -HETATM 58 C MOP 2 2.654 -2.335 9.141 0.00 0.00 C -HETATM 59 C MOP 2 3.540 1.340 8.058 0.00 0.00 C -HETATM 60 C MOP 2 2.552 1.839 7.084 0.00 0.00 C -HETATM 61 C MOP 2 2.829 2.998 6.249 0.00 0.00 C -HETATM 62 C MOP 2 4.094 3.704 6.377 0.00 0.00 C -HETATM 63 C MOP 2 5.112 3.229 7.317 0.00 0.00 C -HETATM 64 C MOP 2 4.832 2.049 8.133 0.00 0.00 C -HETATM 65 C MOP 2 6.525 3.801 7.314 0.00 0.00 C -HETATM 66 N MOP 2 7.203 3.751 6.010 0.00 0.00 N -HETATM 67 C MOP 2 6.465 5.275 7.752 0.00 0.00 C -HETATM 68 C MOP 2 1.866 -1.970 6.033 0.00 0.00 C -HETATM 69 C MOP 2 1.905 -2.206 4.599 0.00 0.00 C -HETATM 70 H MOP 2 5.119 -1.041 3.957 0.00 0.00 H -HETATM 71 H MOP 2 5.089 -0.673 6.404 0.00 0.00 H -HETATM 72 H MOP 2 3.714 1.127 10.773 0.00 0.00 H -HETATM 73 H MOP 2 2.999 -1.378 14.427 0.00 0.00 H -HETATM 74 H MOP 2 3.601 -2.553 13.251 0.00 0.00 H -HETATM 75 H MOP 2 1.849 -2.121 13.310 0.00 0.00 H -HETATM 76 H MOP 2 2.485 -3.070 11.184 0.00 0.00 H -HETATM 77 H MOP 2 2.506 -3.319 8.710 0.00 0.00 H -HETATM 78 H MOP 2 1.754 1.175 6.772 0.00 0.00 H -HETATM 79 H MOP 2 2.325 3.051 5.289 0.00 0.00 H -HETATM 80 H MOP 2 4.428 4.277 5.518 0.00 0.00 H -HETATM 81 H MOP 2 5.673 1.538 8.591 0.00 0.00 H -HETATM 82 H MOP 2 7.133 3.286 8.069 0.00 0.00 H -HETATM 83 H MOP 2 6.572 4.089 5.293 0.00 0.00 H -HETATM 84 H MOP 2 5.960 5.904 7.010 0.00 0.00 H -HETATM 85 H MOP 2 7.473 5.679 7.900 0.00 0.00 H -HETATM 86 H MOP 2 5.924 5.384 8.700 0.00 0.00 H -HETATM 87 H MOP 2 0.936 -2.141 6.556 0.00 0.00 H -HETATM 88 H MOP 2 1.030 -2.581 4.083 0.00 0.00 H -HETATM 89 C MOP 3 7.543 2.439 5.583 0.00 0.00 C -HETATM 90 O MOP 3 7.086 2.155 4.452 0.00 0.00 O -HETATM 91 C MOP 3 8.747 1.726 6.026 0.00 0.00 C -HETATM 92 C MOP 3 9.839 2.398 6.755 0.00 0.00 C -HETATM 93 C MOP 3 11.103 1.740 7.047 0.00 0.00 C -HETATM 94 C MOP 3 11.336 0.323 6.720 0.00 0.00 C -HETATM 95 C MOP 3 12.607 -0.365 7.043 0.00 0.00 C -HETATM 96 C MOP 3 13.179 -0.405 8.436 0.00 0.00 C -HETATM 97 C MOP 3 14.532 -0.966 8.616 0.00 0.00 C -HETATM 98 C MOP 3 15.254 -1.591 7.533 0.00 0.00 C -HETATM 99 O MOP 3 16.476 -2.117 7.873 0.00 0.00 O -HETATM 100 C MOP 3 17.237 -2.737 6.852 0.00 0.00 C -HETATM 101 C MOP 3 14.677 -1.640 6.206 0.00 0.00 C -HETATM 102 C MOP 3 13.376 -1.035 5.970 0.00 0.00 C -HETATM 103 C MOP 3 12.461 0.109 9.616 0.00 0.00 C -HETATM 104 C MOP 3 11.116 -0.369 9.984 0.00 0.00 C -HETATM 105 C MOP 3 10.389 0.201 11.108 0.00 0.00 C -HETATM 106 C MOP 3 10.985 1.268 11.896 0.00 0.00 C -HETATM 107 C MOP 3 12.306 1.794 11.544 0.00 0.00 C -HETATM 108 C MOP 3 13.024 1.216 10.411 0.00 0.00 C -HETATM 109 C MOP 3 12.860 3.053 12.192 0.00 0.00 C -HETATM 110 N MOP 3 11.992 4.239 12.074 0.00 0.00 N -HETATM 111 C MOP 3 13.079 2.778 13.691 0.00 0.00 C -HETATM 112 C MOP 3 10.210 -0.390 6.096 0.00 0.00 C -HETATM 113 C MOP 3 8.957 0.280 5.784 0.00 0.00 C -HETATM 114 H MOP 3 9.680 3.409 7.113 0.00 0.00 H -HETATM 115 H MOP 3 11.838 2.304 7.610 0.00 0.00 H -HETATM 116 H MOP 3 14.990 -0.910 9.596 0.00 0.00 H -HETATM 117 H MOP 3 18.170 -3.094 7.301 0.00 0.00 H -HETATM 118 H MOP 3 17.497 -2.023 6.065 0.00 0.00 H -HETATM 119 H MOP 3 16.711 -3.605 6.442 0.00 0.00 H -HETATM 120 H MOP 3 15.206 -2.043 5.356 0.00 0.00 H -HETATM 121 H MOP 3 12.989 -0.985 4.958 0.00 0.00 H -HETATM 122 H MOP 3 10.544 -0.921 9.246 0.00 0.00 H -HETATM 123 H MOP 3 9.305 0.154 11.073 0.00 0.00 H -HETATM 124 H MOP 3 10.308 1.922 12.435 0.00 0.00 H -HETATM 125 H MOP 3 13.843 1.786 9.984 0.00 0.00 H -HETATM 126 H MOP 3 13.848 3.278 11.776 0.00 0.00 H -HETATM 127 H MOP 3 11.057 3.990 12.345 0.00 0.00 H -HETATM 128 H MOP 3 12.139 2.639 14.229 0.00 0.00 H -HETATM 129 H MOP 3 13.616 3.611 14.164 0.00 0.00 H -HETATM 130 H MOP 3 13.685 1.875 13.839 0.00 0.00 H -HETATM 131 H MOP 3 10.282 -1.453 5.909 0.00 0.00 H -HETATM 132 H MOP 3 8.142 -0.272 5.327 0.00 0.00 H -HETATM 133 C MOP 4 11.849 4.735 10.746 0.00 0.00 C -HETATM 134 O MOP 4 10.650 4.838 10.396 0.00 0.00 O -HETATM 135 C MOP 4 12.810 5.632 10.102 0.00 0.00 C -HETATM 136 C MOP 4 13.911 6.243 10.861 0.00 0.00 C -HETATM 137 C MOP 4 14.864 7.141 10.249 0.00 0.00 C -HETATM 138 C MOP 4 14.715 7.660 8.885 0.00 0.00 C -HETATM 139 C MOP 4 15.631 8.694 8.334 0.00 0.00 C -HETATM 140 C MOP 4 17.137 8.632 8.485 0.00 0.00 C -HETATM 141 C MOP 4 17.928 9.808 8.068 0.00 0.00 C -HETATM 142 C MOP 4 17.328 10.960 7.441 0.00 0.00 C -HETATM 143 O MOP 4 18.206 11.956 7.091 0.00 0.00 O -HETATM 144 C MOP 4 17.688 13.091 6.417 0.00 0.00 C -HETATM 145 C MOP 4 15.895 11.021 7.255 0.00 0.00 C -HETATM 146 C MOP 4 15.066 9.906 7.691 0.00 0.00 C -HETATM 147 C MOP 4 17.851 7.476 9.060 0.00 0.00 C -HETATM 148 C MOP 4 17.658 6.103 8.557 0.00 0.00 C -HETATM 149 C MOP 4 18.253 4.958 9.230 0.00 0.00 C -HETATM 150 C MOP 4 19.061 5.150 10.425 0.00 0.00 C -HETATM 151 C MOP 4 19.306 6.496 10.938 0.00 0.00 C -HETATM 152 C MOP 4 18.677 7.636 10.275 0.00 0.00 C -HETATM 153 C MOP 4 20.103 6.741 12.205 0.00 0.00 C -HETATM 154 N MOP 4 19.563 6.137 13.411 0.00 0.00 N -HETATM 155 C MOP 4 21.531 6.203 12.021 0.00 0.00 C -HETATM 156 C MOP 4 13.653 7.020 8.089 0.00 0.00 C -HETATM 157 C MOP 4 12.765 6.013 8.668 0.00 0.00 C -HETATM 158 H MOP 4 14.028 5.972 11.903 0.00 0.00 H -HETATM 159 H MOP 4 15.806 7.247 10.760 0.00 0.00 H -HETATM 160 H MOP 4 18.999 9.795 8.231 0.00 0.00 H -HETATM 161 H MOP 4 18.526 13.740 6.160 0.00 0.00 H -HETATM 162 H MOP 4 17.015 13.657 7.068 0.00 0.00 H -HETATM 163 H MOP 4 17.189 12.804 5.485 0.00 0.00 H -HETATM 164 H MOP 4 15.394 11.920 6.927 0.00 0.00 H -HETATM 165 H MOP 4 13.988 10.029 7.699 0.00 0.00 H -HETATM 166 H MOP 4 16.830 5.914 7.881 0.00 0.00 H -HETATM 167 H MOP 4 17.782 3.991 9.083 0.00 0.00 H -HETATM 168 H MOP 4 19.181 4.309 11.099 0.00 0.00 H -HETATM 169 H MOP 4 18.578 8.556 10.843 0.00 0.00 H -HETATM 170 H MOP 4 20.219 7.822 12.361 0.00 0.00 H -HETATM 171 H MOP 4 19.393 5.141 13.332 0.00 0.00 H -HETATM 172 H MOP 4 21.553 5.114 11.899 0.00 0.00 H -HETATM 173 H MOP 4 22.156 6.451 12.887 0.00 0.00 H -HETATM 174 H MOP 4 22.005 6.647 11.137 0.00 0.00 H -HETATM 175 H MOP 4 13.570 7.227 7.032 0.00 0.00 H -HETATM 176 H MOP 4 12.027 5.515 8.048 0.00 0.00 H -TER 177 MOP 4 -HETATM 178 C CAP 5 -2.992 -7.095 1.267 0.00 0.00 C -HETATM 179 O CAP 5 -2.533 -5.772 1.041 0.00 0.00 O -HETATM 180 H CAP 5 -3.985 -7.091 1.730 0.00 0.00 H -HETATM 181 H CAP 5 -2.302 -7.575 1.967 0.00 0.00 H -HETATM 182 H CAP 5 -2.993 -7.685 0.344 0.00 0.00 H -HETATM 183 C CAP 6 17.248 10.182 14.189 0.00 0.00 C -HETATM 184 C CAP 6 16.951 8.671 14.215 0.00 0.00 C -HETATM 185 C CAP 6 16.368 8.328 15.592 0.00 0.00 C -HETATM 186 C CAP 6 15.925 8.406 13.121 0.00 0.00 C -HETATM 187 O CAP 6 18.227 8.059 13.919 0.00 0.00 O -HETATM 188 C CAP 6 18.375 6.691 13.949 0.00 0.00 C -HETATM 189 O CAP 6 17.699 5.777 14.467 0.00 0.00 O -HETATM 190 H CAP 6 16.344 10.777 14.358 0.00 0.00 H -HETATM 191 H CAP 6 17.988 10.448 14.952 0.00 0.00 H -HETATM 192 H CAP 6 17.675 10.478 13.223 0.00 0.00 H -HETATM 193 H CAP 6 17.133 8.421 16.376 0.00 0.00 H -HETATM 194 H CAP 6 15.976 7.308 15.634 0.00 0.00 H -HETATM 195 H CAP 6 15.530 8.987 15.839 0.00 0.00 H -HETATM 196 H CAP 6 16.321 8.731 12.155 0.00 0.00 H -HETATM 197 H CAP 6 15.687 7.340 13.053 0.00 0.00 H -HETATM 198 H CAP 6 14.988 8.946 13.298 0.00 0.00 H -END diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf deleted file mode 100644 index 905af82..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf +++ /dev/null @@ -1,414 +0,0 @@ -mop_tetramer.pdb - -OEChem-09172412093D - -197208 0 1 0 0 0 0 0999 V2000 - -3.3270 -5.0450 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3040 -5.3910 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9550 -3.6020 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8570 -3.0460 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5190 -1.6270 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2170 -0.6520 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8890 0.7920 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5060 1.3240 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2870 2.7820 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3730 3.7050 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0230 5.0310 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0260 5.9820 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7190 3.2120 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9680 1.7800 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6350 0.4700 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5940 -0.4160 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7080 -1.2920 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9060 -1.2890 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9770 -0.4430 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8440 0.4180 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1080 -0.5890 0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2710 -1.9500 1.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4300 -0.1790 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2520 -1.2050 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5900 -2.6150 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1950 -3.7290 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6450 -1.3270 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7240 3.1640 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5600 6.9710 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4530 5.8000 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8060 5.9900 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5410 3.8580 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9590 1.4100 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3660 -0.6280 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4870 -2.1990 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5330 -2.1740 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7980 0.8380 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9570 0.1170 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2490 -2.6150 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7270 -0.8790 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2440 -0.1400 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3500 0.8160 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7020 -0.5640 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2770 -2.9950 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2190 -2.3680 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6760 -3.4380 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1300 -1.9960 3.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2520 -1.3720 4.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2250 -1.1520 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-0.449760 0.754620 -0.603890 0.052220 0.052220 0.052220 0.052220 0.052220 0.052220 0.052220 0.052220 0.052220 - -$$$$ diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro deleted file mode 100644 index 17b1929..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro +++ /dev/null @@ -1,200 +0,0 @@ -Generated by Interchange -197 - 1MOP C1 1 -0.333 -0.505 0.017 - 1MOP O2 2 -0.430 -0.539 -0.055 - 1MOP C3 3 -0.296 -0.360 0.012 - 1MOP C4 4 -0.186 -0.305 0.096 - 1MOP C5 5 -0.152 -0.163 0.098 - 1MOP C6 6 -0.222 -0.065 0.012 - 1MOP C7 7 -0.189 0.079 0.010 - 1MOP C8 8 -0.051 0.132 -0.017 - 1MOP C9 9 -0.029 0.278 -0.005 - 1MOP C10 10 -0.137 0.371 0.019 - 1MOP O11 11 -0.102 0.503 0.020 - 1MOP C12 12 -0.203 0.598 0.051 - 1MOP C13 13 -0.272 0.321 0.037 - 1MOP C14 14 -0.297 0.178 0.033 - 1MOP C15 15 0.064 0.047 -0.054 - 1MOP C16 16 0.059 -0.042 -0.172 - 1MOP C17 17 0.171 -0.129 -0.205 - 1MOP C18 18 0.291 -0.129 -0.122 - 1MOP C19 19 0.298 -0.044 -0.003 - 1MOP C20 20 0.184 0.042 0.030 - 1MOP C21 21 0.411 -0.059 0.098 - 1MOP N22 22 0.427 -0.195 0.151 - 1MOP C23 23 0.543 -0.018 0.031 - 1MOP C24 24 -0.325 -0.121 -0.077 - 1MOP C25 25 -0.359 -0.262 -0.078 - 1MOP H26 26 -0.120 -0.373 0.148 - 1MOP H27 27 -0.064 -0.133 0.155 - 1MOP H28 28 0.072 0.316 -0.014 - 1MOP H29 29 -0.156 0.697 0.052 - 1MOP H30 30 -0.245 0.580 0.150 - 1MOP H31 31 -0.281 0.599 -0.026 - 1MOP H32 32 -0.354 0.386 0.064 - 1MOP H33 33 -0.396 0.141 0.056 - 1MOP H34 34 -0.037 -0.063 -0.218 - 1MOP H35 35 0.149 -0.220 -0.260 - 1MOP H36 36 0.353 -0.217 -0.125 - 1MOP H37 37 0.180 0.084 0.130 - 1MOP H38 38 0.396 0.012 0.181 - 1MOP H39 39 0.425 -0.262 0.075 - 1MOP H40 40 0.573 -0.088 -0.048 - 1MOP H41 41 0.624 -0.014 0.105 - 1MOP H42 42 0.535 0.082 -0.014 - 1MOP H43 43 -0.370 -0.056 -0.151 - 1MOP H44 44 -0.428 -0.300 -0.153 - 2MOP C45 45 0.322 -0.237 0.237 - 2MOP O46 46 0.268 -0.344 0.202 - 2MOP C47 47 0.313 -0.200 0.379 - 2MOP C48 48 0.425 -0.137 0.452 - 2MOP C49 49 0.422 -0.115 0.596 - 2MOP C50 50 0.303 -0.145 0.677 - 2MOP C51 51 0.299 -0.122 0.823 - 2MOP C52 52 0.330 0.012 0.885 - 2MOP C53 53 0.339 0.020 1.032 - 2MOP C54 54 0.305 -0.092 1.117 - 2MOP O55 55 0.310 -0.067 1.252 - 2MOP C56 56 0.287 -0.175 1.341 - 2MOP C57 57 0.267 -0.219 1.059 - 2MOP C58 58 0.265 -0.234 0.914 - 2MOP C59 59 0.354 0.134 0.806 - 2MOP C60 60 0.255 0.184 0.708 - 2MOP C61 61 0.283 0.300 0.625 - 2MOP C62 62 0.409 0.370 0.638 - 2MOP C63 63 0.511 0.323 0.732 - 2MOP C64 64 0.483 0.205 0.813 - 2MOP C65 65 0.653 0.380 0.731 - 2MOP N66 66 0.720 0.375 0.601 - 2MOP C67 67 0.647 0.528 0.775 - 2MOP C68 68 0.187 -0.197 0.603 - 2MOP C69 69 0.190 -0.221 0.460 - 2MOP H70 70 0.512 -0.104 0.396 - 2MOP H71 71 0.509 -0.067 0.640 - 2MOP H72 72 0.371 0.113 1.077 - 2MOP H73 73 0.300 -0.138 1.443 - 2MOP H74 74 0.360 -0.255 1.325 - 2MOP H75 75 0.185 -0.212 1.331 - 2MOP H76 76 0.248 -0.307 1.118 - 2MOP H77 77 0.251 -0.332 0.871 - 2MOP H78 78 0.175 0.118 0.677 - 2MOP H79 79 0.233 0.305 0.529 - 2MOP H80 80 0.443 0.428 0.552 - 2MOP H81 81 0.567 0.154 0.859 - 2MOP H82 82 0.713 0.329 0.807 - 2MOP H83 83 0.657 0.409 0.529 - 2MOP H84 84 0.596 0.590 0.701 - 2MOP H85 85 0.747 0.568 0.790 - 2MOP H86 86 0.592 0.538 0.870 - 2MOP H87 87 0.094 -0.214 0.656 - 2MOP H88 88 0.103 -0.258 0.408 - 3MOP C89 89 0.754 0.244 0.558 - 3MOP O90 90 0.709 0.216 0.445 - 3MOP C91 91 0.875 0.173 0.603 - 3MOP C92 92 0.984 0.240 0.676 - 3MOP C93 93 1.110 0.174 0.705 - 3MOP C94 94 1.134 0.032 0.672 - 3MOP C95 95 1.261 -0.036 0.704 - 3MOP C96 96 1.318 -0.041 0.844 - 3MOP C97 97 1.453 -0.097 0.862 - 3MOP C98 98 1.525 -0.159 0.753 - 3MOP O99 99 1.648 -0.212 0.787 - 3MOP C100 100 1.724 -0.274 0.685 - 3MOP C101 101 1.468 -0.164 0.621 - 3MOP C102 102 1.338 -0.104 0.597 - 3MOP C103 103 1.246 0.011 0.962 - 3MOP C104 104 1.112 -0.037 0.998 - 3MOP C105 105 1.039 0.020 1.111 - 3MOP C106 106 1.098 0.127 1.190 - 3MOP C107 107 1.231 0.179 1.154 - 3MOP C108 108 1.302 0.122 1.041 - 3MOP C109 109 1.286 0.305 1.219 - 3MOP N110 110 1.199 0.424 1.207 - 3MOP C111 111 1.308 0.278 1.369 - 3MOP C112 112 1.021 -0.039 0.610 - 3MOP C113 113 0.896 0.028 0.578 - 3MOP H114 114 0.968 0.341 0.711 - 3MOP H115 115 1.184 0.230 0.761 - 3MOP H116 116 1.499 -0.091 0.960 - 3MOP H117 117 1.817 -0.309 0.730 - 3MOP H118 118 1.750 -0.202 0.606 - 3MOP H119 119 1.671 -0.361 0.644 - 3MOP H120 120 1.521 -0.204 0.536 - 3MOP H121 121 1.299 -0.098 0.496 - 3MOP H122 122 1.054 -0.092 0.925 - 3MOP H123 123 0.930 0.015 1.107 - 3MOP H124 124 1.031 0.192 1.244 - 3MOP H125 125 1.384 0.179 0.998 - 3MOP H126 126 1.385 0.328 1.178 - 3MOP H127 127 1.106 0.399 1.235 - 3MOP H128 128 1.214 0.264 1.423 - 3MOP H129 129 1.362 0.361 1.416 - 3MOP H130 130 1.368 0.188 1.384 - 3MOP H131 131 1.028 -0.145 0.591 - 3MOP H132 132 0.814 -0.027 0.533 - 4MOP C133 133 1.185 0.474 1.075 - 4MOP O134 134 1.065 0.484 1.040 - 4MOP C135 135 1.281 0.563 1.010 - 4MOP C136 136 1.391 0.624 1.086 - 4MOP C137 137 1.486 0.714 1.025 - 4MOP C138 138 1.472 0.766 0.889 - 4MOP C139 139 1.563 0.869 0.833 - 4MOP C140 140 1.714 0.863 0.848 - 4MOP C141 141 1.793 0.981 0.807 - 4MOP C142 142 1.733 1.096 0.744 - 4MOP O143 143 1.821 1.196 0.709 - 4MOP C144 144 1.769 1.309 0.642 - 4MOP C145 145 1.590 1.102 0.726 - 4MOP C146 146 1.507 0.991 0.769 - 4MOP C147 147 1.785 0.748 0.906 - 4MOP C148 148 1.766 0.610 0.856 - 4MOP C149 149 1.825 0.496 0.923 - 4MOP C150 150 1.906 0.515 1.043 - 4MOP C151 151 1.931 0.650 1.094 - 4MOP C152 152 1.868 0.764 1.028 - 4MOP C153 153 2.010 0.674 1.221 - 4MOP N154 154 1.956 0.614 1.341 - 4MOP C155 155 2.153 0.620 1.202 - 4MOP C156 156 1.365 0.702 0.809 - 4MOP C157 157 1.277 0.601 0.867 - 4MOP H158 158 1.403 0.597 1.190 - 4MOP H159 159 1.581 0.725 1.076 - 4MOP H160 160 1.900 0.980 0.823 - 4MOP H161 161 1.853 1.374 0.616 - 4MOP H162 162 1.702 1.366 0.707 - 4MOP H163 163 1.719 1.280 0.549 - 4MOP H164 164 1.539 1.192 0.693 - 4MOP H165 165 1.399 1.003 0.770 - 4MOP H166 166 1.683 0.591 0.788 - 4MOP H167 167 1.778 0.399 0.908 - 4MOP H168 168 1.918 0.431 1.110 - 4MOP H169 169 1.858 0.856 1.084 - 4MOP H170 170 2.022 0.782 1.236 - 4MOP H171 171 1.939 0.514 1.333 - 4MOP H172 172 2.155 0.511 1.190 - 4MOP H173 173 2.216 0.645 1.289 - 4MOP H174 174 2.200 0.665 1.114 - 4MOP H175 175 1.357 0.723 0.703 - 4MOP H176 176 1.203 0.552 0.805 - 5CAP C177 177 -0.299 -0.710 0.127 - 5CAP O178 178 -0.253 -0.577 0.104 - 5CAP H179 179 -0.398 -0.709 0.173 - 5CAP H180 180 -0.230 -0.758 0.197 - 5CAP H181 181 -0.299 -0.768 0.034 - 6CAP C182 182 1.725 1.018 1.419 - 6CAP C183 183 1.695 0.867 1.422 - 6CAP C184 184 1.637 0.833 1.559 - 6CAP C185 185 1.593 0.841 1.312 - 6CAP O186 186 1.823 0.806 1.392 - 6CAP C187 187 1.838 0.669 1.395 - 6CAP O188 188 1.770 0.578 1.447 - 6CAP H189 189 1.634 1.078 1.436 - 6CAP H190 190 1.799 1.045 1.495 - 6CAP H191 191 1.768 1.048 1.322 - 6CAP H192 192 1.713 0.842 1.638 - 6CAP H193 193 1.598 0.731 1.563 - 6CAP H194 194 1.553 0.899 1.584 - 6CAP H195 195 1.632 0.873 1.216 - 6CAP H196 196 1.569 0.734 1.305 - 6CAP H197 197 1.499 0.895 1.330 - 5.0000000 5.0000000 5.0000000 diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top deleted file mode 100644 index 960c36f..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top +++ /dev/null @@ -1,2249 +0,0 @@ -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ - 1 2 yes 0.500000 0.833333 - -[ atomtypes ] -;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon -mop_tetramer.pdb_0 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_1 8 15.99943 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0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_13 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_14 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_15 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_16 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_17 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_18 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_19 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_20 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184 -mop_tetramer.pdb_21 7 14.00672 0.0000000000000000 A 0.3206876023663901 0.7016212989374017 -mop_tetramer.pdb_22 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184 -mop_tetramer.pdb_23 6 12.01078 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- 87 mop_tetramer.pdb_86 2 MOP H87 1 0.141200005811 1.007947000000 - 88 mop_tetramer.pdb_87 2 MOP H88 1 0.145170002979 1.007947000000 - 89 mop_tetramer.pdb_88 3 MOP C89 1 0.676400005621 12.010780000000 - 90 mop_tetramer.pdb_89 3 MOP O90 1 -0.596350014406 15.999430000000 - 91 mop_tetramer.pdb_90 3 MOP C91 1 -0.137610003549 12.010780000000 - 92 mop_tetramer.pdb_91 3 MOP C92 1 -0.093060001928 12.010780000000 - 93 mop_tetramer.pdb_92 3 MOP C93 1 -0.126350000697 12.010780000000 - 94 mop_tetramer.pdb_93 3 MOP C94 1 -0.006710000067 12.010780000000 - 95 mop_tetramer.pdb_94 3 MOP C95 1 -0.078230001229 12.010780000000 - 96 mop_tetramer.pdb_95 3 MOP C96 1 0.007179999993 12.010780000000 - 97 mop_tetramer.pdb_96 3 MOP C97 1 -0.144979998666 12.010780000000 - 98 mop_tetramer.pdb_97 3 MOP C98 1 0.128780007166 12.010780000000 - 99 mop_tetramer.pdb_98 3 MOP O99 1 -0.324559986788 15.999430000000 - 100 mop_tetramer.pdb_99 3 MOP C100 1 0.112750001055 12.010780000000 - 101 mop_tetramer.pdb_100 3 MOP C101 1 -0.203250006038 12.010780000000 - 102 mop_tetramer.pdb_101 3 MOP C102 1 -0.083200000423 12.010780000000 - 103 mop_tetramer.pdb_102 3 MOP C103 1 -0.041760001528 12.010780000000 - 104 mop_tetramer.pdb_103 3 MOP C104 1 -0.109559998113 12.010780000000 - 105 mop_tetramer.pdb_104 3 MOP C105 1 -0.131150007445 12.010780000000 - 106 mop_tetramer.pdb_105 3 MOP C106 1 -0.109640002447 12.010780000000 - 107 mop_tetramer.pdb_106 3 MOP C107 1 -0.098559998172 12.010780000000 - 108 mop_tetramer.pdb_107 3 MOP C108 1 -0.108280003268 12.010780000000 - 109 mop_tetramer.pdb_108 3 MOP C109 1 0.150690004033 12.010780000000 - 110 mop_tetramer.pdb_109 3 MOP N110 1 -0.565199971396 14.006720000000 - 111 mop_tetramer.pdb_110 3 MOP C111 1 -0.115900002617 12.010780000000 - 112 mop_tetramer.pdb_111 3 MOP C112 1 -0.126350000697 12.010780000000 - 113 mop_tetramer.pdb_112 3 MOP C113 1 -0.093060001928 12.010780000000 - 114 mop_tetramer.pdb_113 3 MOP H114 1 0.142780005735 1.007947000000 - 115 mop_tetramer.pdb_114 3 MOP H115 1 0.139369994205 1.007947000000 - 116 mop_tetramer.pdb_115 3 MOP H116 1 0.158199995559 1.007947000000 - 117 mop_tetramer.pdb_116 3 MOP H117 1 0.046069998097 1.007947000000 - 118 mop_tetramer.pdb_117 3 MOP H118 1 0.046069998097 1.007947000000 - 119 mop_tetramer.pdb_118 3 MOP H119 1 0.046069998097 1.007947000000 - 120 mop_tetramer.pdb_119 3 MOP H120 1 0.140819996399 1.007947000000 - 121 mop_tetramer.pdb_120 3 MOP H121 1 0.141240000528 1.007947000000 - 122 mop_tetramer.pdb_121 3 MOP H122 1 0.137549996179 1.007947000000 - 123 mop_tetramer.pdb_122 3 MOP H123 1 0.138060003322 1.007947000000 - 124 mop_tetramer.pdb_123 3 MOP H124 1 0.139559998912 1.007947000000 - 125 mop_tetramer.pdb_124 3 MOP H125 1 0.135480001372 1.007947000000 - 126 mop_tetramer.pdb_125 3 MOP H126 1 0.084779999954 1.007947000000 - 127 mop_tetramer.pdb_126 3 MOP H127 1 0.309929996532 1.007947000000 - 128 mop_tetramer.pdb_127 3 MOP H128 1 0.046179998469 1.007947000000 - 129 mop_tetramer.pdb_128 3 MOP H129 1 0.046179998469 1.007947000000 - 130 mop_tetramer.pdb_129 3 MOP H130 1 0.046179998469 1.007947000000 - 131 mop_tetramer.pdb_130 3 MOP H131 1 0.139369994205 1.007947000000 - 132 mop_tetramer.pdb_131 3 MOP H132 1 0.142780005735 1.007947000000 - 133 mop_tetramer.pdb_132 4 MOP C133 1 0.674799978536 12.010780000000 - 134 mop_tetramer.pdb_133 4 MOP O134 1 -0.609440028864 15.999430000000 - 135 mop_tetramer.pdb_134 4 MOP C135 1 -0.139180004793 12.010780000000 - 136 mop_tetramer.pdb_135 4 MOP C136 1 -0.092450000542 12.010780000000 - 137 mop_tetramer.pdb_136 4 MOP C137 1 -0.128000006276 12.010780000000 - 138 mop_tetramer.pdb_137 4 MOP C138 1 -0.005650000378 12.010780000000 - 139 mop_tetramer.pdb_138 4 MOP C139 1 -0.078340001601 12.010780000000 - 140 mop_tetramer.pdb_139 4 MOP C140 1 0.008179999691 12.010780000000 - 141 mop_tetramer.pdb_140 4 MOP C141 1 -0.147139996487 12.010780000000 - 142 mop_tetramer.pdb_141 4 MOP C142 1 0.128790005845 12.010780000000 - 143 mop_tetramer.pdb_142 4 MOP O143 1 -0.325960010487 15.999430000000 - 144 mop_tetramer.pdb_143 4 MOP C144 1 0.112860001427 12.010780000000 - 145 mop_tetramer.pdb_144 4 MOP C145 1 -0.202140003639 12.010780000000 - 146 mop_tetramer.pdb_145 4 MOP C146 1 -0.083439998525 12.010780000000 - 147 mop_tetramer.pdb_146 4 MOP C147 1 -0.044980000901 12.010780000000 - 148 mop_tetramer.pdb_147 4 MOP C148 1 -0.108110003370 12.010780000000 - 149 mop_tetramer.pdb_148 4 MOP C149 1 -0.135409996110 12.010780000000 - 150 mop_tetramer.pdb_149 4 MOP C150 1 -0.101049997109 12.010780000000 - 151 mop_tetramer.pdb_150 4 MOP C151 1 -0.112199999589 12.010780000000 - 152 mop_tetramer.pdb_151 4 MOP C152 1 -0.099840000468 12.010780000000 - 153 mop_tetramer.pdb_152 4 MOP C153 1 0.162430003089 12.010780000000 - 154 mop_tetramer.pdb_153 4 MOP N154 1 -0.556460023123 14.006720000000 - 155 mop_tetramer.pdb_154 4 MOP C155 1 -0.104039997059 12.010780000000 - 156 mop_tetramer.pdb_155 4 MOP C156 1 -0.128000006276 12.010780000000 - 157 mop_tetramer.pdb_156 4 MOP C157 1 -0.092450000542 12.010780000000 - 158 mop_tetramer.pdb_157 4 MOP H158 1 0.146270006698 1.007947000000 - 159 mop_tetramer.pdb_158 4 MOP H159 1 0.140059992474 1.007947000000 - 160 mop_tetramer.pdb_159 4 MOP H160 1 0.157370000881 1.007947000000 - 161 mop_tetramer.pdb_160 4 MOP H161 1 0.045960001451 1.007947000000 - 162 mop_tetramer.pdb_161 4 MOP H162 1 0.045960001451 1.007947000000 - 163 mop_tetramer.pdb_162 4 MOP H163 1 0.045960001451 1.007947000000 - 164 mop_tetramer.pdb_163 4 MOP H164 1 0.141990005773 1.007947000000 - 165 mop_tetramer.pdb_164 4 MOP H165 1 0.142240002555 1.007947000000 - 166 mop_tetramer.pdb_165 4 MOP H166 1 0.134470000666 1.007947000000 - 167 mop_tetramer.pdb_166 4 MOP H167 1 0.132420003217 1.007947000000 - 168 mop_tetramer.pdb_167 4 MOP H168 1 0.143010005158 1.007947000000 - 169 mop_tetramer.pdb_168 4 MOP H169 1 0.133359998268 1.007947000000 - 170 mop_tetramer.pdb_169 4 MOP H170 1 0.086429998082 1.007947000000 - 171 mop_tetramer.pdb_170 4 MOP H171 1 0.324490010542 1.007947000000 - 172 mop_tetramer.pdb_171 4 MOP H172 1 0.047350000393 1.007947000000 - 173 mop_tetramer.pdb_172 4 MOP H173 1 0.047350000393 1.007947000000 - 174 mop_tetramer.pdb_173 4 MOP H174 1 0.047350000393 1.007947000000 - 175 mop_tetramer.pdb_174 4 MOP H175 1 0.140059992474 1.007947000000 - 176 mop_tetramer.pdb_175 4 MOP H176 1 0.146270006698 1.007947000000 - 177 mop_tetramer.pdb_176 5 CAP C177 1 0.124250002009 12.010780000000 - 178 mop_tetramer.pdb_177 5 CAP O178 1 -0.428999990422 15.999430000000 - 179 mop_tetramer.pdb_178 5 CAP H179 1 0.051029998612 1.007947000000 - 180 mop_tetramer.pdb_179 5 CAP H180 1 0.051029998612 1.007947000000 - 181 mop_tetramer.pdb_180 5 CAP H181 1 0.051029998612 1.007947000000 - 182 mop_tetramer.pdb_181 6 CAP C182 1 -0.115350000757 12.010780000000 - 183 mop_tetramer.pdb_182 6 CAP C183 1 0.189099997085 12.010780000000 - 184 mop_tetramer.pdb_183 6 CAP C184 1 -0.115350000757 12.010780000000 - 185 mop_tetramer.pdb_184 6 CAP C185 1 -0.115350000757 12.010780000000 - 186 mop_tetramer.pdb_185 6 CAP O186 1 -0.449759990174 15.999430000000 - 187 mop_tetramer.pdb_186 6 CAP C187 1 0.754620015425 12.010780000000 - 188 mop_tetramer.pdb_187 6 CAP O188 1 -0.603890001971 15.999430000000 - 189 mop_tetramer.pdb_188 6 CAP H189 1 0.052220001620 1.007947000000 - 190 mop_tetramer.pdb_189 6 CAP H190 1 0.052220001620 1.007947000000 - 191 mop_tetramer.pdb_190 6 CAP H191 1 0.052220001620 1.007947000000 - 192 mop_tetramer.pdb_191 6 CAP H192 1 0.052220001620 1.007947000000 - 193 mop_tetramer.pdb_192 6 CAP H193 1 0.052220001620 1.007947000000 - 194 mop_tetramer.pdb_193 6 CAP H194 1 0.052220001620 1.007947000000 - 195 mop_tetramer.pdb_194 6 CAP H195 1 0.052220001620 1.007947000000 - 196 mop_tetramer.pdb_195 6 CAP H196 1 0.052220001620 1.007947000000 - 197 mop_tetramer.pdb_196 6 CAP H197 1 0.052220001620 1.007947000000 - -[ pairs ] -;ai aj funct - 51 76 1 - 52 63 1 - 47 71 1 - 16 36 1 - 79 80 1 - 82 83 1 - 65 91 1 - 126 128 1 - 5 8 1 - 149 153 1 - 137 157 1 - 64 80 1 - 91 131 1 - 112 115 1 - 90 113 1 - 107 123 1 - 110 130 1 - 106 125 1 - 110 157 1 - 148 168 1 - 6 33 1 - 53 58 1 - 25 26 1 - 51 69 1 - 6 13 1 - 9 20 1 - 182 196 1 - 20 34 1 - 97 108 1 - 104 107 1 - 135 138 1 - 103 116 1 - 138 141 1 - 134 136 1 - 142 162 1 - 76 77 1 - 133 156 1 - 5 14 1 - 127 135 1 - 141 164 1 - 55 76 1 - 150 170 1 - 184 191 1 - 122 123 1 - 57 72 1 - 7 28 1 - 152 166 1 - 182 193 1 - 98 119 1 - 185 189 1 - 6 26 1 - 83 91 1 - 186 194 1 - 96 121 1 - 15 35 1 - 94 132 1 - 96 101 1 - 103 109 1 - 139 159 1 - 146 156 1 - 14 24 1 - 4 7 1 - 151 174 1 - 68 71 1 - 2 4 1 - 140 165 1 - 141 144 1 - 64 66 1 - 62 81 1 - 89 132 1 - 50 77 1 - 107 129 1 - 110 136 1 - 48 88 1 - 89 112 1 - 106 122 1 - 50 57 1 - 53 64 1 - 185 193 1 - 109 125 1 - 147 167 1 - 48 68 1 - 38 41 1 - 95 116 1 - 15 28 1 - 140 143 1 - 65 90 1 - 10 31 1 - 11 14 1 - 18 22 1 - 137 140 1 - 139 152 1 - 1 179 1 - 126 127 1 - 157 158 1 - 151 187 1 - 140 169 1 - 141 148 1 - 151 167 1 - 143 160 1 - 107 133 1 - 54 75 1 - 111 127 1 - 50 70 1 - 110 129 1 - 186 193 1 - 90 92 1 - 26 27 1 - 49 52 1 - 2 177 1 - 93 113 1 - 108 111 1 - 8 19 1 - 82 86 1 - 16 19 1 - 100 101 1 - 96 107 1 - 140 156 1 - 131 132 1 - 15 21 1 - 150 154 1 - 10 15 1 - 138 147 1 - 63 85 1 - 154 174 1 - 150 169 1 - 62 67 1 - 137 175 1 - 38 40 1 - 46 69 1 - 7 27 1 - 182 192 1 - 47 87 1 - 101 116 1 - 51 72 1 - 102 103 1 - 108 124 1 - 170 172 1 - 83 90 1 - 171 186 1 - 140 149 1 - 126 133 1 - 19 42 1 - 147 160 1 - 111 133 1 - 123 124 1 - 143 146 1 - 153 169 1 - 186 190 1 - 109 135 1 - 49 69 1 - 7 20 1 - 185 192 1 - 56 57 1 - 92 132 1 - 186 197 1 - 87 88 1 - 9 16 1 - 97 104 1 - 19 39 1 - 92 112 1 - 99 120 1 - 158 159 1 - 15 18 1 - 66 92 1 - 65 80 1 - 166 167 1 - 139 164 1 - 155 171 1 - 137 146 1 - 148 151 1 - 66 85 1 - 147 153 1 - 55 72 1 - 150 166 1 - 184 187 1 - 54 74 1 - 45 88 1 - 58 59 1 - 6 9 1 - 45 68 1 - 53 56 1 - 48 51 1 - 108 110 1 - 20 23 1 - 82 85 1 - 18 34 1 - 126 130 1 - 60 81 1 - 64 82 1 - 67 89 1 - 63 84 1 - 153 186 1 - 154 173 1 - 35 36 1 - 62 66 1 - 1 24 1 - 50 53 1 - 53 60 1 - 46 48 1 - 7 10 1 - 51 71 1 - 6 15 1 - 170 171 1 - 20 36 1 - 82 89 1 - 93 96 1 - 8 11 1 - 18 38 1 - 96 99 1 - 94 121 1 - 139 148 1 - 94 101 1 - 17 20 1 - 133 158 1 - 5 43 1 - 3 27 1 - 147 150 1 - 138 176 1 - 55 58 1 - 152 168 1 - 186 189 1 - 1 44 1 - 109 134 1 - 175 176 1 - 98 121 1 - 185 191 1 - 106 111 1 - 186 196 1 - 105 109 1 - 51 64 1 - 8 24 1 - 47 50 1 - 167 168 1 - 94 114 1 - 19 45 1 - 13 28 1 - 149 152 1 - 152 155 1 - 135 175 1 - 66 84 1 - 89 114 1 - 50 59 1 - 32 33 1 - 52 55 1 - 182 195 1 - 24 27 1 - 93 102 1 - 21 47 1 - 20 22 1 - 8 17 1 - 92 95 1 - 140 145 1 - 95 98 1 - 142 161 1 - 1 181 1 - 126 129 1 - 133 137 1 - 145 160 1 - 60 80 1 - 154 183 1 - 127 134 1 - 184 190 1 - 54 77 1 - 143 164 1 - 34 35 1 - 61 65 1 - 184 197 1 - 7 16 1 - 98 118 1 - 102 112 1 - 52 68 1 - 7 43 1 - 9 32 1 - 97 120 1 - 95 131 1 - 9 12 1 - 97 100 1 - 19 35 1 - 99 116 1 - 18 37 1 - 22 69 1 - 155 187 1 - 69 70 1 - 151 173 1 - 25 178 1 - 59 62 1 - 107 128 1 - 52 81 1 - 39 47 1 - 109 124 1 - 49 58 1 - 106 110 1 - 21 37 1 - 108 126 1 - 52 61 1 - 170 174 1 - 186 195 1 - 8 34 1 - 96 122 1 - 51 54 1 - 95 115 1 - 140 151 1 - 43 44 1 - 135 159 1 - 3 177 1 - 95 104 1 - 139 160 1 - 10 30 1 - 2 25 1 - 22 42 1 - 142 147 1 - 156 159 1 - 64 78 1 - 62 82 1 - 58 68 1 - 133 176 1 - 53 76 1 - 110 128 1 - 186 192 1 - 164 165 1 - 182 187 1 - 51 87 1 - 170 187 1 - 89 93 1 - 38 42 1 - 104 125 1 - 182 194 1 - 103 123 1 - 21 46 1 - 12 13 1 - 95 108 1 - 99 102 1 - 18 23 1 - 1 180 1 - 94 97 1 - 136 176 1 - 59 79 1 - 184 189 1 - 38 39 1 - 61 64 1 - 45 70 1 - 52 78 1 - 184 196 1 - 98 117 1 - 185 187 1 - 51 60 1 - 23 39 1 - 185 194 1 - 11 28 1 - 139 157 1 - 150 155 1 - 19 41 1 - 22 48 1 - 5 25 1 - 63 86 1 - 151 172 1 - 153 188 1 - 60 63 1 - 144 145 1 - 59 72 1 - 91 115 1 - 153 168 1 - 138 165 1 - 1 26 1 - 107 127 1 - 3 43 1 - 114 115 1 - 39 46 1 - 21 36 1 - 170 173 1 - 20 38 1 - 8 33 1 - 6 44 1 - 96 112 1 - 4 178 1 - 8 13 1 - 11 32 1 - 78 79 1 - 136 156 1 - 10 29 1 - 146 147 1 - 94 103 1 - 14 15 1 - 22 41 1 - 141 146 1 - 63 79 1 - 50 88 1 - 59 65 1 - 54 73 1 - 183 188 1 - 7 32 1 - 152 170 1 - 186 191 1 - 93 131 1 - 98 103 1 - 104 124 1 - 8 37 1 - 96 125 1 - 16 37 1 - 19 40 1 - 82 84 1 - 66 113 1 - 96 105 1 - 10 33 1 - 65 81 1 - 138 145 1 - 63 83 1 - 4 24 1 - 66 86 1 - 154 172 1 - 70 71 1 - 142 165 1 - 106 126 1 - 148 169 1 - 7 25 1 - 184 195 1 - 52 77 1 - 113 114 1 - 38 45 1 - 45 49 1 - 52 57 1 - 108 122 1 - 182 197 1 - 95 120 1 - 22 40 1 - 103 106 1 - 142 163 1 - 23 45 1 - 138 158 1 - 141 152 1 - 151 171 1 - 62 78 1 - 4 44 1 - 49 87 1 - 91 94 1 - 54 59 1 - 1 5 1 - 185 190 1 - 105 108 1 - 9 14 1 - 136 139 1 - 97 102 1 - 139 142 1 - 171 188 1 - 95 113 1 - 134 157 1 - 17 21 1 - 63 89 1 - 67 83 1 - 152 154 1 - 140 166 1 - 64 67 1 - 139 175 1 - 3 6 1 - 120 121 1 - 107 130 1 - -[ bonds ] -;ai aj funct r k - 1 2 1 0.122519838622 487602.327766196802 - 1 3 1 0.145462892503 233580.248617646750 - 1 178 1 0.134574123280 252005.673256632901 - 3 4 1 0.138719322718 301905.092578520998 - 3 25 1 0.138719322718 301905.092578520998 - 4 5 1 0.138719322718 301905.092578520998 - 4 26 1 0.108535849592 332422.631675317942 - 5 6 1 0.138719322718 301905.092578520998 - 5 27 1 0.108535849592 332422.631675317942 - 6 7 1 0.145462892503 233580.248617646750 - 6 24 1 0.138719322718 301905.092578520998 - 7 8 1 0.138719322718 301905.092578520998 - 7 14 1 0.138719322718 301905.092578520998 - 8 9 1 0.138719322718 301905.092578520998 - 8 15 1 0.145462892503 233580.248617646750 - 9 10 1 0.138719322718 301905.092578520998 - 9 28 1 0.108535849592 332422.631675317942 - 10 11 1 0.136294580649 356218.264001121745 - 10 13 1 0.138719322718 301905.092578520998 - 11 12 1 0.142589505373 306888.771877388994 - 12 29 1 0.109389949263 309655.084322414012 - 12 30 1 0.109389949263 309655.084322414012 - 12 31 1 0.109389949263 309655.084322414012 - 13 14 1 0.138719322718 301905.092578520998 - 13 32 1 0.108535849592 332422.631675317942 - 14 33 1 0.108535849592 332422.631675317942 - 15 16 1 0.138719322718 301905.092578520998 - 15 20 1 0.138719322718 301905.092578520998 - 16 17 1 0.138719322718 301905.092578520998 - 16 34 1 0.108535849592 332422.631675317942 - 17 18 1 0.138719322718 301905.092578520998 - 17 35 1 0.108535849592 332422.631675317942 - 18 19 1 0.138719322718 301905.092578520998 - 18 36 1 0.108535849592 332422.631675317942 - 19 20 1 0.138719322718 301905.092578520998 - 19 21 1 0.149864681646 242452.869388089370 - 20 37 1 0.108535849592 332422.631675317942 - 21 22 1 0.145009858627 294600.927775905351 - 21 23 1 0.152190126495 221435.259290285845 - 21 38 1 0.109389949263 309655.084322414012 - 22 39 1 0.101948186503 422704.914414302446 - 22 45 1 0.138189777668 412347.817359175009 - 23 40 1 0.109389949263 309655.084322414012 - 23 41 1 0.109389949263 309655.084322414012 - 23 42 1 0.109389949263 309655.084322414012 - 24 25 1 0.138719322718 301905.092578520998 - 24 43 1 0.108535849592 332422.631675317942 - 25 44 1 0.108535849592 332422.631675317942 - 45 46 1 0.122519838622 487602.327766196802 - 45 47 1 0.145462892503 233580.248617646750 - 47 48 1 0.138719322718 301905.092578520998 - 47 69 1 0.138719322718 301905.092578520998 - 48 49 1 0.138719322718 301905.092578520998 - 48 70 1 0.108535849592 332422.631675317942 - 49 50 1 0.138719322718 301905.092578520998 - 49 71 1 0.108535849592 332422.631675317942 - 50 51 1 0.145462892503 233580.248617646750 - 50 68 1 0.138719322718 301905.092578520998 - 51 52 1 0.138719322718 301905.092578520998 - 51 58 1 0.138719322718 301905.092578520998 - 52 53 1 0.138719322718 301905.092578520998 - 52 59 1 0.145462892503 233580.248617646750 - 53 54 1 0.138719322718 301905.092578520998 - 53 72 1 0.108535849592 332422.631675317942 - 54 55 1 0.136294580649 356218.264001121745 - 54 57 1 0.138719322718 301905.092578520998 - 55 56 1 0.142589505373 306888.771877388994 - 56 73 1 0.109389949263 309655.084322414012 - 56 74 1 0.109389949263 309655.084322414012 - 56 75 1 0.109389949263 309655.084322414012 - 57 58 1 0.138719322718 301905.092578520998 - 57 76 1 0.108535849592 332422.631675317942 - 58 77 1 0.108535849592 332422.631675317942 - 59 60 1 0.138719322718 301905.092578520998 - 59 64 1 0.138719322718 301905.092578520998 - 60 61 1 0.138719322718 301905.092578520998 - 60 78 1 0.108535849592 332422.631675317942 - 61 62 1 0.138719322718 301905.092578520998 - 61 79 1 0.108535849592 332422.631675317942 - 62 63 1 0.138719322718 301905.092578520998 - 62 80 1 0.108535849592 332422.631675317942 - 63 64 1 0.138719322718 301905.092578520998 - 63 65 1 0.149864681646 242452.869388089370 - 64 81 1 0.108535849592 332422.631675317942 - 65 66 1 0.145009858627 294600.927775905351 - 65 67 1 0.152190126495 221435.259290285845 - 65 82 1 0.109389949263 309655.084322414012 - 66 83 1 0.101948186503 422704.914414302446 - 66 89 1 0.138189777668 412347.817359175009 - 67 84 1 0.109389949263 309655.084322414012 - 67 85 1 0.109389949263 309655.084322414012 - 67 86 1 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180.000000000000 1.534133333333 2 - 66 83 89 65 4 180.000000000000 1.394666666667 2 - 51 50 52 58 4 180.000000000000 1.534133333333 2 - 49 48 50 71 4 180.000000000000 1.534133333333 2 - 91 113 89 92 4 180.000000000000 1.534133333333 2 - 69 47 68 88 4 180.000000000000 1.534133333333 2 - 53 72 52 54 4 180.000000000000 1.534133333333 2 - 147 152 140 148 4 180.000000000000 1.534133333333 2 - 68 50 69 87 4 180.000000000000 1.534133333333 2 - 150 168 149 151 4 180.000000000000 1.534133333333 2 - 89 90 91 66 4 180.000000000000 1.534133333333 2 - 135 136 157 133 4 180.000000000000 1.534133333333 2 - 8 7 9 15 4 180.000000000000 1.534133333333 2 - 17 35 16 18 4 180.000000000000 1.534133333333 2 - 62 80 61 63 4 180.000000000000 1.534133333333 2 - 48 49 70 47 4 180.000000000000 1.534133333333 2 - 138 156 137 139 4 180.000000000000 1.534133333333 2 - 48 70 47 49 4 180.000000000000 1.534133333333 2 - 94 112 93 95 4 180.000000000000 1.534133333333 2 - 156 157 175 138 4 180.000000000000 1.534133333333 2 - 157 176 135 156 4 180.000000000000 1.534133333333 2 - 107 109 106 108 4 180.000000000000 1.534133333333 2 - 140 141 147 139 4 180.000000000000 1.534133333333 2 - 113 112 132 91 4 180.000000000000 1.534133333333 2 - 110 127 133 109 4 180.000000000000 1.394666666667 2 - 63 62 64 65 4 180.000000000000 1.534133333333 2 - 45 47 22 46 4 180.000000000000 1.534133333333 2 - 25 24 44 3 4 180.000000000000 1.534133333333 2 - 149 148 150 167 4 180.000000000000 1.534133333333 2 - 156 175 138 157 4 180.000000000000 1.534133333333 2 - 16 17 34 15 4 180.000000000000 1.534133333333 2 - 139 140 146 138 4 180.000000000000 1.534133333333 2 - 6 7 24 5 4 180.000000000000 1.534133333333 2 - 25 44 3 24 4 180.000000000000 1.534133333333 2 - 96 103 95 97 4 180.000000000000 1.534133333333 2 - 50 49 51 68 4 180.000000000000 1.534133333333 2 - 97 96 98 116 4 180.000000000000 1.534133333333 2 - 45 46 47 22 4 180.000000000000 1.534133333333 2 - 110 109 127 133 4 180.000000000000 1.394666666667 2 - 9 10 28 8 4 180.000000000000 1.534133333333 2 - 16 15 17 34 4 180.000000000000 1.534133333333 2 - 136 158 135 137 4 180.000000000000 1.534133333333 2 - 146 165 139 145 4 180.000000000000 1.534133333333 2 - 5 4 6 27 4 180.000000000000 1.534133333333 2 - 68 87 50 69 4 180.000000000000 1.534133333333 2 - 24 43 6 25 4 180.000000000000 1.534133333333 2 - 60 78 59 61 4 180.000000000000 1.534133333333 2 - 152 147 151 169 4 180.000000000000 1.534133333333 2 - 151 150 152 153 4 180.000000000000 1.534133333333 2 - 91 92 113 89 4 180.000000000000 1.534133333333 2 - 19 20 21 18 4 180.000000000000 1.534133333333 2 - 4 26 3 5 4 180.000000000000 1.534133333333 2 - 112 113 131 94 4 180.000000000000 1.534133333333 2 - 96 95 97 103 4 180.000000000000 1.534133333333 2 - 147 148 152 140 4 180.000000000000 1.534133333333 2 - 96 97 103 95 4 180.000000000000 1.534133333333 2 - 106 107 124 105 4 180.000000000000 1.534133333333 2 - 104 105 122 103 4 180.000000000000 1.534133333333 2 - 13 14 32 10 4 180.000000000000 1.534133333333 2 - 18 17 19 36 4 180.000000000000 1.534133333333 2 - 51 58 50 52 4 180.000000000000 1.534133333333 2 - 20 19 37 15 4 180.000000000000 1.534133333333 2 - 97 116 96 98 4 180.000000000000 1.534133333333 2 - 57 54 58 76 4 180.000000000000 1.534133333333 2 - 61 62 79 60 4 180.000000000000 1.534133333333 2 - 95 96 102 94 4 180.000000000000 1.534133333333 2 - 187 154 186 188 4 180.000000000000 14.644000000000 2 - 49 71 48 50 4 180.000000000000 1.534133333333 2 - 64 63 81 59 4 180.000000000000 1.534133333333 2 - 148 147 149 166 4 180.000000000000 1.534133333333 2 - 60 61 78 59 4 180.000000000000 1.534133333333 2 - 3 1 4 25 4 180.000000000000 1.534133333333 2 - 49 50 71 48 4 180.000000000000 1.534133333333 2 - 15 20 8 16 4 180.000000000000 1.534133333333 2 - 93 94 115 92 4 180.000000000000 1.534133333333 2 - 95 94 96 102 4 180.000000000000 1.534133333333 2 - -[ settles ] -;i funct dOH dHH - - -[ exclusions ] -;ai aj - - -[ system ] -;name -FOO - -[ molecules ] -;name number -mop_tetramer.pdb 1 - diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro deleted file mode 100644 index 0f0cbb2..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro +++ /dev/null @@ -1,3370 +0,0 @@ -Generated by Interchange -3367 - 1mop_t C 1 2.633 1.213 0.845 - 1mop_t O 2 2.719 1.121 0.837 - 1mop_t C 3 2.680 1.344 0.898 - 1mop_t C 4 2.591 1.462 0.908 - 1mop_t C 5 2.637 1.593 0.954 - 1mop_t C 6 2.775 1.614 0.999 - 1mop_t C 7 2.825 1.745 1.048 - 1mop_t C 8 2.761 1.821 1.161 - 1mop_t C 9 2.813 1.956 1.193 - 1mop_t C 10 2.931 2.010 1.128 - 1mop_t O 11 2.972 2.132 1.174 - 1mop_t C 12 3.081 2.194 1.109 - 1mop_t C 13 2.998 1.934 1.025 - 1mop_t C 14 2.946 1.804 0.986 - 1mop_t C 15 2.649 1.769 1.241 - 1mop_t C 16 2.658 1.641 1.313 - 1mop_t C 17 2.544 1.588 1.388 - 1mop_t C 18 2.420 1.662 1.394 - 1mop_t C 19 2.406 1.789 1.321 - 1mop_t C 20 2.520 1.840 1.245 - 1mop_t C 21 2.270 1.857 1.305 - 1mop_t N 22 2.166 1.771 1.247 - 1mop_t C 23 2.222 1.903 1.444 - 1mop_t C 24 2.863 1.496 0.997 - 1mop_t C 25 2.817 1.367 0.951 - 1mop_t H 26 2.484 1.449 0.893 - 1mop_t H 27 2.562 1.671 0.967 - 1mop_t H 28 2.761 2.015 1.267 - 1mop_t H 29 3.096 2.293 1.154 - 1mop_t H 30 3.061 2.210 1.002 - 1mop_t H 31 3.173 2.136 1.123 - 1mop_t H 32 3.081 1.974 0.968 - 1mop_t H 33 2.991 1.752 0.902 - 1mop_t H 34 2.738 1.573 1.289 - 1mop_t H 35 2.539 1.480 1.400 - 1mop_t H 36 2.329 1.606 1.416 - 1mop_t H 37 2.501 1.918 1.172 - 1mop_t H 38 2.281 1.948 1.245 - 1mop_t H 39 2.167 1.681 1.292 - 1mop_t H 40 2.198 1.819 1.509 - 1mop_t H 41 2.131 1.964 1.435 - 1mop_t H 42 2.298 1.964 1.494 - 1mop_t H 43 2.961 1.503 1.041 - 1mop_t H 44 2.881 1.280 0.961 - 1mop_t C 45 2.186 1.741 1.109 - 1mop_t O 46 2.187 1.619 1.084 - 1mop_t C 47 2.150 1.833 1.000 - 1mop_t C 48 2.067 1.953 1.021 - 1mop_t C 49 2.018 2.034 0.911 - 1mop_t C 50 2.056 2.007 0.771 - 1mop_t C 51 2.008 2.091 0.659 - 1mop_t C 52 2.025 2.240 0.654 - 1mop_t C 53 1.959 2.315 0.545 - 1mop_t C 54 1.891 2.248 0.437 - 1mop_t O 55 1.841 2.331 0.340 - 1mop_t C 56 1.765 2.272 0.235 - 1mop_t C 57 1.880 2.104 0.436 - 1mop_t C 58 1.937 2.027 0.546 - 1mop_t C 59 2.104 2.315 0.754 - 1mop_t C 60 2.245 2.283 0.782 - 1mop_t C 61 2.320 2.351 0.887 - 1mop_t C 62 2.256 2.456 0.965 - 1mop_t C 63 2.115 2.490 0.942 - 1mop_t C 64 2.041 2.418 0.838 - 1mop_t C 65 2.039 2.582 1.036 - 1mop_t N 66 2.043 2.542 1.178 - 1mop_t C 67 2.100 2.724 1.027 - 1mop_t C 68 2.148 1.895 0.750 - 1mop_t C 69 2.195 1.813 0.860 - 1mop_t H 70 2.043 1.983 1.123 - 1mop_t H 71 1.958 2.121 0.936 - 1mop_t H 72 1.963 2.423 0.547 - 1mop_t H 73 1.731 2.353 0.170 - 1mop_t H 74 1.677 2.221 0.275 - 1mop_t H 75 1.827 2.205 0.175 - 1mop_t H 76 1.823 2.051 0.361 - 1mop_t H 77 1.916 1.921 0.551 - 1mop_t H 78 2.284 2.188 0.747 - 1mop_t H 79 2.402 2.297 0.933 - 1mop_t H 80 2.297 2.477 1.063 - 1mop_t H 81 1.932 2.422 0.842 - 1mop_t H 82 1.935 2.592 1.003 - 1mop_t H 83 2.138 2.518 1.203 - 1mop_t H 84 2.201 2.727 1.068 - 1mop_t H 85 2.039 2.796 1.083 - 1mop_t H 86 2.104 2.758 0.923 - 1mop_t H 87 2.186 1.874 0.651 - 1mop_t H 88 2.264 1.731 0.842 - 1mop_t C 89 1.969 2.423 1.206 - 1mop_t O 90 2.038 2.335 1.262 - 1mop_t C 91 1.824 2.421 1.228 - 1mop_t C 92 1.745 2.544 1.248 - 1mop_t C 93 1.605 2.541 1.287 - 1mop_t C 94 1.530 2.415 1.299 - 1mop_t C 95 1.386 2.412 1.335 - 1mop_t C 96 1.281 2.488 1.258 - 1mop_t C 97 1.144 2.492 1.313 - 1mop_t C 98 1.106 2.414 1.428 - 1mop_t O 99 0.973 2.423 1.463 - 1mop_t C 100 0.929 2.350 1.576 - 1mop_t C 101 1.204 2.333 1.497 - 1mop_t C 102 1.342 2.332 1.451 - 1mop_t C 103 1.310 2.561 1.133 - 1mop_t C 104 1.370 2.495 1.016 - 1mop_t C 105 1.404 2.570 0.896 - 1mop_t C 106 1.380 2.713 0.890 - 1mop_t C 107 1.324 2.784 1.006 - 1mop_t C 108 1.290 2.707 1.126 - 1mop_t C 109 1.318 2.935 1.012 - 1mop_t N 110 1.448 3.002 0.993 - 1mop_t C 111 1.223 2.986 0.902 - 1mop_t C 112 1.605 2.292 1.267 - 1mop_t C 113 1.745 2.295 1.231 - 1mop_t H 114 1.793 2.640 1.230 - 1mop_t H 115 1.555 2.637 1.297 - 1mop_t H 116 1.071 2.554 1.264 - 1mop_t H 117 0.822 2.369 1.589 - 1mop_t H 118 0.980 2.383 1.667 - 1mop_t H 119 0.942 2.242 1.560 - 1mop_t H 120 1.181 2.278 1.587 - 1mop_t H 121 1.417 2.279 1.509 - 1mop_t H 122 1.416 2.398 1.030 - 1mop_t H 123 1.484 2.531 0.834 - 1mop_t H 124 1.440 2.771 0.821 - 1mop_t H 125 1.276 2.762 1.219 - 1mop_t H 126 1.274 2.967 1.108 - 1mop_t H 127 1.494 2.964 0.912 - 1mop_t H 128 1.263 2.968 0.802 - 1mop_t H 129 1.205 3.094 0.913 - 1mop_t H 130 1.126 2.936 0.909 - 1mop_t H 131 1.553 2.197 1.265 - 1mop_t H 132 1.798 2.203 1.208 - 1mop_t C 133 1.542 2.980 1.099 - 1mop_t O 134 1.651 2.936 1.058 - 1mop_t C 135 1.544 3.057 1.223 - 1mop_t C 136 1.460 3.177 1.241 - 1mop_t C 137 1.461 3.255 1.362 - 1mop_t C 138 1.557 3.233 1.471 - 1mop_t C 139 1.566 3.324 1.588 - 1mop_t C 140 1.444 3.373 1.663 - 1mop_t C 141 1.463 3.478 1.766 - 1mop_t C 142 1.593 3.528 1.802 - 1mop_t O 143 1.593 3.624 1.900 - 1mop_t C 144 1.719 3.673 1.945 - 1mop_t C 145 1.711 3.480 1.733 - 1mop_t C 146 1.697 3.380 1.629 - 1mop_t C 147 1.307 3.324 1.638 - 1mop_t C 148 1.273 3.181 1.639 - 1mop_t C 149 1.142 3.133 1.599 - 1mop_t C 150 1.040 3.228 1.557 - 1mop_t C 151 1.068 3.371 1.557 - 1mop_t C 152 1.201 3.418 1.594 - 1mop_t C 153 0.966 3.473 1.510 - 1mop_t N 154 0.923 3.459 1.371 - 1mop_t C 155 0.840 3.465 1.598 - 1mop_t C 156 1.638 3.111 1.458 - 1mop_t C 157 1.628 3.024 1.341 - 1mop_t H 158 1.392 3.204 1.160 - 1mop_t H 159 1.374 3.316 1.380 - 1mop_t H 160 1.375 3.518 1.816 - 1mop_t H 161 1.701 3.742 2.027 - 1mop_t H 162 1.770 3.728 1.865 - 1mop_t H 163 1.782 3.592 1.983 - 1mop_t H 164 1.808 3.525 1.747 - 1mop_t H 165 1.783 3.356 1.567 - 1mop_t H 166 1.355 3.109 1.640 - 1mop_t H 167 1.134 3.031 1.564 - 1mop_t H 168 0.959 3.191 1.495 - 1mop_t H 169 1.231 3.517 1.562 - 1mop_t H 170 1.005 3.574 1.525 - 1mop_t H 171 0.889 3.366 1.348 - 1mop_t H 172 0.788 3.368 1.587 - 1mop_t H 173 0.769 3.544 1.571 - 1mop_t H 174 0.866 3.477 1.704 - 1mop_t H 175 1.701 3.079 1.540 - 1mop_t H 176 1.685 2.932 1.336 - 1mop_t C 177 2.456 1.100 0.738 - 1mop_t O 178 2.499 1.216 0.809 - 1mop_t H 179 2.510 1.090 0.643 - 1mop_t H 180 2.350 1.113 0.714 - 1mop_t H 181 2.466 1.010 0.799 - 1mop_t C 182 1.267 3.760 1.253 - 1mop_t C 183 1.212 3.625 1.204 - 1mop_t C 184 1.178 3.639 1.055 - 1mop_t C 185 1.322 3.522 1.224 - 1mop_t O 186 1.098 3.601 1.290 - 1mop_t C 187 1.016 3.492 1.270 - 1mop_t O 188 0.998 3.417 1.172 - 1mop_t H 189 1.358 3.789 1.198 - 1mop_t H 190 1.193 3.840 1.242 - 1mop_t H 191 1.292 3.755 1.359 - 1mop_t H 192 1.092 3.706 1.040 - 1mop_t H 193 1.154 3.543 1.009 - 1mop_t H 194 1.263 3.679 0.999 - 1mop_t H 195 1.351 3.519 1.329 - 1mop_t H 196 1.288 3.422 1.195 - 1mop_t H 197 1.412 3.546 1.166 - 2MOL1 C 198 4.357 0.327 2.663 - 2MOL1 Cl 199 4.363 0.363 2.836 - 2MOL1 H 200 4.328 0.417 2.609 - 2MOL1 H 201 4.456 0.294 2.630 - 2MOL1 H 202 4.284 0.248 2.645 - 2MOL1 C 203 1.670 2.467 4.365 - 2MOL1 Cl 204 1.637 2.612 4.269 - 2MOL1 H 205 1.613 2.472 4.457 - 2MOL1 H 206 1.641 2.379 4.307 - 2MOL1 H 207 1.777 2.463 4.387 - 2MOL1 C 208 1.770 2.271 0.977 - 2MOL1 Cl 209 1.935 2.309 1.029 - 2MOL1 H 210 1.762 2.287 0.870 - 2MOL1 H 211 1.748 2.168 1.002 - 2MOL1 H 212 1.701 2.338 1.030 - 2MOL1 C 213 2.636 0.657 3.813 - 2MOL1 Cl 214 2.490 0.559 3.799 - 2MOL1 H 215 2.717 0.609 3.758 - 2MOL1 H 216 2.616 0.756 3.772 - 2MOL1 H 217 2.663 0.665 3.919 - 2MOL1 C 218 2.349 1.711 2.875 - 2MOL1 Cl 219 2.269 1.576 2.793 - 2MOL1 H 220 2.346 1.694 2.983 - 2MOL1 H 221 2.452 1.717 2.841 - 2MOL1 H 222 2.296 1.803 2.850 - 2MOL1 C 223 5.068 1.274 0.534 - 2MOL1 Cl 224 4.943 1.180 0.614 - 2MOL1 H 225 5.156 1.279 0.598 - 2MOL1 H 226 5.094 1.226 0.439 - 2MOL1 H 227 5.030 1.375 0.515 - 2MOL1 C 228 2.891 0.712 2.450 - 2MOL1 Cl 229 2.896 0.653 2.616 - 2MOL1 H 230 2.883 0.628 2.382 - 2MOL1 H 231 2.805 0.778 2.438 - 2MOL1 H 232 2.983 0.767 2.429 - 2MOL1 C 233 3.734 4.016 4.813 - 2MOL1 Cl 234 3.797 4.180 4.829 - 2MOL1 H 235 3.626 4.017 4.831 - 2MOL1 H 236 3.754 3.980 4.712 - 2MOL1 H 237 3.783 3.951 4.886 - 2MOL1 C 238 0.746 4.153 3.477 - 2MOL1 Cl 239 0.797 4.303 3.556 - 2MOL1 H 240 0.792 4.148 3.378 - 2MOL1 H 241 0.778 4.068 3.537 - 2MOL1 H 242 0.638 4.153 3.467 - 2MOL1 C 243 3.915 1.309 2.582 - 2MOL1 Cl 244 3.919 1.390 2.425 - 2MOL1 H 245 4.016 1.306 2.623 - 2MOL1 H 246 3.849 1.364 2.649 - 2MOL1 H 247 3.878 1.207 2.568 - 2MOL1 C 248 4.916 3.083 4.478 - 2MOL1 Cl 249 5.040 3.038 4.595 - 2MOL1 H 250 4.888 2.995 4.420 - 2MOL1 H 251 4.828 3.122 4.531 - 2MOL1 H 252 4.956 3.160 4.411 - 2MOL1 C 253 0.543 2.838 1.433 - 2MOL1 Cl 254 0.544 2.707 1.551 - 2MOL1 H 255 0.441 2.854 1.397 - 2MOL1 H 256 0.580 2.930 1.481 - 2MOL1 H 257 0.608 2.812 1.349 - 2MOL1 C 258 1.453 2.036 2.427 - 2MOL1 Cl 259 1.459 1.861 2.447 - 2MOL1 H 260 1.379 2.061 2.351 - 2MOL1 H 261 1.426 2.082 2.522 - 2MOL1 H 262 1.552 2.072 2.395 - 2MOL1 C 263 4.308 4.438 0.723 - 2MOL1 Cl 264 4.270 4.524 0.573 - 2MOL1 H 265 4.334 4.335 0.699 - 2MOL1 H 266 4.392 4.487 0.772 - 2MOL1 H 267 4.221 4.440 0.788 - 2MOL1 C 268 2.704 5.230 3.799 - 2MOL1 Cl 269 2.569 5.323 3.866 - 2MOL1 H 270 2.794 5.250 3.858 - 2MOL1 H 271 2.679 5.123 3.804 - 2MOL1 H 272 2.719 5.260 3.695 - 2MOL1 C 273 2.943 1.891 3.139 - 2MOL1 Cl 274 2.796 1.906 3.041 - 2MOL1 H 275 2.969 1.786 3.147 - 2MOL1 H 276 3.024 1.946 3.091 - 2MOL1 H 277 2.924 1.933 3.238 - 2MOL1 C 278 0.673 3.116 5.031 - 2MOL1 Cl 279 0.511 3.072 4.974 - 2MOL1 H 280 0.743 3.038 5.000 - 2MOL1 H 281 0.701 3.212 4.987 - 2MOL1 H 282 0.671 3.123 5.140 - 2MOL1 C 283 4.602 3.546 2.133 - 2MOL1 Cl 284 4.623 3.574 2.307 - 2MOL1 H 285 4.498 3.519 2.114 - 2MOL1 H 286 4.627 3.638 2.079 - 2MOL1 H 287 4.668 3.465 2.102 - 2MOL1 C 288 2.103 1.110 3.535 - 2MOL1 Cl 289 2.267 1.171 3.512 - 2MOL1 H 290 2.046 1.182 3.593 - 2MOL1 H 291 2.056 1.096 3.437 - 2MOL1 H 292 2.107 1.014 3.588 - 2MOL1 C 293 1.374 1.985 2.779 - 2MOL1 Cl 294 1.202 1.954 2.750 - 2MOL1 H 295 1.433 1.921 2.713 - 2MOL1 H 296 1.395 2.090 2.758 - 2MOL1 H 297 1.397 1.962 2.883 - 2MOL1 C 298 3.131 4.746 4.885 - 2MOL1 Cl 299 3.203 4.891 4.815 - 2MOL1 H 300 3.078 4.691 4.807 - 2MOL1 H 301 3.211 4.683 4.926 - 2MOL1 H 302 3.062 4.774 4.964 - 2MOL1 C 303 2.718 2.480 2.009 - 2MOL1 Cl 304 2.557 2.408 2.002 - 2MOL1 H 305 2.788 2.414 1.957 - 2MOL1 H 306 2.716 2.577 1.960 - 2MOL1 H 307 2.748 2.491 2.113 - 2MOL1 C 308 2.726 2.022 5.091 - 2MOL1 Cl 309 2.880 2.102 5.122 - 2MOL1 H 310 2.647 2.097 5.083 - 2MOL1 H 311 2.733 1.966 4.997 - 2MOL1 H 312 2.704 1.954 5.174 - 2MOL1 C 313 4.920 0.207 1.285 - 2MOL1 Cl 314 4.997 0.361 1.325 - 2MOL1 H 315 4.984 0.151 1.216 - 2MOL1 H 316 4.904 0.150 1.376 - 2MOL1 H 317 4.824 0.227 1.237 - 2MOL1 C 318 3.047 0.810 1.271 - 2MOL1 Cl 319 3.081 0.959 1.182 - 2MOL1 H 320 2.970 0.830 1.347 - 2MOL1 H 321 3.010 0.734 1.201 - 2MOL1 H 322 3.138 0.775 1.320 - 2MOL1 C 323 3.970 3.281 1.868 - 2MOL1 Cl 324 3.852 3.389 1.793 - 2MOL1 H 325 3.918 3.194 1.907 - 2MOL1 H 326 4.043 3.251 1.793 - 2MOL1 H 327 4.020 3.334 1.950 - 2MOL1 C 328 1.130 0.859 3.671 - 2MOL1 Cl 329 0.975 0.822 3.747 - 2MOL1 H 330 1.208 0.860 3.748 - 2MOL1 H 331 1.153 0.782 3.597 - 2MOL1 H 332 1.124 0.956 3.623 - 2MOL1 C 333 0.659 5.180 4.123 - 2MOL1 Cl 334 0.644 5.321 4.228 - 2MOL1 H 335 0.624 5.091 4.177 - 2MOL1 H 336 0.597 5.195 4.034 - 2MOL1 H 337 0.763 5.168 4.094 - 2MOL1 C 338 2.831 3.684 3.486 - 2MOL1 Cl 339 2.951 3.770 3.389 - 2MOL1 H 340 2.859 3.691 3.591 - 2MOL1 H 341 2.733 3.729 3.471 - 2MOL1 H 342 2.829 3.579 3.455 - 2MOL1 C 343 0.348 0.867 2.410 - 2MOL1 Cl 344 0.393 1.022 2.338 - 2MOL1 H 345 0.371 0.787 2.340 - 2MOL1 H 346 0.404 0.853 2.502 - 2MOL1 H 347 0.241 0.868 2.431 - 2MOL1 C 348 4.973 1.976 2.129 - 2MOL1 Cl 349 5.133 2.015 2.066 - 2MOL1 H 350 4.932 1.891 2.073 - 2MOL1 H 351 4.981 1.951 2.235 - 2MOL1 H 352 4.907 2.063 2.117 - 2MOL1 C 353 1.250 3.565 2.279 - 2MOL1 Cl 354 1.081 3.604 2.243 - 2MOL1 H 355 1.312 3.653 2.259 - 2MOL1 H 356 1.258 3.538 2.385 - 2MOL1 H 357 1.281 3.482 2.217 - 2MOL1 C 358 3.931 1.378 2.032 - 2MOL1 Cl 359 3.997 1.511 1.935 - 2MOL1 H 360 3.901 1.297 1.965 - 2MOL1 H 361 4.007 1.343 2.101 - 2MOL1 H 362 3.844 1.415 2.087 - 2MOL1 C 363 0.817 2.215 2.117 - 2MOL1 Cl 364 0.691 2.267 2.229 - 2MOL1 H 365 0.874 2.134 2.163 - 2MOL1 H 366 0.771 2.180 2.024 - 2MOL1 H 367 0.883 2.300 2.096 - 2MOL1 C 368 2.140 3.836 1.744 - 2MOL1 Cl 369 2.018 3.710 1.761 - 2MOL1 H 370 2.120 3.894 1.654 - 2MOL1 H 371 2.137 3.901 1.832 - 2MOL1 H 372 2.239 3.789 1.736 - 2MOL1 C 373 1.022 4.548 1.146 - 2MOL1 Cl 374 0.966 4.713 1.172 - 2MOL1 H 375 1.014 4.524 1.040 - 2MOL1 H 376 1.126 4.540 1.178 - 2MOL1 H 377 0.960 4.479 1.204 - 2MOL1 C 378 0.245 1.285 4.822 - 2MOL1 Cl 379 0.213 1.309 4.994 - 2MOL1 H 380 0.275 1.182 4.805 - 2MOL1 H 381 0.154 1.306 4.765 - 2MOL1 H 382 0.324 1.353 4.791 - 2MOL1 C 383 1.308 3.897 4.807 - 2MOL1 Cl 384 1.414 3.885 4.666 - 2MOL1 H 385 1.322 3.994 4.854 - 2MOL1 H 386 1.205 3.885 4.776 - 2MOL1 H 387 1.335 3.817 4.878 - 2MOL1 C 388 0.299 0.745 4.871 - 2MOL1 Cl 389 0.282 0.595 4.780 - 2MOL1 H 390 0.349 0.724 4.966 - 2MOL1 H 391 0.357 0.817 4.813 - 2MOL1 H 392 0.199 0.786 4.891 - 2MOL1 C 393 1.059 4.320 2.263 - 2MOL1 Cl 394 1.102 4.439 2.139 - 2MOL1 H 395 1.111 4.226 2.241 - 2MOL1 H 396 1.090 4.357 2.360 - 2MOL1 H 397 0.951 4.304 2.261 - 2MOL1 C 398 3.695 4.127 0.170 - 2MOL1 Cl 399 3.658 4.098 -0.000 - 2MOL1 H 400 3.654 4.224 0.199 - 2MOL1 H 401 3.650 4.048 0.231 - 2MOL1 H 402 3.804 4.127 0.183 - 2MOL1 C 403 1.547 1.499 1.334 - 2MOL1 Cl 404 1.402 1.494 1.433 - 2MOL1 H 405 1.634 1.478 1.396 - 2MOL1 H 406 1.540 1.423 1.255 - 2MOL1 H 407 1.557 1.598 1.289 - 2MOL1 C 408 3.499 0.675 2.295 - 2MOL1 Cl 409 3.391 0.729 2.166 - 2MOL1 H 410 3.603 0.687 2.262 - 2MOL1 H 411 3.481 0.736 2.384 - 2MOL1 H 412 3.480 0.570 2.317 - 2MOL1 C 413 0.146 0.597 1.973 - 2MOL1 Cl 414 0.119 0.658 2.137 - 2MOL1 H 415 0.220 0.516 1.977 - 2MOL1 H 416 0.052 0.559 1.934 - 2MOL1 H 417 0.183 0.678 1.910 - 2MOL1 C 418 3.860 2.622 1.106 - 2MOL1 Cl 419 3.866 2.662 0.934 - 2MOL1 H 420 3.894 2.709 1.164 - 2MOL1 H 421 3.757 2.597 1.134 - 2MOL1 H 422 3.926 2.537 1.126 - 2MOL1 C 423 4.971 1.812 3.381 - 2MOL1 Cl 424 4.901 1.962 3.443 - 2MOL1 H 425 5.072 1.833 3.343 - 2MOL1 H 426 4.976 1.739 3.462 - 2MOL1 H 427 4.908 1.774 3.300 - 2MOL1 C 428 2.015 3.619 2.439 - 2MOL1 Cl 429 2.183 3.573 2.409 - 2MOL1 H 430 2.006 3.728 2.429 - 2MOL1 H 431 1.951 3.570 2.366 - 2MOL1 H 432 1.987 3.589 2.540 - 2MOL1 C 433 0.543 0.232 4.889 - 2MOL1 Cl 434 0.641 0.299 5.019 - 2MOL1 H 435 0.443 0.212 4.926 - 2MOL1 H 436 0.538 0.304 4.807 - 2MOL1 H 437 0.589 0.139 4.854 - 2MOL1 C 438 4.504 0.643 4.554 - 2MOL1 Cl 439 4.540 0.804 4.617 - 2MOL1 H 440 4.476 0.652 4.448 - 2MOL1 H 441 4.593 0.580 4.563 - 2MOL1 H 442 4.422 0.600 4.611 - 2MOL1 C 443 3.809 4.663 1.596 - 2MOL1 Cl 444 3.980 4.621 1.616 - 2MOL1 H 445 3.750 4.571 1.596 - 2MOL1 H 446 3.779 4.728 1.678 - 2MOL1 H 447 3.797 4.714 1.500 - 2MOL1 C 448 4.516 4.582 4.919 - 2MOL1 Cl 449 4.378 4.505 4.997 - 2MOL1 H 450 4.602 4.577 4.986 - 2MOL1 H 451 4.538 4.530 4.826 - 2MOL1 H 452 4.492 4.686 4.898 - 2MOL1 C 453 4.061 4.351 1.769 - 2MOL1 Cl 454 3.932 4.279 1.672 - 2MOL1 H 455 4.115 4.424 1.709 - 2MOL1 H 456 4.016 4.400 1.856 - 2MOL1 H 457 4.129 4.272 1.802 - 2MOL1 C 458 3.841 4.079 3.364 - 2MOL1 Cl 459 3.982 4.170 3.421 - 2MOL1 H 460 3.837 3.984 3.416 - 2MOL1 H 461 3.751 4.137 3.384 - 2MOL1 H 462 3.851 4.062 3.256 - 2MOL1 C 463 0.349 0.894 3.401 - 2MOL1 Cl 464 0.348 0.902 3.577 - 2MOL1 H 465 0.402 0.804 3.370 - 2MOL1 H 466 0.247 0.892 3.364 - 2MOL1 H 467 0.401 0.983 3.362 - 2MOL1 C 468 3.041 2.642 2.853 - 2MOL1 Cl 469 3.021 2.808 2.910 - 2MOL1 H 470 3.066 2.578 2.938 - 2MOL1 H 471 2.948 2.609 2.806 - 2MOL1 H 472 3.123 2.639 2.780 - 2MOL1 C 473 3.771 2.431 2.433 - 2MOL1 Cl 474 3.945 2.411 2.407 - 2MOL1 H 475 3.752 2.443 2.540 - 2MOL1 H 476 3.737 2.520 2.379 - 2MOL1 H 477 3.719 2.343 2.395 - 2MOL1 C 478 5.057 0.691 2.424 - 2MOL1 Cl 479 4.903 0.647 2.349 - 2MOL1 H 480 5.057 0.798 2.446 - 2MOL1 H 481 5.070 0.634 2.516 - 2MOL1 H 482 5.138 0.668 2.354 - 2MOL1 C 483 0.361 0.150 3.062 - 2MOL1 Cl 484 0.397 0.166 3.234 - 2MOL1 H 485 0.261 0.189 3.042 - 2MOL1 H 486 0.435 0.207 3.004 - 2MOL1 H 487 0.366 0.045 3.034 - 2MOL1 C 488 5.212 3.715 1.341 - 2MOL1 Cl 489 5.224 3.873 1.263 - 2MOL1 H 490 5.281 3.646 1.293 - 2MOL1 H 491 5.237 3.725 1.447 - 2MOL1 H 492 5.110 3.677 1.330 - 2MOL1 C 493 1.682 3.356 0.801 - 2MOL1 Cl 494 1.511 3.315 0.818 - 2MOL1 H 495 1.708 3.355 0.695 - 2MOL1 H 496 1.699 3.455 0.843 - 2MOL1 H 497 1.742 3.282 0.855 - 2MOL1 C 498 4.891 0.074 2.163 - 2MOL1 Cl 499 4.853 0.245 2.136 - 2MOL1 H 500 4.874 0.051 2.269 - 2MOL1 H 501 4.826 0.013 2.101 - 2MOL1 H 502 4.995 0.057 2.138 - 2MOL1 C 503 2.758 4.467 4.222 - 2MOL1 Cl 504 2.733 4.304 4.158 - 2MOL1 H 505 2.809 4.528 4.147 - 2MOL1 H 506 2.661 4.511 4.246 - 2MOL1 H 507 2.819 4.461 4.312 - 2MOL1 C 508 4.556 1.814 0.241 - 2MOL1 Cl 509 4.605 1.674 0.145 - 2MOL1 H 510 4.465 1.856 0.198 - 2MOL1 H 511 4.537 1.782 0.343 - 2MOL1 H 512 4.636 1.888 0.239 - 2MOL1 C 513 2.897 4.707 4.510 - 2MOL1 Cl 514 2.931 4.796 4.361 - 2MOL1 H 515 2.837 4.769 4.576 - 2MOL1 H 516 2.842 4.616 4.485 - 2MOL1 H 517 2.992 4.681 4.558 - 2MOL1 C 518 3.804 4.203 2.033 - 2MOL1 Cl 519 3.700 4.342 2.000 - 2MOL1 H 520 3.806 4.139 1.945 - 2MOL1 H 521 3.905 4.239 2.055 - 2MOL1 H 522 3.764 4.148 2.118 - 2MOL1 C 523 0.947 0.227 3.476 - 2MOL1 Cl 524 0.931 0.366 3.584 - 2MOL1 H 525 0.902 0.139 3.523 - 2MOL1 H 526 0.895 0.248 3.382 - 2MOL1 H 527 1.053 0.208 3.456 - 2MOL1 C 528 0.948 1.334 2.619 - 2MOL1 Cl 529 0.869 1.186 2.565 - 2MOL1 H 530 0.981 1.391 2.531 - 2MOL1 H 531 0.878 1.393 2.678 - 2MOL1 H 532 1.035 1.308 2.680 - 2MOL1 C 533 1.126 0.802 2.358 - 2MOL1 Cl 534 1.293 0.860 2.364 - 2MOL1 H 535 1.077 0.826 2.452 - 2MOL1 H 536 1.074 0.851 2.275 - 2MOL1 H 537 1.127 0.694 2.343 - 2MOL1 C 538 2.859 1.134 3.943 - 2MOL1 Cl 539 2.985 1.075 4.052 - 2MOL1 H 540 2.853 1.243 3.951 - 2MOL1 H 541 2.883 1.105 3.841 - 2MOL1 H 542 2.763 1.090 3.973 - 2MOL1 C 543 4.638 5.145 1.267 - 2MOL1 Cl 544 4.703 5.005 1.182 - 2MOL1 H 545 4.557 5.188 1.209 - 2MOL1 H 546 4.601 5.114 1.365 - 2MOL1 H 547 4.718 5.219 1.279 - 2MOL1 C 548 0.502 4.444 0.303 - 2MOL1 Cl 549 0.512 4.270 0.329 - 2MOL1 H 550 0.528 4.496 0.395 - 2MOL1 H 551 0.571 4.472 0.223 - 2MOL1 H 552 0.400 4.470 0.274 - 2MOL1 C 553 2.418 3.431 2.262 - 2MOL1 Cl 554 2.441 3.260 2.222 - 2MOL1 H 555 2.377 3.483 2.175 - 2MOL1 H 556 2.350 3.439 2.347 - 2MOL1 H 557 2.515 3.475 2.288 - 2MOL1 C 558 0.327 3.163 1.115 - 2MOL1 Cl 559 0.349 2.990 1.140 - 2MOL1 H 560 0.367 3.217 1.201 - 2MOL1 H 561 0.380 3.194 1.024 - 2MOL1 H 562 0.220 3.185 1.104 - 2MOL1 C 563 3.383 3.646 1.018 - 2MOL1 Cl 564 3.334 3.512 1.123 - 2MOL1 H 565 3.391 3.737 1.078 - 2MOL1 H 566 3.480 3.623 0.974 - 2MOL1 H 567 3.309 3.660 0.940 - 2MOL1 C 568 3.209 2.991 4.973 - 2MOL1 Cl 569 3.147 2.972 4.809 - 2MOL1 H 570 3.178 3.088 5.012 - 2MOL1 H 571 3.168 2.912 5.036 - 2MOL1 H 572 3.318 2.985 4.971 - 2MOL1 C 573 1.062 1.295 1.899 - 2MOL1 Cl 574 0.935 1.222 1.997 - 2MOL1 H 575 1.157 1.290 1.953 - 2MOL1 H 576 1.070 1.241 1.804 - 2MOL1 H 577 1.037 1.399 1.879 - 2MOL1 C 578 1.977 2.659 4.766 - 2MOL1 Cl 579 1.819 2.590 4.803 - 2MOL1 H 580 2.030 2.679 4.859 - 2MOL1 H 581 2.034 2.588 4.705 - 2MOL1 H 582 1.964 2.753 4.711 - 2MOL1 C 583 2.297 4.093 4.199 - 2MOL1 Cl 584 2.227 4.058 4.357 - 2MOL1 H 585 2.383 4.027 4.183 - 2MOL1 H 586 2.222 4.075 4.122 - 2MOL1 H 587 2.330 4.197 4.197 - 2MOL1 C 588 0.757 0.342 0.115 - 2MOL1 Cl 589 0.789 0.196 0.211 - 2MOL1 H 590 0.831 0.418 0.141 - 2MOL1 H 591 0.764 0.317 0.009 - 2MOL1 H 592 0.657 0.379 0.139 - 2MOL1 C 593 1.127 0.651 2.952 - 2MOL1 Cl 594 1.168 0.482 2.981 - 2MOL1 H 595 1.158 0.710 3.038 - 2MOL1 H 596 1.179 0.686 2.862 - 2MOL1 H 597 1.019 0.660 2.938 - 2MOL1 C 598 4.524 3.240 3.250 - 2MOL1 Cl 599 4.522 3.128 3.386 - 2MOL1 H 600 4.491 3.339 3.284 - 2MOL1 H 601 4.626 3.247 3.210 - 2MOL1 H 602 4.456 3.203 3.172 - 2MOL1 C 603 3.216 4.835 5.218 - 2MOL1 Cl 604 3.382 4.859 5.275 - 2MOL1 H 605 3.167 4.932 5.209 - 2MOL1 H 606 3.219 4.784 5.122 - 2MOL1 H 607 3.162 4.773 5.291 - 2MOL1 C 608 1.850 0.153 3.634 - 2MOL1 Cl 609 1.819 0.039 3.502 - 2MOL1 H 610 1.802 0.248 3.611 - 2MOL1 H 611 1.810 0.111 3.727 - 2MOL1 H 612 1.958 0.167 3.643 - 2MOL1 C 613 0.953 0.767 4.104 - 2MOL1 Cl 614 0.931 0.914 4.009 - 2MOL1 H 615 0.865 0.752 4.167 - 2MOL1 H 616 0.965 0.682 4.036 - 2MOL1 H 617 1.042 0.777 4.166 - 2MOL1 C 618 2.052 5.155 2.402 - 2MOL1 Cl 619 1.878 5.187 2.400 - 2MOL1 H 620 2.095 5.202 2.490 - 2MOL1 H 621 2.068 5.047 2.405 - 2MOL1 H 622 2.096 5.197 2.311 - 2MOL1 C 623 1.258 1.299 2.399 - 2MOL1 Cl 624 1.250 1.170 2.279 - 2MOL1 H 625 1.252 1.396 2.348 - 2MOL1 H 626 1.174 1.289 2.469 - 2MOL1 H 627 1.352 1.292 2.454 - 2MOL1 C 628 1.600 1.616 0.155 - 2MOL1 Cl 629 1.618 1.790 0.130 - 2MOL1 H 630 1.513 1.581 0.099 - 2MOL1 H 631 1.690 1.566 0.119 - 2MOL1 H 632 1.586 1.597 0.262 - 2MOL1 C 633 4.240 3.123 2.483 - 2MOL1 Cl 634 4.294 2.989 2.380 - 2MOL1 H 635 4.327 3.181 2.514 - 2MOL1 H 636 4.171 3.186 2.426 - 2MOL1 H 637 4.189 3.082 2.571 - 2MOL1 C 638 2.908 4.897 1.370 - 2MOL1 Cl 639 2.800 4.771 1.429 - 2MOL1 H 640 2.942 4.957 1.455 - 2MOL1 H 641 2.993 4.851 1.320 - 2MOL1 H 642 2.854 4.961 1.300 - 2MOL1 C 643 4.338 2.470 3.335 - 2MOL1 Cl 644 4.382 2.327 3.430 - 2MOL1 H 645 4.286 2.437 3.245 - 2MOL1 H 646 4.273 2.534 3.394 - 2MOL1 H 647 4.429 2.524 3.307 - 2MOL1 C 648 4.338 0.777 3.705 - 2MOL1 Cl 649 4.298 0.623 3.627 - 2MOL1 H 650 4.265 0.797 3.783 - 2MOL1 H 651 4.438 0.769 3.749 - 2MOL1 H 652 4.336 0.856 3.630 - 2MOL1 C 653 4.216 0.953 3.319 - 2MOL1 Cl 654 4.339 1.035 3.221 - 2MOL1 H 655 4.172 0.872 3.260 - 2MOL1 H 656 4.263 0.913 3.409 - 2MOL1 H 657 4.139 1.025 3.346 - 2MOL1 C 658 2.075 0.236 3.312 - 2MOL1 Cl 659 2.126 0.301 3.469 - 2MOL1 H 660 1.977 0.191 3.323 - 2MOL1 H 661 2.071 0.318 3.240 - 2MOL1 H 662 2.148 0.161 3.279 - 2MOL1 C 663 0.503 4.501 3.687 - 2MOL1 Cl 664 0.494 4.347 3.602 - 2MOL1 H 665 0.569 4.569 3.632 - 2MOL1 H 666 0.403 4.544 3.694 - 2MOL1 H 667 0.543 4.484 3.788 - 2MOL1 C 668 0.263 1.949 4.830 - 2MOL1 Cl 669 0.351 1.802 4.874 - 2MOL1 H 670 0.194 1.975 4.910 - 2MOL1 H 671 0.335 2.030 4.815 - 2MOL1 H 672 0.208 1.931 4.738 - 2MOL1 C 673 1.083 5.089 5.190 - 2MOL1 Cl 674 1.163 5.217 5.098 - 2MOL1 H 675 1.070 5.002 5.126 - 2MOL1 H 676 1.145 5.063 5.277 - 2MOL1 H 677 0.985 5.125 5.224 - 2MOL1 C 678 0.725 2.211 1.219 - 2MOL1 Cl 679 0.771 2.349 1.119 - 2MOL1 H 680 0.704 2.125 1.155 - 2MOL1 H 681 0.807 2.187 1.287 - 2MOL1 H 682 0.636 2.236 1.277 - 2MOL1 C 683 4.849 1.690 2.303 - 2MOL1 Cl 684 4.799 1.818 2.413 - 2MOL1 H 685 4.891 1.607 2.361 - 2MOL1 H 686 4.761 1.655 2.247 - 2MOL1 H 687 4.924 1.729 2.234 - 2MOL1 C 688 2.931 1.333 2.605 - 2MOL1 Cl 689 2.837 1.247 2.484 - 2MOL1 H 690 3.016 1.271 2.636 - 2MOL1 H 691 2.968 1.427 2.562 - 2MOL1 H 692 2.868 1.355 2.691 - 2MOL1 C 693 3.165 0.572 2.664 - 2MOL1 Cl 694 3.159 0.465 2.523 - 2MOL1 H 695 3.154 0.675 2.630 - 2MOL1 H 696 3.083 0.546 2.731 - 2MOL1 H 697 3.261 0.559 2.714 - 2MOL1 C 698 2.344 4.627 1.174 - 2MOL1 Cl 699 2.300 4.565 1.014 - 2MOL1 H 700 2.346 4.736 1.171 - 2MOL1 H 701 2.270 4.593 1.247 - 2MOL1 H 702 2.443 4.589 1.202 - 2MOL1 C 703 0.546 3.442 4.097 - 2MOL1 Cl 704 0.384 3.430 4.029 - 2MOL1 H 705 0.609 3.501 4.029 - 2MOL1 H 706 0.541 3.490 4.195 - 2MOL1 H 707 0.588 3.341 4.107 - 2MOL1 C 708 2.514 0.098 1.736 - 2MOL1 Cl 709 2.367 0.001 1.721 - 2MOL1 H 710 2.554 0.119 1.637 - 2MOL1 H 711 2.490 0.192 1.787 - 2MOL1 H 712 2.588 0.042 1.795 - 2MOL1 C 713 2.511 4.963 3.675 - 2MOL1 Cl 714 2.686 4.937 3.686 - 2MOL1 H 715 2.462 4.908 3.756 - 2MOL1 H 716 2.490 5.070 3.685 - 2MOL1 H 717 2.476 4.927 3.579 - 2MOL1 C 718 3.665 3.640 4.817 - 2MOL1 Cl 719 3.750 3.739 4.936 - 2MOL1 H 720 3.592 3.576 4.868 - 2MOL1 H 721 3.614 3.705 4.746 - 2MOL1 H 722 3.738 3.577 4.764 - 2MOL1 C 723 1.725 0.244 4.870 - 2MOL1 Cl 724 1.789 0.111 4.773 - 2MOL1 H 725 1.726 0.336 4.811 - 2MOL1 H 726 1.623 0.221 4.901 - 2MOL1 H 727 1.788 0.257 4.959 - 2MOL1 C 728 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2.410 1.554 1.947 - 2MOL1 H 760 2.269 1.383 1.865 - 2MOL1 H 761 2.339 1.482 1.733 - 2MOL1 H 762 2.439 1.359 1.816 - 2MOL1 C 763 1.215 0.114 3.764 - 2MOL1 Cl 764 1.231 0.272 3.687 - 2MOL1 H 765 1.216 0.127 3.872 - 2MOL1 H 766 1.121 0.069 3.733 - 2MOL1 H 767 1.299 0.051 3.733 - 2MOL1 C 768 4.298 3.789 2.794 - 2MOL1 Cl 769 4.453 3.820 2.872 - 2MOL1 H 770 4.313 3.718 2.713 - 2MOL1 H 771 4.229 3.748 2.867 - 2MOL1 H 772 4.259 3.883 2.754 - 2MOL1 C 773 4.448 1.259 4.065 - 2MOL1 Cl 774 4.357 1.396 4.001 - 2MOL1 H 775 4.378 1.184 4.102 - 2MOL1 H 776 4.508 1.215 3.985 - 2MOL1 H 777 4.513 1.293 4.146 - 2MOL1 C 778 3.780 2.094 2.639 - 2MOL1 Cl 779 3.840 2.026 2.791 - 2MOL1 H 780 3.712 2.177 2.662 - 2MOL1 H 781 3.865 2.130 2.580 - 2MOL1 H 782 3.726 2.016 2.584 - 2MOL1 C 783 4.945 4.023 3.348 - 2MOL1 Cl 784 5.121 4.015 3.334 - 2MOL1 H 785 4.904 3.922 3.338 - 2MOL1 H 786 4.919 4.063 3.446 - 2MOL1 H 787 4.906 4.087 3.269 - 2MOL1 C 788 0.513 1.807 0.568 - 2MOL1 Cl 789 0.587 1.966 0.580 - 2MOL1 H 790 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2.001 1.924 3.610 - 2MOL1 C 853 2.643 3.587 3.807 - 2MOL1 Cl 854 2.802 3.562 3.881 - 2MOL1 H 855 2.571 3.615 3.885 - 2MOL1 H 856 2.650 3.667 3.733 - 2MOL1 H 857 2.611 3.494 3.759 - 2MOL1 C 858 0.861 1.380 3.718 - 2MOL1 Cl 859 0.735 1.331 3.605 - 2MOL1 H 860 0.855 1.318 3.808 - 2MOL1 H 861 0.959 1.366 3.670 - 2MOL1 H 862 0.847 1.485 3.744 - 2MOL1 C 863 0.769 4.420 1.920 - 2MOL1 Cl 864 0.693 4.567 1.982 - 2MOL1 H 865 0.700 4.336 1.935 - 2MOL1 H 866 0.789 4.433 1.813 - 2MOL1 H 867 0.862 4.402 1.973 - 2MOL1 C 868 3.737 4.155 2.584 - 2MOL1 Cl 869 3.857 4.242 2.679 - 2MOL1 H 870 3.655 4.125 2.649 - 2MOL1 H 871 3.700 4.221 2.505 - 2MOL1 H 872 3.784 4.067 2.539 - 2MOL1 C 873 0.676 2.544 3.618 - 2MOL1 Cl 874 0.502 2.573 3.617 - 2MOL1 H 875 0.694 2.436 3.617 - 2MOL1 H 876 0.720 2.590 3.529 - 2MOL1 H 877 0.720 2.588 3.708 - 2MOL1 C 878 1.792 3.888 1.711 - 2MOL1 Cl 879 1.799 3.722 1.651 - 2MOL1 H 880 1.872 3.903 1.784 - 2MOL1 H 881 1.805 3.958 1.628 - 2MOL1 H 882 1.696 3.905 1.759 - 2MOL1 C 883 1.617 1.644 2.592 - 2MOL1 Cl 884 1.576 1.594 2.756 - 2MOL1 H 885 1.680 1.733 2.597 - 2MOL1 H 886 1.671 1.563 2.542 - 2MOL1 H 887 1.525 1.667 2.537 - 2MOL1 C 888 3.954 0.134 4.060 - 2MOL1 Cl 889 4.066 0.050 3.951 - 2MOL1 H 890 3.864 0.161 4.004 - 2MOL1 H 891 3.928 0.068 4.142 - 2MOL1 H 892 4.003 0.224 4.098 - 2MOL1 C 893 0.145 4.567 4.602 - 2MOL1 Cl 894 0.099 4.441 4.718 - 2MOL1 H 895 0.232 4.621 4.640 - 2MOL1 H 896 0.169 4.520 4.507 - 2MOL1 H 897 0.061 4.636 4.590 - 2MOL1 C 898 1.128 1.695 0.734 - 2MOL1 Cl 899 1.104 1.662 0.906 - 2MOL1 H 900 1.033 1.728 0.691 - 2MOL1 H 901 1.204 1.773 0.723 - 2MOL1 H 902 1.161 1.603 0.685 - 2MOL1 C 903 2.696 2.783 0.314 - 2MOL1 Cl 904 2.565 2.676 0.363 - 2MOL1 H 905 2.726 2.758 0.212 - 2MOL1 H 906 2.662 2.886 0.319 - 2MOL1 H 907 2.781 2.769 0.382 - 2MOL1 C 908 3.617 1.431 3.489 - 2MOL1 Cl 909 3.684 1.334 3.620 - 2MOL1 H 910 3.599 1.366 3.403 - 2MOL1 H 911 3.524 1.476 3.522 - 2MOL1 H 912 3.689 1.509 3.462 - 2MOL1 C 913 3.498 0.321 1.942 - 2MOL1 Cl 914 3.648 0.231 1.963 - 2MOL1 H 915 3.493 0.358 1.839 - 2MOL1 H 916 3.413 0.255 1.962 - 2MOL1 H 917 3.497 0.405 2.011 - 2MOL1 C 918 4.151 2.682 1.517 - 2MOL1 Cl 919 4.058 2.648 1.371 - 2MOL1 H 920 4.237 2.745 1.491 - 2MOL1 H 921 4.088 2.734 1.589 - 2MOL1 H 922 4.187 2.588 1.559 - 2MOL1 C 923 2.974 4.257 2.652 - 2MOL1 Cl 924 3.129 4.188 2.601 - 2MOL1 H 925 2.921 4.184 2.714 - 2MOL1 H 926 2.992 4.348 2.709 - 2MOL1 H 927 2.915 4.280 2.563 - 2MOL1 C 928 4.466 1.090 2.766 - 2MOL1 Cl 929 4.429 1.238 2.853 - 2MOL1 H 930 4.466 1.006 2.836 - 2MOL1 H 931 4.390 1.074 2.689 - 2MOL1 H 932 4.564 1.099 2.719 - 2MOL1 C 933 1.042 2.118 4.923 - 2MOL1 Cl 934 0.904 2.228 4.910 - 2MOL1 H 935 1.100 2.122 4.830 - 2MOL1 H 936 1.104 2.149 5.007 - 2MOL1 H 937 1.005 2.016 4.939 - 2MOL1 C 938 2.417 4.594 4.609 - 2MOL1 Cl 939 2.441 4.420 4.632 - 2MOL1 H 940 2.447 4.646 4.701 - 2MOL1 H 941 2.478 4.628 4.525 - 2MOL1 H 942 2.311 4.613 4.589 - 2MOL1 C 943 2.318 5.111 5.090 - 2MOL1 Cl 944 2.204 4.993 5.024 - 2MOL1 H 945 2.396 5.058 5.145 - 2MOL1 H 946 2.362 5.168 5.008 - 2MOL1 H 947 2.265 5.179 5.158 - 2MOL1 C 948 2.019 1.280 3.007 - 2MOL1 Cl 949 2.128 1.192 2.900 - 2MOL1 H 950 2.068 1.294 3.104 - 2MOL1 H 951 1.997 1.378 2.963 - 2MOL1 H 952 1.927 1.223 3.020 - 2MOL1 C 953 1.922 2.215 5.180 - 2MOL1 Cl 954 1.970 2.167 5.017 - 2MOL1 H 955 1.928 2.128 5.246 - 2MOL1 H 956 1.989 2.293 5.216 - 2MOL1 H 957 1.819 2.252 5.178 - 2MOL1 C 958 2.289 1.798 1.758 - 2MOL1 Cl 959 2.238 1.663 1.656 - 2MOL1 H 960 2.284 1.891 1.700 - 2MOL1 H 961 2.222 1.805 1.844 - 2MOL1 H 962 2.391 1.781 1.791 - 2MOL1 C 963 2.712 2.619 0.869 - 2MOL1 Cl 964 2.813 2.758 0.827 - 2MOL1 H 965 2.766 2.527 0.845 - 2MOL1 H 966 2.689 2.622 0.976 - 2MOL1 H 967 2.619 2.623 0.811 - 2MOL1 C 968 3.066 1.856 1.998 - 2MOL1 Cl 969 3.018 2.024 2.020 - 2MOL1 H 970 3.173 1.852 1.973 - 2MOL1 H 971 3.047 1.800 2.090 - 2MOL1 H 972 3.008 1.813 1.916 - 2MOL1 C 973 4.726 4.530 2.738 - 2MOL1 Cl 974 4.564 4.461 2.752 - 2MOL1 H 975 4.777 4.484 2.654 - 2MOL1 H 976 4.717 4.638 2.722 - 2MOL1 H 977 4.781 4.511 2.830 - 2MOL1 C 978 3.286 0.392 4.940 - 2MOL1 Cl 979 3.421 0.493 4.886 - 2MOL1 H 980 3.324 0.294 4.968 - 2MOL1 H 981 3.238 0.440 5.026 - 2MOL1 H 982 3.214 0.383 4.858 - 2MOL1 C 983 3.989 3.998 4.149 - 2MOL1 Cl 984 3.820 4.007 4.201 - 2MOL1 H 985 4.022 4.098 4.120 - 2MOL1 H 986 4.050 3.962 4.232 - 2MOL1 H 987 3.997 3.929 4.065 - 2MOL1 C 988 2.028 1.372 2.636 - 2MOL1 Cl 989 1.952 1.523 2.686 - 2MOL1 H 990 2.077 1.326 2.723 - 2MOL1 H 991 1.952 1.304 2.597 - 2MOL1 H 992 2.103 1.393 2.559 - 2MOL1 C 993 2.659 0.465 0.121 - 2MOL1 Cl 994 2.815 0.548 0.130 - 2MOL1 H 995 2.609 0.471 0.218 - 2MOL1 H 996 2.598 0.512 0.044 - 2MOL1 H 997 2.676 0.360 0.095 - 2MOL1 C 998 2.436 2.923 2.026 - 2MOL1 Cl 999 2.305 2.814 2.075 - 2MOL1 H 1000 2.472 2.977 2.114 - 2MOL1 H 1001 2.518 2.864 1.984 - 2MOL1 H 1002 2.398 2.993 1.951 - 2MOL1 C 1003 1.088 4.954 1.593 - 2MOL1 Cl 1004 0.976 4.849 1.505 - 2MOL1 H 1005 1.110 5.042 1.531 - 2MOL1 H 1006 1.042 4.985 1.687 - 2MOL1 H 1007 1.181 4.899 1.613 - 2MOL1 C 1008 4.260 2.313 4.443 - 2MOL1 Cl 1009 4.210 2.277 4.278 - 2MOL1 H 1010 4.360 2.274 4.459 - 2MOL1 H 1011 4.260 2.422 4.458 - 2MOL1 H 1012 4.190 2.267 4.513 - 2MOL1 C 1013 1.954 5.096 5.158 - 2MOL1 Cl 1014 2.044 4.998 5.274 - 2MOL1 H 1015 1.854 5.054 5.145 - 2MOL1 H 1016 1.946 5.198 5.196 - 2MOL1 H 1017 2.007 5.096 5.063 - 2MOL1 C 1018 3.453 3.916 0.603 - 2MOL1 Cl 1019 3.484 4.090 0.608 - 2MOL1 H 1020 3.359 3.895 0.656 - 2MOL1 H 1021 3.444 3.885 0.498 - 2MOL1 H 1022 3.535 3.863 0.651 - 2MOL1 C 1023 4.674 0.965 1.055 - 2MOL1 Cl 1024 4.617 1.062 1.191 - 2MOL1 H 1025 4.716 0.871 1.093 - 2MOL1 H 1026 4.591 0.944 0.988 - 2MOL1 H 1027 4.752 1.021 1.002 - 2MOL1 C 1028 4.180 1.849 1.954 - 2MOL1 Cl 1029 4.088 1.713 1.889 - 2MOL1 H 1030 4.112 1.933 1.970 - 2MOL1 H 1031 4.225 1.820 2.049 - 2MOL1 H 1032 4.258 1.877 1.883 - 2MOL1 C 1033 4.137 1.727 0.080 - 2MOL1 Cl 1034 4.190 1.712 0.248 - 2MOL1 H 1035 4.111 1.831 0.060 - 2MOL1 H 1036 4.218 1.695 0.014 - 2MOL1 H 1037 4.049 1.664 0.065 - 2MOL1 C 1038 4.012 3.242 4.840 - 2MOL1 Cl 1039 3.955 3.296 4.682 - 2MOL1 H 1040 3.929 3.194 4.893 - 2MOL1 H 1041 4.093 3.170 4.826 - 2MOL1 H 1042 4.047 3.328 4.896 - 2MOL1 C 1043 1.235 0.549 3.814 - 2MOL1 Cl 1044 1.395 0.606 3.768 - 2MOL1 H 1045 1.197 0.612 3.896 - 2MOL1 H 1046 1.168 0.556 3.728 - 2MOL1 H 1047 1.242 0.445 3.848 - 2MOL1 C 1048 3.590 0.330 1.426 - 2MOL1 Cl 1049 3.501 0.476 1.468 - 2MOL1 H 1050 3.665 0.311 1.502 - 2MOL1 H 1051 3.520 0.246 1.421 - 2MOL1 H 1052 3.638 0.344 1.329 - 2MOL1 C 1053 1.208 0.395 4.139 - 2MOL1 Cl 1054 1.309 0.263 4.079 - 2MOL1 H 1055 1.146 0.432 4.058 - 2MOL1 H 1056 1.144 0.357 4.220 - 2MOL1 H 1057 1.272 0.475 4.177 - 2MOL1 C 1058 3.142 5.252 3.645 - 2MOL1 Cl 1059 3.050 5.102 3.629 - 2MOL1 H 1060 3.086 5.322 3.707 - 2MOL1 H 1061 3.238 5.229 3.692 - 2MOL1 H 1062 3.158 5.294 3.546 - 2MOL1 C 1063 2.343 1.078 4.208 - 2MOL1 Cl 1064 2.401 1.094 4.374 - 2MOL1 H 1065 2.282 1.166 4.183 - 2MOL1 H 1066 2.429 1.072 4.140 - 2MOL1 H 1067 2.283 0.988 4.199 - 2MOL1 C 1068 3.348 0.703 0.332 - 2MOL1 Cl 1069 3.440 0.795 0.450 - 2MOL1 H 1070 3.398 0.707 0.235 - 2MOL1 H 1071 3.340 0.599 0.365 - 2MOL1 H 1072 3.248 0.746 0.323 - 2MOL1 C 1073 1.639 2.169 2.699 - 2MOL1 Cl 1074 1.692 2.059 2.572 - 2MOL1 H 1075 1.617 2.111 2.790 - 2MOL1 H 1076 1.718 2.241 2.720 - 2MOL1 H 1077 1.549 2.221 2.666 - 2MOL1 C 1078 5.017 4.025 4.708 - 2MOL1 Cl 1079 5.109 3.946 4.580 - 2MOL1 H 1080 5.079 4.031 4.798 - 2MOL1 H 1081 4.989 4.125 4.676 - 2MOL1 H 1082 4.927 3.966 4.729 - 2MOL1 C 1083 0.910 0.929 2.710 - 2MOL1 Cl 1084 0.966 1.089 2.762 - 2MOL1 H 1085 0.861 0.938 2.613 - 2MOL1 H 1086 0.996 0.862 2.702 - 2MOL1 H 1087 0.840 0.890 2.784 - 2MOL1 C 1088 4.750 0.983 3.658 - 2MOL1 Cl 1089 4.651 0.859 3.735 - 2MOL1 H 1090 4.716 0.999 3.556 - 2MOL1 H 1091 4.741 1.076 3.715 - 2MOL1 H 1092 4.855 0.950 3.658 - 2MOL1 C 1093 5.131 4.829 0.638 - 2MOL1 Cl 1094 5.203 4.965 0.550 - 2MOL1 H 1095 5.140 4.739 0.577 - 2MOL1 H 1096 5.184 4.816 0.733 - 2MOL1 H 1097 5.025 4.851 0.657 - 2MOL1 C 1098 0.679 3.384 0.382 - 2MOL1 Cl 1099 0.667 3.526 0.278 - 2MOL1 H 1100 0.728 3.303 0.327 - 2MOL1 H 1101 0.738 3.409 0.470 - 2MOL1 H 1102 0.579 3.353 0.412 - 2MOL1 C 1103 1.167 2.434 4.775 - 2MOL1 Cl 1104 1.050 2.313 4.722 - 2MOL1 H 1105 1.119 2.532 4.775 - 2MOL1 H 1106 1.202 2.410 4.875 - 2MOL1 H 1107 1.251 2.435 4.705 - 2MOL1 C 1108 1.578 4.112 0.090 - 2MOL1 Cl 1109 1.750 4.084 0.122 - 2MOL1 H 1110 1.547 4.049 0.007 - 2MOL1 H 1111 1.521 4.086 0.180 - 2MOL1 H 1112 1.563 4.217 0.065 - 2MOL1 C 1113 0.699 3.259 0.675 - 2MOL1 Cl 1114 0.851 3.259 0.586 - 2MOL1 H 1115 0.632 3.184 0.631 - 2MOL1 H 1116 0.718 3.235 0.779 - 2MOL1 H 1117 0.653 3.358 0.667 - 2MOL1 C 1118 4.265 1.635 2.599 - 2MOL1 Cl 1119 4.345 1.517 2.703 - 2MOL1 H 1120 4.264 1.732 2.650 - 2MOL1 H 1121 4.320 1.643 2.505 - 2MOL1 H 1122 4.163 1.602 2.580 - 2MOL1 C 1123 2.164 0.612 4.339 - 2MOL1 Cl 1124 2.209 0.651 4.506 - 2MOL1 H 1125 2.136 0.704 4.288 - 2MOL1 H 1126 2.250 0.566 4.289 - 2MOL1 H 1127 2.080 0.543 4.340 - 2MOL1 C 1128 0.386 0.120 2.593 - 2MOL1 Cl 1129 0.304 0.267 2.647 - 2MOL1 H 1130 0.473 0.103 2.656 - 2MOL1 H 1131 0.316 0.036 2.601 - 2MOL1 H 1132 0.417 0.133 2.489 - 2MOL1 C 1133 1.887 4.566 4.500 - 2MOL1 Cl 1134 1.761 4.485 4.593 - 2MOL1 H 1135 1.978 4.572 4.561 - 2MOL1 H 1136 1.907 4.510 4.409 - 2MOL1 H 1137 1.854 4.667 4.475 - 2MOL1 C 1138 4.313 4.612 1.520 - 2MOL1 Cl 1139 4.415 4.471 1.553 - 2MOL1 H 1140 4.286 4.611 1.414 - 2MOL1 H 1141 4.224 4.606 1.582 - 2MOL1 H 1142 4.369 4.703 1.543 - 2MOL1 C 1143 1.053 2.593 0.530 - 2MOL1 Cl 1144 0.949 2.690 0.425 - 2MOL1 H 1145 1.139 2.559 0.473 - 2MOL1 H 1146 1.086 2.655 0.614 - 2MOL1 H 1147 0.996 2.508 0.567 - 2MOL1 C 1148 1.310 0.909 4.258 - 2MOL1 Cl 1149 1.257 0.802 4.127 - 2MOL1 H 1150 1.223 0.960 4.299 - 2MOL1 H 1151 1.358 0.849 4.335 - 2MOL1 H 1152 1.381 0.982 4.218 - 2MOL1 C 1153 1.824 1.500 0.831 - 2MOL1 Cl 1154 1.866 1.331 0.803 - 2MOL1 H 1155 1.866 1.532 0.927 - 2MOL1 H 1156 1.866 1.561 0.751 - 2MOL1 H 1157 1.716 1.510 0.834 - 2MOL1 C 1158 1.234 4.610 1.449 - 2MOL1 Cl 1159 1.385 4.680 1.510 - 2MOL1 H 1160 1.214 4.651 1.350 - 2MOL1 H 1161 1.245 4.502 1.443 - 2MOL1 H 1162 1.153 4.636 1.518 - 2MOL1 C 1163 5.025 2.765 2.608 - 2MOL1 Cl 1164 5.185 2.760 2.533 - 2MOL1 H 1165 4.997 2.665 2.641 - 2MOL1 H 1166 5.027 2.833 2.694 - 2MOL1 H 1167 4.952 2.801 2.535 - 2MOL1 C 1168 0.909 2.438 0.203 - 2MOL1 Cl 1169 1.023 2.564 0.254 - 2MOL1 H 1170 0.810 2.463 0.241 - 2MOL1 H 1171 0.907 2.434 0.094 - 2MOL1 H 1172 0.942 2.342 0.243 - 2MOL1 C 1173 3.672 4.737 3.457 - 2MOL1 Cl 1174 3.528 4.640 3.425 - 2MOL1 H 1175 3.756 4.670 3.480 - 2MOL1 H 1176 3.695 4.797 3.369 - 2MOL1 H 1177 3.653 4.802 3.543 - 2MOL1 C 1178 2.184 0.998 2.408 - 2MOL1 Cl 1179 2.078 1.065 2.532 - 2MOL1 H 1180 2.247 1.078 2.368 - 2MOL1 H 1181 2.247 0.921 2.452 - 2MOL1 H 1182 2.123 0.956 2.328 - 2MOL1 C 1183 0.660 4.594 4.526 - 2MOL1 Cl 1184 0.742 4.498 4.403 - 2MOL1 H 1185 0.552 4.574 4.521 - 2MOL1 H 1186 0.697 4.566 4.625 - 2MOL1 H 1187 0.679 4.700 4.508 - 2MOL1 C 1188 2.050 4.854 3.949 - 2MOL1 Cl 1189 1.966 4.880 3.796 - 2MOL1 H 1190 2.157 4.874 3.934 - 2MOL1 H 1191 2.009 4.921 4.024 - 2MOL1 H 1192 2.036 4.750 3.980 - 2MOL1 C 1193 1.203 0.282 1.255 - 2MOL1 Cl 1194 1.032 0.325 1.263 - 2MOL1 H 1195 1.234 0.241 1.352 - 2MOL1 H 1196 1.217 0.207 1.177 - 2MOL1 H 1197 1.261 0.371 1.233 - 2MOL1 C 1198 2.467 3.150 1.133 - 2MOL1 Cl 1199 2.430 3.314 1.186 - 2MOL1 H 1200 2.466 3.083 1.220 - 2MOL1 H 1201 2.392 3.118 1.061 - 2MOL1 H 1202 2.566 3.148 1.088 - 2MOL1 C 1203 0.834 3.660 1.024 - 2MOL1 Cl 1204 0.676 3.668 1.101 - 2MOL1 H 1205 0.823 3.621 0.922 - 2MOL1 H 1206 0.878 3.760 1.021 - 2MOL1 H 1207 0.899 3.593 1.082 - 2MOL1 C 1208 3.787 2.404 2.131 - 2MOL1 Cl 1209 3.753 2.295 1.996 - 2MOL1 H 1210 3.845 2.350 2.207 - 2MOL1 H 1211 3.844 2.489 2.095 - 2MOL1 H 1212 3.693 2.438 2.175 - 2MOL1 C 1213 2.759 2.493 1.203 - 2MOL1 Cl 1214 2.934 2.512 1.226 - 2MOL1 H 1215 2.713 2.592 1.203 - 2MOL1 H 1216 2.741 2.444 1.107 - 2MOL1 H 1217 2.719 2.433 1.285 - 2MOL1 C 1218 2.753 3.516 4.300 - 2MOL1 Cl 1219 2.708 3.345 4.304 - 2MOL1 H 1220 2.848 3.526 4.248 - 2MOL1 H 1221 2.675 3.572 4.248 - 2MOL1 H 1222 2.762 3.552 4.402 - 2MOL1 C 1223 1.160 2.793 4.182 - 2MOL1 Cl 1224 1.131 2.732 4.019 - 2MOL1 H 1225 1.071 2.776 4.243 - 2MOL1 H 1226 1.245 2.740 4.225 - 2MOL1 H 1227 1.181 2.900 4.177 - 2MOL1 C 1228 1.503 2.940 3.494 - 2MOL1 Cl 1229 1.630 2.987 3.380 - 2MOL1 H 1230 1.426 2.884 3.440 - 2MOL1 H 1231 1.547 2.877 3.571 - 2MOL1 H 1232 1.460 3.030 3.538 - 2MOL1 C 1233 3.782 4.758 3.860 - 2MOL1 Cl 1234 3.706 4.880 3.962 - 2MOL1 H 1235 3.784 4.663 3.914 - 2MOL1 H 1236 3.726 4.748 3.768 - 2MOL1 H 1237 3.885 4.789 3.838 - 2MOL1 C 1238 0.139 3.232 0.524 - 2MOL1 Cl 1239 0.213 3.268 0.368 - 2MOL1 H 1240 0.147 3.125 0.544 - 2MOL1 H 1241 0.192 3.288 0.602 - 2MOL1 H 1242 0.034 3.262 0.522 - 2MOL1 C 1243 1.483 2.298 5.084 - 2MOL1 Cl 1244 1.323 2.370 5.102 - 2MOL1 H 1245 1.548 2.337 5.163 - 2MOL1 H 1246 1.475 2.190 5.092 - 2MOL1 H 1247 1.524 2.325 4.986 - 2MOL1 C 1248 0.253 1.949 3.056 - 2MOL1 Cl 1249 0.325 2.003 3.208 - 2MOL1 H 1250 0.293 2.010 2.974 - 2MOL1 H 1251 0.278 1.844 3.040 - 2MOL1 H 1252 0.145 1.961 3.061 - 2MOL1 C 1253 3.610 0.227 4.962 - 2MOL1 Cl 1254 3.589 0.311 5.116 - 2MOL1 H 1255 3.554 0.133 4.964 - 2MOL1 H 1256 3.572 0.290 4.881 - 2MOL1 H 1257 3.716 0.207 4.946 - 2MOL1 C 1258 1.804 2.838 2.194 - 2MOL1 Cl 1259 1.832 2.742 2.048 - 2MOL1 H 1260 1.756 2.932 2.166 - 2MOL1 H 1261 1.739 2.781 2.261 - 2MOL1 H 1262 1.900 2.858 2.243 - 2MOL1 C 1263 4.215 0.667 4.284 - 2MOL1 Cl 1264 4.115 0.808 4.324 - 2MOL1 H 1265 4.150 0.586 4.250 - 2MOL1 H 1266 4.285 0.694 4.205 - 2MOL1 H 1267 4.270 0.636 4.374 - 2MOL1 C 1268 0.289 3.802 1.575 - 2MOL1 Cl 1269 0.287 3.727 1.735 - 2MOL1 H 1270 0.259 3.907 1.585 - 2MOL1 H 1271 0.391 3.797 1.534 - 2MOL1 H 1272 0.220 3.750 1.510 - 2MOL1 C 1273 0.236 1.613 0.898 - 2MOL1 Cl 1274 0.272 1.767 0.818 - 2MOL1 H 1275 0.263 1.621 1.003 - 2MOL1 H 1276 0.129 1.592 0.888 - 2MOL1 H 1277 0.294 1.534 0.850 - 2MOL1 C 1278 3.727 2.525 2.829 - 2MOL1 Cl 1279 3.778 2.376 2.909 - 2MOL1 H 1280 3.633 2.506 2.776 - 2MOL1 H 1281 3.712 2.602 2.904 - 2MOL1 H 1282 3.804 2.556 2.758 - 2MOL1 C 1283 0.252 4.830 2.807 - 2MOL1 Cl 1284 0.140 4.964 2.785 - 2MOL1 H 1285 0.196 4.737 2.814 - 2MOL1 H 1286 0.320 4.826 2.721 - 2MOL1 H 1287 0.309 4.846 2.899 - 2MOL1 C 1288 0.080 4.663 2.551 - 2MOL1 Cl 1289 0.001 4.746 2.416 - 2MOL1 H 1290 0.175 4.711 2.572 - 2MOL1 H 1291 0.015 4.668 2.639 - 2MOL1 H 1292 0.096 4.558 2.524 - 2MOL1 C 1293 0.499 2.600 2.316 - 2MOL1 Cl 1294 0.561 2.482 2.432 - 2MOL1 H 1295 0.583 2.649 2.267 - 2MOL1 H 1296 0.437 2.549 2.242 - 2MOL1 H 1297 0.439 2.674 2.369 - 2MOL1 C 1298 0.566 4.012 2.882 - 2MOL1 Cl 1299 0.630 3.850 2.913 - 2MOL1 H 1300 0.530 4.016 2.779 - 2MOL1 H 1301 0.483 4.031 2.951 - 2MOL1 H 1302 0.645 4.085 2.897 - 2MOL1 C 1303 2.364 0.736 4.102 - 2MOL1 Cl 1304 2.367 0.586 4.009 - 2MOL1 H 1305 2.261 0.773 4.105 - 2MOL1 H 1306 2.399 0.716 4.204 - 2MOL1 H 1307 2.428 0.810 4.054 - 2MOL1 C 1308 1.664 1.896 2.244 - 2MOL1 Cl 1309 1.684 1.899 2.420 - 2MOL1 H 1310 1.567 1.940 2.219 - 2MOL1 H 1311 1.744 1.953 2.198 - 2MOL1 H 1312 1.667 1.792 2.210 - 2MOL1 C 1313 0.943 3.212 2.348 - 2MOL1 Cl 1314 0.767 3.217 2.341 - 2MOL1 H 1315 0.982 3.314 2.335 - 2MOL1 H 1316 0.974 3.173 2.445 - 2MOL1 H 1317 0.981 3.148 2.268 - 2MOL1 C 1318 4.769 3.765 3.131 - 2MOL1 Cl 1319 4.765 3.713 3.300 - 2MOL1 H 1320 4.717 3.690 3.070 - 2MOL1 H 1321 4.719 3.861 3.122 - 2MOL1 H 1322 4.873 3.773 3.098 - 2MOL1 C 1323 4.339 1.004 4.567 - 2MOL1 Cl 1324 4.244 1.090 4.445 - 2MOL1 H 1325 4.444 1.030 4.555 - 2MOL1 H 1326 4.304 1.034 4.666 - 2MOL1 H 1327 4.325 0.897 4.554 - 2MOL1 C 1328 0.155 3.103 4.639 - 2MOL1 Cl 1329 0.097 2.960 4.724 - 2MOL1 H 1330 0.171 3.183 4.712 - 2MOL1 H 1331 0.248 3.079 4.588 - 2MOL1 H 1332 0.080 3.134 4.566 - 2MOL1 C 1333 0.991 1.790 0.330 - 2MOL1 Cl 1334 0.820 1.824 0.302 - 2MOL1 H 1335 1.040 1.881 0.365 - 2MOL1 H 1336 1.000 1.712 0.405 - 2MOL1 H 1337 1.036 1.758 0.236 - 2MOL1 C 1338 1.920 2.168 1.890 - 2MOL1 Cl 1339 2.047 2.089 1.797 - 2MOL1 H 1340 1.824 2.149 1.842 - 2MOL1 H 1341 1.919 2.127 1.992 - 2MOL1 H 1342 1.939 2.275 1.893 - 2MOL1 C 1343 2.554 4.476 3.931 - 2MOL1 Cl 1344 2.504 4.367 3.801 - 2MOL1 H 1345 2.588 4.570 3.887 - 2MOL1 H 1346 2.470 4.494 3.998 - 2MOL1 H 1347 2.637 4.430 3.987 - 2MOL1 C 1348 3.240 0.537 1.740 - 2MOL1 Cl 1349 3.158 0.381 1.750 - 2MOL1 H 1350 3.225 0.578 1.640 - 2MOL1 H 1351 3.199 0.605 1.814 - 2MOL1 H 1352 3.347 0.523 1.758 - 2MOL1 C 1353 2.439 4.875 4.904 - 2MOL1 Cl 1354 2.534 5.003 4.982 - 2MOL1 H 1355 2.505 4.813 4.844 - 2MOL1 H 1356 2.391 4.815 4.982 - 2MOL1 H 1357 2.363 4.921 4.840 - 2MOL1 C 1358 2.644 1.923 3.442 - 2MOL1 Cl 1359 2.700 1.852 3.289 - 2MOL1 H 1360 2.605 1.843 3.505 - 2MOL1 H 1361 2.728 1.972 3.491 - 2MOL1 H 1362 2.566 1.996 3.421 - 2MOL1 C 1363 0.846 1.804 5.027 - 2MOL1 Cl 1364 0.879 1.953 5.116 - 2MOL1 H 1365 0.930 1.735 5.041 - 2MOL1 H 1366 0.754 1.759 5.064 - 2MOL1 H 1367 0.835 1.828 4.920 - 2MOL1 C 1368 3.149 1.136 3.129 - 2MOL1 Cl 1369 3.196 1.304 3.155 - 2MOL1 H 1370 3.233 1.082 3.084 - 2MOL1 H 1371 3.124 1.091 3.225 - 2MOL1 H 1372 3.063 1.132 3.062 - 2MOL1 C 1373 3.717 0.760 1.692 - 2MOL1 Cl 1374 3.763 0.677 1.842 - 2MOL1 H 1375 3.725 0.868 1.707 - 2MOL1 H 1376 3.783 0.728 1.612 - 2MOL1 H 1377 3.614 0.734 1.668 - 2MOL1 C 1378 0.513 0.410 0.565 - 2MOL1 Cl 1379 0.376 0.304 0.530 - 2MOL1 H 1380 0.481 0.487 0.635 - 2MOL1 H 1381 0.593 0.350 0.610 - 2MOL1 H 1382 0.548 0.456 0.472 - 2MOL1 C 1383 0.826 3.843 3.754 - 2MOL1 Cl 1384 0.928 3.719 3.680 - 2MOL1 H 1385 0.810 3.818 3.859 - 2MOL1 H 1386 0.876 3.940 3.746 - 2MOL1 H 1387 0.730 3.846 3.702 - 2MOL1 C 1388 5.208 4.235 4.477 - 2MOL1 Cl 1389 5.090 4.326 4.382 - 2MOL1 H 1390 5.308 4.255 4.438 - 2MOL1 H 1391 5.202 4.267 4.581 - 2MOL1 H 1392 5.186 4.129 4.469 - 2MOL1 C 1393 3.749 1.796 0.922 - 2MOL1 Cl 1394 3.924 1.776 0.934 - 2MOL1 H 1395 3.711 1.837 1.016 - 2MOL1 H 1396 3.727 1.865 0.840 - 2MOL1 H 1397 3.703 1.699 0.902 - 2MOL1 C 1398 3.445 4.600 3.832 - 2MOL1 Cl 1399 3.323 4.717 3.780 - 2MOL1 H 1400 3.537 4.616 3.776 - 2MOL1 H 1401 3.464 4.613 3.939 - 2MOL1 H 1402 3.407 4.499 3.814 - 2MOL1 C 1403 1.661 4.757 3.222 - 2MOL1 Cl 1404 1.714 4.852 3.361 - 2MOL1 H 1405 1.728 4.776 3.138 - 2MOL1 H 1406 1.664 4.651 3.248 - 2MOL1 H 1407 1.559 4.786 3.195 - 2MOL1 C 1408 2.656 0.557 2.617 - 2MOL1 Cl 1409 2.492 0.490 2.627 - 2MOL1 H 1410 2.650 0.662 2.588 - 2MOL1 H 1411 2.704 0.548 2.715 - 2MOL1 H 1412 2.712 0.501 2.542 - 2MOL1 C 1413 3.337 2.116 4.247 - 2MOL1 Cl 1414 3.258 2.273 4.241 - 2MOL1 H 1415 3.440 2.128 4.281 - 2MOL1 H 1416 3.283 2.051 4.316 - 2MOL1 H 1417 3.336 2.072 4.146 - 2MOL1 C 1418 2.937 2.424 0.620 - 2MOL1 Cl 1419 2.982 2.282 0.525 - 2MOL1 H 1420 3.028 2.479 0.647 - 2MOL1 H 1421 2.872 2.489 0.560 - 2MOL1 H 1422 2.885 2.392 0.710 - 2MOL1 C 1423 1.600 0.514 4.954 - 2MOL1 Cl 1424 1.711 0.458 5.079 - 2MOL1 H 1425 1.543 0.599 4.992 - 2MOL1 H 1426 1.657 0.543 4.866 - 2MOL1 H 1427 1.531 0.432 4.928 - 2MOL1 C 1428 0.720 1.626 1.664 - 2MOL1 Cl 1429 0.885 1.567 1.684 - 2MOL1 H 1430 0.653 1.568 1.728 - 2MOL1 H 1431 0.716 1.732 1.692 - 2MOL1 H 1432 0.690 1.615 1.559 - 2MOL1 C 1433 4.989 3.144 0.310 - 2MOL1 Cl 1434 4.963 3.302 0.235 - 2MOL1 H 1435 4.892 3.099 0.333 - 2MOL1 H 1436 5.045 3.080 0.241 - 2MOL1 H 1437 5.046 3.157 0.403 - 2MOL1 C 1438 0.657 1.690 4.031 - 2MOL1 Cl 1439 0.482 1.661 4.035 - 2MOL1 H 1440 0.681 1.771 4.100 - 2MOL1 H 1441 0.709 1.599 4.061 - 2MOL1 H 1442 0.686 1.718 3.930 - 2MOL1 C 1443 0.945 0.771 0.434 - 2MOL1 Cl 1444 1.034 0.726 0.580 - 2MOL1 H 1445 0.880 0.688 0.405 - 2MOL1 H 1446 0.886 0.860 0.455 - 2MOL1 H 1447 1.017 0.792 0.354 - 2MOL1 C 1448 3.502 4.902 4.956 - 2MOL1 Cl 1449 3.661 4.899 4.878 - 2MOL1 H 1450 3.456 4.804 4.946 - 2MOL1 H 1451 3.514 4.928 5.061 - 2MOL1 H 1452 3.440 4.977 4.906 - 2MOL1 C 1453 3.067 3.886 3.637 - 2MOL1 Cl 1454 3.146 3.728 3.649 - 2MOL1 H 1455 3.062 3.915 3.532 - 2MOL1 H 1456 2.966 3.878 3.677 - 2MOL1 H 1457 3.124 3.959 3.694 - 2MOL1 C 1458 2.825 4.286 3.320 - 2MOL1 Cl 1459 2.958 4.358 3.411 - 2MOL1 H 1460 2.732 4.298 3.378 - 2MOL1 H 1461 2.815 4.337 3.224 - 2MOL1 H 1462 2.845 4.180 3.305 - 2MOL1 C 1463 3.504 1.320 2.688 - 2MOL1 Cl 1464 3.630 1.407 2.776 - 2MOL1 H 1465 3.439 1.270 2.760 - 2MOL1 H 1466 3.447 1.390 2.628 - 2MOL1 H 1467 3.552 1.245 2.624 - 2MOL1 C 1468 4.578 2.069 5.185 - 2MOL1 Cl 1469 4.575 1.996 5.024 - 2MOL1 H 1470 4.559 1.992 5.259 - 2MOL1 H 1471 4.675 2.115 5.202 - 2MOL1 H 1472 4.499 2.146 5.190 - 2MOL1 C 1473 3.189 2.228 0.781 - 2MOL1 Cl 1474 3.237 2.116 0.909 - 2MOL1 H 1475 3.234 2.326 0.801 - 2MOL1 H 1476 3.224 2.190 0.685 - 2MOL1 H 1477 3.080 2.238 0.781 - 2MOL1 C 1478 4.598 4.817 1.562 - 2MOL1 Cl 1479 4.476 4.944 1.581 - 2MOL1 H 1480 4.579 4.739 1.636 - 2MOL1 H 1481 4.590 4.776 1.462 - 2MOL1 H 1482 4.697 4.861 1.577 - 2MOL1 C 1483 4.643 0.691 3.264 - 2MOL1 Cl 1484 4.756 0.806 3.193 - 2MOL1 H 1485 4.594 0.635 3.184 - 2MOL1 H 1486 4.698 0.622 3.329 - 2MOL1 H 1487 4.569 0.745 3.323 - 2MOL1 C 1488 3.573 2.215 0.428 - 2MOL1 Cl 1489 3.537 2.088 0.310 - 2MOL1 H 1490 3.659 2.184 0.487 - 2MOL1 H 1491 3.596 2.307 0.374 - 2MOL1 H 1492 3.487 2.229 0.493 - 2MOL1 C 1493 1.755 0.136 2.744 - 2MOL1 Cl 1494 1.763 0.181 2.574 - 2MOL1 H 1495 1.820 0.203 2.802 - 2MOL1 H 1496 1.652 0.145 2.779 - 2MOL1 H 1497 1.789 0.033 2.755 - 2MOL1 C 1498 1.203 4.715 5.106 - 2MOL1 Cl 1499 1.088 4.750 5.236 - 2MOL1 H 1500 1.283 4.652 5.145 - 2MOL1 H 1501 1.151 4.664 5.025 - 2MOL1 H 1502 1.244 4.810 5.069 - 2MOL1 C 1503 5.154 0.270 4.521 - 2MOL1 Cl 1504 4.999 0.257 4.605 - 2MOL1 H 1505 5.219 0.188 4.554 - 2MOL1 H 1506 5.136 0.263 4.414 - 2MOL1 H 1507 5.200 0.366 4.546 - 2MOL1 C 1508 4.377 4.872 0.233 - 2MOL1 Cl 1509 4.484 5.011 0.215 - 2MOL1 H 1510 4.381 4.837 0.336 - 2MOL1 H 1511 4.275 4.902 0.208 - 2MOL1 H 1512 4.409 4.792 0.165 - 2MOL1 C 1513 0.601 2.570 3.949 - 2MOL1 Cl 1514 0.776 2.597 3.948 - 2MOL1 H 1515 0.569 2.547 4.051 - 2MOL1 H 1516 0.550 2.660 3.913 - 2MOL1 H 1517 0.577 2.486 3.884 - 2MOL1 C 1518 4.099 1.309 1.631 - 2MOL1 Cl 1519 4.097 1.357 1.801 - 2MOL1 H 1520 4.190 1.347 1.585 - 2MOL1 H 1521 4.097 1.200 1.625 - 2MOL1 H 1522 4.012 1.351 1.581 - 2MOL1 C 1523 1.430 4.964 0.364 - 2MOL1 Cl 1524 1.386 4.830 0.470 - 2MOL1 H 1525 1.500 5.030 0.417 - 2MOL1 H 1526 1.477 4.924 0.274 - 2MOL1 H 1527 1.340 5.020 0.337 - 2MOL1 C 1528 3.341 1.103 3.987 - 2MOL1 Cl 1529 3.207 0.987 3.985 - 2MOL1 H 1530 3.411 1.078 3.908 - 2MOL1 H 1531 3.301 1.204 3.971 - 2MOL1 H 1532 3.390 1.098 4.084 - 2MOL1 C 1533 4.673 3.538 3.717 - 2MOL1 Cl 1534 4.508 3.602 3.706 - 2MOL1 H 1535 4.668 3.430 3.733 - 2MOL1 H 1536 4.726 3.559 3.624 - 2MOL1 H 1537 4.724 3.586 3.801 - 2MOL1 C 1538 1.336 0.860 0.597 - 2MOL1 Cl 1539 1.479 0.892 0.498 - 2MOL1 H 1540 1.365 0.800 0.683 - 2MOL1 H 1541 1.294 0.955 0.630 - 2MOL1 H 1542 1.262 0.806 0.536 - 2MOL1 C 1543 1.021 1.892 1.166 - 2MOL1 Cl 1544 1.125 1.953 1.037 - 2MOL1 H 1545 0.956 1.814 1.126 - 2MOL1 H 1546 1.084 1.850 1.246 - 2MOL1 H 1547 0.961 1.974 1.206 - 2MOL1 C 1548 3.450 3.076 2.404 - 2MOL1 Cl 1549 3.416 3.049 2.575 - 2MOL1 H 1550 3.393 3.164 2.370 - 2MOL1 H 1551 3.556 3.094 2.391 - 2MOL1 H 1552 3.419 2.988 2.347 - 2MOL1 C 1553 3.240 3.567 2.836 - 2MOL1 Cl 1554 3.317 3.495 2.977 - 2MOL1 H 1555 3.146 3.516 2.816 - 2MOL1 H 1556 3.222 3.673 2.855 - 2MOL1 H 1557 3.307 3.556 2.749 - 2MOL1 C 1558 1.306 1.151 0.319 - 2MOL1 Cl 1559 1.365 1.205 0.161 - 2MOL1 H 1560 1.221 1.085 0.305 - 2MOL1 H 1561 1.387 1.098 0.370 - 2MOL1 H 1562 1.276 1.238 0.378 - 2MOL1 C 1563 3.055 0.230 0.871 - 2MOL1 Cl 1564 3.099 0.097 0.763 - 2MOL1 H 1565 2.987 0.193 0.947 - 2MOL1 H 1566 3.146 0.269 0.918 - 2MOL1 H 1567 3.006 0.309 0.813 - 2MOL1 C 1568 1.931 3.357 1.037 - 2MOL1 Cl 1569 2.105 3.364 1.064 - 2MOL1 H 1570 1.879 3.388 1.129 - 2MOL1 H 1571 1.904 3.424 0.955 - 2MOL1 H 1572 1.903 3.255 1.012 - 2MOL1 C 1573 2.971 3.811 1.990 - 2MOL1 Cl 1574 2.919 3.645 2.020 - 2MOL1 H 1575 3.001 3.857 2.084 - 2MOL1 H 1576 3.056 3.810 1.921 - 2MOL1 H 1577 2.888 3.867 1.946 - 2MOL1 C 1578 4.679 0.495 4.150 - 2MOL1 Cl 1579 4.782 0.625 4.210 - 2MOL1 H 1580 4.720 0.399 4.183 - 2MOL1 H 1581 4.578 0.508 4.189 - 2MOL1 H 1582 4.678 0.499 4.041 - 2MOL1 C 1583 4.691 3.035 4.805 - 2MOL1 Cl 1584 4.557 2.923 4.836 - 2MOL1 H 1585 4.766 3.024 4.884 - 2MOL1 H 1586 4.735 3.011 4.708 - 2MOL1 H 1587 4.652 3.137 4.805 - 2MOL1 C 1588 1.075 4.671 2.375 - 2MOL1 Cl 1589 1.206 4.557 2.346 - 2MOL1 H 1590 1.117 4.769 2.399 - 2MOL1 H 1591 1.013 4.679 2.285 - 2MOL1 H 1592 1.014 4.635 2.459 - 2MOL1 C 1593 5.142 0.221 0.340 - 2MOL1 Cl 1594 5.281 0.114 0.318 - 2MOL1 H 1595 5.116 0.266 0.243 - 2MOL1 H 1596 5.057 0.162 0.377 - 2MOL1 H 1597 5.167 0.299 0.411 - 2MOL1 C 1598 4.575 0.467 3.656 - 2MOL1 Cl 1599 4.703 0.502 3.772 - 2MOL1 H 1600 4.589 0.530 3.567 - 2MOL1 H 1601 4.580 0.362 3.628 - 2MOL1 H 1602 4.478 0.489 3.701 - 2MOL1 C 1603 3.617 5.121 4.481 - 2MOL1 Cl 1604 3.660 5.141 4.311 - 2MOL1 H 1605 3.706 5.136 4.543 - 2MOL1 H 1606 3.541 5.195 4.508 - 2MOL1 H 1607 3.578 5.020 4.497 - 2MOL1 C 1608 1.302 1.940 1.495 - 2MOL1 Cl 1609 1.204 2.086 1.480 - 2MOL1 H 1610 1.327 1.904 1.395 - 2MOL1 H 1611 1.394 1.963 1.550 - 2MOL1 H 1612 1.245 1.864 1.549 - 2MOL1 C 1613 5.258 0.264 1.445 - 2MOL1 Cl 1614 5.339 0.109 1.419 - 2MOL1 H 1615 5.223 0.302 1.349 - 2MOL1 H 1616 5.173 0.249 1.513 - 2MOL1 H 1617 5.329 0.334 1.490 - 2MOL1 C 1618 3.304 1.801 2.750 - 2MOL1 Cl 1619 3.453 1.814 2.844 - 2MOL1 H 1620 3.227 1.863 2.798 - 2MOL1 H 1621 3.322 1.836 2.649 - 2MOL1 H 1622 3.272 1.697 2.749 - 2MOL1 C 1623 3.634 0.404 0.516 - 2MOL1 Cl 1624 3.485 0.361 0.430 - 2MOL1 H 1625 3.720 0.369 0.458 - 2MOL1 H 1626 3.638 0.513 0.526 - 2MOL1 H 1627 3.633 0.357 0.614 - 2MOL1 C 1628 0.697 1.366 1.982 - 2MOL1 Cl 1629 0.761 1.339 2.145 - 2MOL1 H 1630 0.590 1.347 1.983 - 2MOL1 H 1631 0.716 1.470 1.953 - 2MOL1 H 1632 0.747 1.298 1.913 - 2MOL1 C 1633 2.789 3.796 1.368 - 2MOL1 Cl 1634 2.759 3.940 1.467 - 2MOL1 H 1635 2.757 3.708 1.423 - 2MOL1 H 1636 2.732 3.804 1.275 - 2MOL1 H 1637 2.896 3.790 1.345 - 2MOL1 C 1638 2.408 2.571 4.397 - 2MOL1 Cl 1639 2.288 2.459 4.462 - 2MOL1 H 1640 2.499 2.564 4.456 - 2MOL1 H 1641 2.428 2.545 4.293 - 2MOL1 H 1642 2.368 2.673 4.403 - 2MOL1 C 1643 0.571 2.322 0.878 - 2MOL1 Cl 1644 0.438 2.282 0.988 - 2MOL1 H 1645 0.530 2.343 0.780 - 2MOL1 H 1646 0.624 2.409 0.916 - 2MOL1 H 1647 0.639 2.236 0.872 - 2MOL1 C 1648 2.594 0.477 1.658 - 2MOL1 Cl 1649 2.585 0.362 1.524 - 2MOL1 H 1650 2.597 0.422 1.752 - 2MOL1 H 1651 2.685 0.537 1.647 - 2MOL1 H 1652 2.507 0.542 1.655 - 2MOL1 C 1653 2.455 3.585 0.110 - 2MOL1 Cl 1654 2.359 3.674 0.229 - 2MOL1 H 1655 2.429 3.479 0.115 - 2MOL1 H 1656 2.434 3.624 0.011 - 2MOL1 H 1657 2.561 3.597 0.134 - 2MOL1 C 1658 0.132 3.433 4.990 - 2MOL1 Cl 1659 0.174 3.600 4.951 - 2MOL1 H 1660 0.146 3.371 4.900 - 2MOL1 H 1661 0.198 3.397 5.069 - 2MOL1 H 1662 0.028 3.429 5.022 - 2MOL1 C 1663 3.896 1.848 1.746 - 2MOL1 Cl 1664 4.063 1.904 1.756 - 2MOL1 H 1665 3.835 1.906 1.815 - 2MOL1 H 1666 3.860 1.861 1.644 - 2MOL1 H 1667 3.892 1.742 1.773 - 2MOL1 C 1668 2.221 2.818 2.749 - 2MOL1 Cl 1669 2.191 2.644 2.760 - 2MOL1 H 1670 2.223 2.847 2.644 - 2MOL1 H 1671 2.140 2.871 2.801 - 2MOL1 H 1672 2.317 2.841 2.796 - 2MOL1 C 1673 4.519 2.814 0.640 - 2MOL1 Cl 1674 4.572 2.696 0.761 - 2MOL1 H 1675 4.503 2.910 0.689 - 2MOL1 H 1676 4.596 2.824 0.563 - 2MOL1 H 1677 4.426 2.779 0.596 - 2MOL1 C 1678 5.121 4.268 1.759 - 2MOL1 Cl 1679 5.274 4.236 1.677 - 2MOL1 H 1680 5.041 4.272 1.684 - 2MOL1 H 1681 5.101 4.188 1.830 - 2MOL1 H 1682 5.127 4.363 1.811 - 2MOL1 C 1683 3.316 1.683 3.759 - 2MOL1 Cl 1684 3.322 1.817 3.874 - 2MOL1 H 1685 3.372 1.599 3.799 - 2MOL1 H 1686 3.212 1.654 3.743 - 2MOL1 H 1687 3.361 1.715 3.664 - 2MOL1 C 1688 0.932 3.782 2.410 - 2MOL1 Cl 1689 0.786 3.754 2.506 - 2MOL1 H 1690 1.015 3.728 2.455 - 2MOL1 H 1691 0.915 3.746 2.308 - 2MOL1 H 1692 0.954 3.889 2.409 - 2MOL1 C 1693 3.030 4.145 2.310 - 2MOL1 Cl 1694 2.960 4.045 2.438 - 2MOL1 H 1695 3.133 4.112 2.291 - 2MOL1 H 1696 2.971 4.134 2.219 - 2MOL1 H 1697 3.030 4.249 2.342 - 2MOL1 C 1698 1.322 3.066 2.347 - 2MOL1 Cl 1699 1.228 2.917 2.358 - 2MOL1 H 1700 1.293 3.133 2.428 - 2MOL1 H 1701 1.428 3.042 2.354 - 2MOL1 H 1702 1.301 3.114 2.251 - 2MOL1 C 1703 4.620 0.151 5.180 - 2MOL1 Cl 1704 4.666 0.060 5.323 - 2MOL1 H 1705 4.584 0.250 5.210 - 2MOL1 H 1706 4.707 0.162 5.115 - 2MOL1 H 1707 4.540 0.098 5.127 - 2MOL1 C 1708 4.169 4.963 2.423 - 2MOL1 Cl 1709 4.327 4.961 2.342 - 2MOL1 H 1710 4.092 4.938 2.350 - 2MOL1 H 1711 4.170 4.889 2.503 - 2MOL1 H 1712 4.151 5.062 2.464 - 2MOL1 C 1713 1.427 5.026 3.133 - 2MOL1 Cl 1714 1.541 5.028 2.998 - 2MOL1 H 1715 1.483 5.041 3.226 - 2MOL1 H 1716 1.355 5.107 3.120 - 2MOL1 H 1717 1.376 4.930 3.136 - 2MOL1 C 1718 3.428 4.998 3.777 - 2MOL1 Cl 1719 3.525 4.860 3.722 - 2MOL1 H 1720 3.464 5.030 3.875 - 2MOL1 H 1721 3.439 5.080 3.705 - 2MOL1 H 1722 3.324 4.968 3.784 - 2MOL1 C 1723 3.654 2.198 4.883 - 2MOL1 Cl 1724 3.544 2.095 4.976 - 2MOL1 H 1725 3.724 2.247 4.952 - 2MOL1 H 1726 3.710 2.136 4.812 - 2MOL1 H 1727 3.596 2.273 4.830 - 2MOL1 C 1728 4.849 4.264 2.528 - 2MOL1 Cl 1729 4.743 4.237 2.666 - 2MOL1 H 1730 4.847 4.176 2.463 - 2MOL1 H 1731 4.814 4.352 2.473 - 2MOL1 H 1732 4.951 4.282 2.564 - 2MOL1 C 1733 5.062 3.094 2.499 - 2MOL1 Cl 1734 4.917 3.044 2.586 - 2MOL1 H 1735 5.145 3.103 2.570 - 2MOL1 H 1736 5.086 3.019 2.423 - 2MOL1 H 1737 5.044 3.191 2.451 - 2MOL1 C 1738 1.493 2.238 0.824 - 2MOL1 Cl 1739 1.567 2.362 0.723 - 2MOL1 H 1740 1.493 2.143 0.769 - 2MOL1 H 1741 1.551 2.227 0.916 - 2MOL1 H 1742 1.391 2.268 0.847 - 2MOL1 C 1743 1.107 1.965 4.083 - 2MOL1 Cl 1744 1.122 2.099 4.196 - 2MOL1 H 1745 1.183 1.974 4.005 - 2MOL1 H 1746 1.120 1.871 4.137 - 2MOL1 H 1747 1.007 1.967 4.038 - 2MOL1 C 1748 4.080 3.623 1.317 - 2MOL1 Cl 1749 3.963 3.534 1.415 - 2MOL1 H 1750 4.032 3.656 1.225 - 2MOL1 H 1751 4.116 3.710 1.373 - 2MOL1 H 1752 4.164 3.558 1.293 - 2MOL1 C 1753 0.241 5.173 2.126 - 2MOL1 Cl 1754 0.092 5.214 2.212 - 2MOL1 H 1755 0.313 5.130 2.197 - 2MOL1 H 1756 0.219 5.100 2.048 - 2MOL1 H 1757 0.283 5.263 2.081 - 2MOL1 C 1758 1.317 2.543 1.740 - 2MOL1 Cl 1759 1.236 2.419 1.836 - 2MOL1 H 1760 1.415 2.563 1.783 - 2MOL1 H 1761 1.329 2.506 1.637 - 2MOL1 H 1762 1.257 2.634 1.740 - 2MOL1 C 1763 0.824 2.353 4.116 - 2MOL1 Cl 1764 0.821 2.245 3.976 - 2MOL1 H 1765 0.888 2.309 4.193 - 2MOL1 H 1766 0.865 2.449 4.085 - 2MOL1 H 1767 0.723 2.365 4.154 - 2MOL1 C 1768 1.075 0.880 5.202 - 2MOL1 Cl 1769 1.210 0.993 5.218 - 2MOL1 H 1770 1.026 0.869 5.299 - 2MOL1 H 1771 1.004 0.918 5.129 - 2MOL1 H 1772 1.113 0.783 5.170 - 2MOL1 C 1773 3.706 2.956 1.020 - 2MOL1 Cl 1774 3.702 2.870 0.866 - 2MOL1 H 1775 3.687 3.062 1.001 - 2MOL1 H 1776 3.629 2.916 1.086 - 2MOL1 H 1777 3.805 2.944 1.065 - 2MOL1 C 1778 3.690 5.018 3.027 - 2MOL1 Cl 1779 3.635 4.869 2.949 - 2MOL1 H 1780 3.718 5.090 2.950 - 2MOL1 H 1781 3.608 5.060 3.087 - 2MOL1 H 1782 3.775 4.996 3.090 - 2MOL1 C 1783 4.632 3.187 5.181 - 2MOL1 Cl 1784 4.755 3.227 5.301 - 2MOL1 H 1785 4.535 3.177 5.231 - 2MOL1 H 1786 4.627 3.267 5.107 - 2MOL1 H 1787 4.658 3.093 5.133 - 2MOL1 C 1788 4.466 2.821 2.963 - 2MOL1 Cl 1789 4.505 2.916 3.107 - 2MOL1 H 1790 4.368 2.776 2.976 - 2MOL1 H 1791 4.466 2.887 2.876 - 2MOL1 H 1792 4.542 2.743 2.950 - 2MOL1 C 1793 2.344 4.528 3.521 - 2MOL1 Cl 1794 2.379 4.382 3.615 - 2MOL1 H 1795 2.370 4.616 3.581 - 2MOL1 H 1796 2.404 4.527 3.430 - 2MOL1 H 1797 2.238 4.530 3.497 - 2MOL1 C 1798 3.561 2.265 0.913 - 2MOL1 Cl 1799 3.451 2.180 0.804 - 2MOL1 H 1800 3.566 2.370 0.883 - 2MOL1 H 1801 3.524 2.257 1.015 - 2MOL1 H 1802 3.660 2.220 0.906 - 2MOL1 C 1803 2.320 2.085 2.721 - 2MOL1 Cl 1804 2.270 2.245 2.664 - 2MOL1 H 1805 2.391 2.042 2.650 - 2MOL1 H 1806 2.368 2.095 2.819 - 2MOL1 H 1807 2.232 2.021 2.729 - 2MOL1 C 1808 2.965 2.946 3.478 - 2MOL1 Cl 1809 2.915 2.847 3.616 - 2MOL1 H 1810 2.878 2.966 3.415 - 2MOL1 H 1811 3.006 3.041 3.515 - 2MOL1 H 1812 3.041 2.893 3.421 - 2MOL1 C 1813 5.025 1.898 1.668 - 2MOL1 Cl 1814 5.031 1.942 1.839 - 2MOL1 H 1815 4.970 1.803 1.658 - 2MOL1 H 1816 4.974 1.976 1.612 - 2MOL1 H 1817 5.127 1.885 1.630 - 2MOL1 C 1818 1.637 1.347 3.603 - 2MOL1 Cl 1819 1.682 1.516 3.626 - 2MOL1 H 1820 1.700 1.284 3.667 - 2MOL1 H 1821 1.532 1.334 3.631 - 2MOL1 H 1822 1.651 1.320 3.499 - 2MOL1 C 1823 3.445 4.196 2.245 - 2MOL1 Cl 1824 3.352 4.153 2.101 - 2MOL1 H 1825 3.391 4.274 2.300 - 2MOL1 H 1826 3.458 4.108 2.308 - 2MOL1 H 1827 3.543 4.234 2.214 - 2MOL1 C 1828 2.067 3.581 0.445 - 2MOL1 Cl 1829 2.044 3.560 0.619 - 2MOL1 H 1830 2.090 3.685 0.424 - 2MOL1 H 1831 2.149 3.517 0.411 - 2MOL1 H 1832 1.974 3.553 0.393 - 2MOL1 C 1833 4.667 2.125 3.249 - 2MOL1 Cl 1834 4.538 2.192 3.350 - 2MOL1 H 1835 4.629 2.111 3.147 - 2MOL1 H 1836 4.751 2.195 3.248 - 2MOL1 H 1837 4.699 2.029 3.290 - 2MOL1 C 1838 2.343 3.927 1.434 - 2MOL1 Cl 1839 2.484 3.882 1.337 - 2MOL1 H 1840 2.254 3.881 1.391 - 2MOL1 H 1841 2.358 3.891 1.536 - 2MOL1 H 1842 2.333 4.036 1.434 - 2MOL1 C 1843 1.053 4.943 4.814 - 2MOL1 Cl 1844 0.966 4.792 4.839 - 2MOL1 H 1845 1.028 5.012 4.895 - 2MOL1 H 1846 1.160 4.923 4.814 - 2MOL1 H 1847 1.023 4.986 4.718 - 2MOL1 C 1848 3.626 3.203 3.739 - 2MOL1 Cl 1849 3.747 3.153 3.620 - 2MOL1 H 1850 3.531 3.222 3.687 - 2MOL1 H 1851 3.613 3.124 3.813 - 2MOL1 H 1852 3.660 3.295 3.788 - 2MOL1 C 1853 3.781 3.850 1.204 - 2MOL1 Cl 1854 3.791 3.695 1.289 - 2MOL1 H 1855 3.812 3.930 1.271 - 2MOL1 H 1856 3.847 3.846 1.117 - 2MOL1 H 1857 3.678 3.866 1.171 - 2MOL1 C 1858 2.493 1.261 3.972 - 2MOL1 Cl 1859 2.410 1.130 3.887 - 2MOL1 H 1860 2.512 1.343 3.902 - 2MOL1 H 1861 2.430 1.296 4.054 - 2MOL1 H 1862 2.588 1.224 4.012 - 2MOL1 C 1863 2.131 3.603 4.878 - 2MOL1 Cl 1864 2.104 3.777 4.897 - 2MOL1 H 1865 2.227 3.577 4.921 - 2MOL1 H 1866 2.051 3.549 4.930 - 2MOL1 H 1867 2.130 3.578 4.772 - 2MOL1 C 1868 4.348 3.813 3.147 - 2MOL1 Cl 1869 4.448 3.794 3.291 - 2MOL1 H 1870 4.251 3.854 3.176 - 2MOL1 H 1871 4.398 3.882 3.078 - 2MOL1 H 1872 4.336 3.716 3.099 - 2MOL1 C 1873 2.471 5.220 4.760 - 2MOL1 Cl 1874 2.324 5.317 4.769 - 2MOL1 H 1875 2.523 5.243 4.666 - 2MOL1 H 1876 2.536 5.245 4.845 - 2MOL1 H 1877 2.445 5.114 4.763 - 2MOL1 C 1878 3.080 1.562 5.017 - 2MOL1 Cl 1879 3.158 1.714 4.972 - 2MOL1 H 1880 2.973 1.570 4.997 - 2MOL1 H 1881 3.123 1.481 4.958 - 2MOL1 H 1882 3.097 1.544 5.124 - 2MOL1 C 1883 0.616 0.608 4.124 - 2MOL1 Cl 1884 0.767 0.582 4.035 - 2MOL1 H 1885 0.536 0.550 4.076 - 2MOL1 H 1886 0.629 0.575 4.227 - 2MOL1 H 1887 0.591 0.714 4.121 - 2MOL1 C 1888 3.562 0.921 1.994 - 2MOL1 Cl 1889 3.632 0.759 2.001 - 2MOL1 H 1890 3.586 0.974 2.086 - 2MOL1 H 1891 3.604 0.974 1.908 - 2MOL1 H 1892 3.454 0.913 1.983 - 2MOL1 C 1893 2.855 0.102 2.550 - 2MOL1 Cl 1894 2.703 0.165 2.484 - 2MOL1 H 1895 2.926 0.088 2.468 - 2MOL1 H 1896 2.895 0.174 2.622 - 2MOL1 H 1897 2.836 0.007 2.599 - 2MOL1 C 1898 2.691 4.599 2.507 - 2MOL1 Cl 1899 2.764 4.471 2.409 - 2MOL1 H 1900 2.586 4.575 2.525 - 2MOL1 H 1901 2.745 4.607 2.601 - 2MOL1 H 1902 2.699 4.694 2.452 - 2MOL1 C 1903 0.892 0.995 2.180 - 2MOL1 Cl 1904 0.749 1.090 2.139 - 2MOL1 H 1905 0.927 0.943 2.091 - 2MOL1 H 1906 0.970 1.063 2.216 - 2MOL1 H 1907 0.867 0.923 2.258 - 2MOL1 C 1908 2.378 4.348 3.203 - 2MOL1 Cl 1909 2.428 4.215 3.098 - 2MOL1 H 1910 2.336 4.428 3.141 - 2MOL1 H 1911 2.304 4.312 3.274 - 2MOL1 H 1912 2.466 4.385 3.256 - 2MOL1 C 1913 4.268 1.827 4.819 - 2MOL1 Cl 1914 4.251 1.965 4.710 - 2MOL1 H 1915 4.221 1.739 4.773 - 2MOL1 H 1916 4.374 1.808 4.836 - 2MOL1 H 1917 4.218 1.850 4.914 - 2MOL1 C 1918 0.284 0.525 0.318 - 2MOL1 Cl 1919 0.405 0.456 0.210 - 2MOL1 H 1920 0.333 0.566 0.406 - 2MOL1 H 1921 0.229 0.603 0.265 - 2MOL1 H 1922 0.215 0.446 0.349 - 2MOL1 C 1923 3.947 3.876 5.175 - 2MOL1 Cl 1924 3.787 3.830 5.235 - 2MOL1 H 1925 4.022 3.812 5.223 - 2MOL1 H 1926 3.949 3.862 5.067 - 2MOL1 H 1927 3.965 3.980 5.199 - 2MOL1 C 1928 1.964 2.406 2.776 - 2MOL1 Cl 1929 2.099 2.455 2.879 - 2MOL1 H 1930 1.943 2.485 2.704 - 2MOL1 H 1931 1.990 2.314 2.724 - 2MOL1 H 1932 1.876 2.389 2.839 - 2MOL1 C 1933 2.131 4.159 1.553 - 2MOL1 Cl 1934 2.278 4.108 1.637 - 2MOL1 H 1935 2.133 4.268 1.541 - 2MOL1 H 1936 2.127 4.111 1.455 - 2MOL1 H 1937 2.044 4.130 1.613 - 2MOL1 C 1938 4.094 3.597 1.894 - 2MOL1 Cl 1939 4.013 3.582 2.051 - 2MOL1 H 1940 4.111 3.702 1.873 - 2MOL1 H 1941 4.190 3.544 1.899 - 2MOL1 H 1942 4.030 3.553 1.817 - 2MOL1 C 1943 2.591 4.634 0.545 - 2MOL1 Cl 1944 2.685 4.762 0.623 - 2MOL1 H 1945 2.523 4.590 0.618 - 2MOL1 H 1946 2.534 4.677 0.462 - 2MOL1 H 1947 2.659 4.558 0.507 - 2MOL1 C 1948 2.786 2.398 4.738 - 2MOL1 Cl 1949 2.648 2.503 4.703 - 2MOL1 H 1950 2.857 2.403 4.655 - 2MOL1 H 1951 2.834 2.431 4.830 - 2MOL1 H 1952 2.750 2.295 4.750 - 2MOL1 C 1953 1.545 3.344 2.676 - 2MOL1 Cl 1954 1.410 3.402 2.774 - 2MOL1 H 1955 1.600 3.268 2.732 - 2MOL1 H 1956 1.507 3.301 2.583 - 2MOL1 H 1957 1.612 3.428 2.653 - 2MOL1 C 1958 0.641 4.200 4.960 - 2MOL1 Cl 1959 0.636 4.265 4.796 - 2MOL1 H 1960 0.737 4.149 4.975 - 2MOL1 H 1961 0.632 4.282 5.031 - 2MOL1 H 1962 0.559 4.130 4.973 - 2MOL1 C 1963 0.235 2.392 1.843 - 2MOL1 Cl 1964 0.267 2.267 1.723 - 2MOL1 H 1965 0.174 2.471 1.797 - 2MOL1 H 1966 0.181 2.348 1.927 - 2MOL1 H 1967 0.330 2.434 1.878 - 2MOL1 C 1968 4.505 0.839 4.176 - 2MOL1 Cl 1969 4.390 0.973 4.186 - 2MOL1 H 1970 4.490 0.773 4.262 - 2MOL1 H 1971 4.487 0.784 4.084 - 2MOL1 H 1972 4.606 0.879 4.177 - 2MOL1 C 1973 4.020 1.112 0.419 - 2MOL1 Cl 1974 3.899 1.196 0.517 - 2MOL1 H 1975 4.061 1.029 0.477 - 2MOL1 H 1976 3.973 1.074 0.328 - 2MOL1 H 1977 4.100 1.181 0.394 - 2MOL1 C 1978 2.013 1.795 3.960 - 2MOL1 Cl 1979 1.857 1.848 3.894 - 2MOL1 H 1980 2.092 1.823 3.890 - 2MOL1 H 1981 2.029 1.844 4.056 - 2MOL1 H 1982 2.011 1.687 3.973 - 2MOL1 C 1983 0.196 1.874 2.041 - 2MOL1 Cl 1984 0.330 1.831 2.147 - 2MOL1 H 1985 0.114 1.913 2.101 - 2MOL1 H 1986 0.229 1.950 1.970 - 2MOL1 H 1987 0.163 1.785 1.987 - 2MOL1 C 1988 1.647 0.596 3.429 - 2MOL1 Cl 1989 1.774 0.526 3.531 - 2MOL1 H 1990 1.598 0.677 3.484 - 2MOL1 H 1991 1.693 0.636 3.338 - 2MOL1 H 1992 1.574 0.519 3.404 - 2MOL1 C 1993 2.288 4.242 1.208 - 2MOL1 Cl 1994 2.125 4.309 1.216 - 2MOL1 H 1995 2.285 4.145 1.159 - 2MOL1 H 1996 2.352 4.310 1.152 - 2MOL1 H 1997 2.327 4.230 1.310 - 2MOL1 C 1998 3.450 1.790 4.392 - 2MOL1 Cl 1999 3.489 1.645 4.300 - 2MOL1 H 2000 3.382 1.853 4.334 - 2MOL1 H 2001 3.401 1.761 4.486 - 2MOL1 H 2002 3.542 1.845 4.414 - 2MOL1 C 2003 2.220 3.783 4.207 - 2MOL1 Cl 2004 2.070 3.875 4.227 - 2MOL1 H 2005 2.286 3.805 4.291 - 2MOL1 H 2006 2.196 3.676 4.204 - 2MOL1 H 2007 2.267 3.813 4.113 - 2MOL1 C 2008 3.177 0.960 4.966 - 2MOL1 Cl 2009 3.072 1.089 5.027 - 2MOL1 H 2010 3.158 0.869 5.023 - 2MOL1 H 2011 3.155 0.943 4.861 - 2MOL1 H 2012 3.281 0.990 4.979 - 2MOL1 C 2013 3.143 2.840 2.441 - 2MOL1 Cl 2014 2.983 2.834 2.366 - 2MOL1 H 2015 3.208 2.902 2.379 - 2MOL1 H 2016 3.134 2.884 2.540 - 2MOL1 H 2017 3.183 2.739 2.447 - 2MOL1 C 2018 4.733 4.248 0.880 - 2MOL1 Cl 2019 4.783 4.202 1.043 - 2MOL1 H 2020 4.780 4.343 0.854 - 2MOL1 H 2021 4.766 4.171 0.810 - 2MOL1 H 2022 4.624 4.258 0.877 - 2MOL1 C 2023 2.124 2.871 4.468 - 2MOL1 Cl 2024 2.153 2.710 4.535 - 2MOL1 H 2025 2.204 2.938 4.500 - 2MOL1 H 2026 2.122 2.864 4.360 - 2MOL1 H 2027 2.028 2.907 4.505 - 2MOL1 C 2028 2.505 4.213 4.417 - 2MOL1 Cl 2029 2.594 4.074 4.352 - 2MOL1 H 2030 2.533 4.228 4.521 - 2MOL1 H 2031 2.531 4.302 4.359 - 2MOL1 H 2032 2.398 4.194 4.409 - 2MOL1 C 2033 4.426 5.173 2.628 - 2MOL1 Cl 2034 4.413 5.033 2.735 - 2MOL1 H 2035 4.446 5.262 2.688 - 2MOL1 H 2036 4.507 5.157 2.557 - 2MOL1 H 2037 4.331 5.186 2.575 - 2MOL1 C 2038 1.937 3.721 2.129 - 2MOL1 Cl 2039 1.798 3.637 2.198 - 2MOL1 H 2040 2.009 3.742 2.208 - 2MOL1 H 2041 1.983 3.658 2.053 - 2MOL1 H 2042 1.903 3.815 2.084 - 2MOL1 C 2043 3.492 0.808 1.005 - 2MOL1 Cl 2044 3.559 0.650 0.965 - 2MOL1 H 2045 3.390 0.795 1.044 - 2MOL1 H 2046 3.555 0.855 1.081 - 2MOL1 H 2047 3.490 0.870 0.915 - 2MOL1 C 2048 0.306 3.772 3.017 - 2MOL1 Cl 2049 0.380 3.861 3.150 - 2MOL1 H 2050 0.286 3.669 3.049 - 2MOL1 H 2051 0.212 3.820 2.989 - 2MOL1 H 2052 0.374 3.771 2.931 - 2MOL1 C 2053 3.005 2.706 4.851 - 2MOL1 Cl 2054 2.934 2.644 4.701 - 2MOL1 H 2055 2.955 2.659 4.936 - 2MOL1 H 2056 3.111 2.681 4.852 - 2MOL1 H 2057 2.992 2.814 4.855 - 2MOL1 C 2058 2.276 0.658 0.681 - 2MOL1 Cl 2059 2.136 0.611 0.583 - 2MOL1 H 2060 2.335 0.730 0.626 - 2MOL1 H 2061 2.240 0.702 0.775 - 2MOL1 H 2062 2.336 0.569 0.702 - 2MOL1 C 2063 2.944 0.317 2.232 - 2MOL1 Cl 2064 2.768 0.321 2.249 - 2MOL1 H 2065 2.976 0.213 2.221 - 2MOL1 H 2066 2.973 0.374 2.144 - 2MOL1 H 2067 2.990 0.360 2.322 - 2MOL1 C 2068 1.808 3.561 4.692 - 2MOL1 Cl 2069 1.724 3.674 4.799 - 2MOL1 H 2070 1.735 3.492 4.648 - 2MOL1 H 2071 1.859 3.617 4.613 - 2MOL1 H 2072 1.881 3.505 4.751 - 2MOL1 C 2073 0.819 2.846 0.712 - 2MOL1 Cl 2074 0.784 2.685 0.646 - 2MOL1 H 2075 0.727 2.905 0.710 - 2MOL1 H 2076 0.854 2.835 0.815 - 2MOL1 H 2077 0.895 2.894 0.651 - 2MOL1 C 2078 2.997 0.222 3.424 - 2MOL1 Cl 2079 2.947 0.058 3.381 - 2MOL1 H 2080 3.082 0.216 3.492 - 2MOL1 H 2081 3.025 0.275 3.333 - 2MOL1 H 2082 2.913 0.272 3.473 - 2MOL1 C 2083 2.126 3.037 1.117 - 2MOL1 Cl 2084 2.018 3.022 1.256 - 2MOL1 H 2085 2.182 3.130 1.125 - 2MOL1 H 2086 2.196 2.952 1.117 - 2MOL1 H 2087 2.067 3.037 1.026 - 2MOL1 C 2088 3.120 5.167 4.030 - 2MOL1 Cl 2089 3.291 5.126 4.046 - 2MOL1 H 2090 3.060 5.094 4.085 - 2MOL1 H 2091 3.103 5.267 4.069 - 2MOL1 H 2092 3.093 5.163 3.924 - 2MOL1 C 2093 0.243 0.360 4.189 - 2MOL1 Cl 2094 0.082 0.298 4.149 - 2MOL1 H 2095 0.249 0.376 4.297 - 2MOL1 H 2096 0.318 0.287 4.158 - 2MOL1 H 2097 0.259 0.454 4.136 - 2MOL1 C 2098 2.436 2.597 3.996 - 2MOL1 Cl 2099 2.344 2.692 3.879 - 2MOL1 H 2100 2.503 2.529 3.942 - 2MOL1 H 2101 2.495 2.664 4.059 - 2MOL1 H 2102 2.367 2.539 4.058 - 2MOL1 C 2103 0.736 1.520 0.256 - 2MOL1 Cl 2104 0.857 1.454 0.367 - 2MOL1 H 2105 0.786 1.567 0.172 - 2MOL1 H 2106 0.672 1.439 0.221 - 2MOL1 H 2107 0.675 1.594 0.309 - 2MOL1 C 2108 4.690 2.980 1.930 - 2MOL1 Cl 2109 4.576 3.109 1.971 - 2MOL1 H 2110 4.730 2.937 2.022 - 2MOL1 H 2111 4.637 2.902 1.874 - 2MOL1 H 2112 4.771 3.021 1.870 - 2MOL1 C 2113 3.108 3.248 0.575 - 2MOL1 Cl 2114 3.281 3.259 0.610 - 2MOL1 H 2115 3.052 3.296 0.656 - 2MOL1 H 2116 3.087 3.299 0.480 - 2MOL1 H 2117 3.079 3.143 0.567 - 2MOL1 C 2118 2.588 4.908 1.557 - 2MOL1 Cl 2119 2.619 4.735 1.576 - 2MOL1 H 2120 2.529 4.924 1.466 - 2MOL1 H 2121 2.533 4.944 1.644 - 2MOL1 H 2122 2.683 4.961 1.549 - 2MOL1 C 2123 2.670 4.080 4.849 - 2MOL1 Cl 2124 2.497 4.115 4.850 - 2MOL1 H 2125 2.686 3.979 4.811 - 2MOL1 H 2126 2.721 4.152 4.783 - 2MOL1 H 2127 2.710 4.089 4.950 - 2MOL1 C 2128 4.007 4.012 2.788 - 2MOL1 Cl 2129 4.058 4.032 2.620 - 2MOL1 H 2130 4.095 3.994 2.850 - 2MOL1 H 2131 3.956 4.103 2.821 - 2MOL1 H 2132 3.938 3.927 2.794 - 2MOL1 C 2133 2.384 1.545 2.503 - 2MOL1 Cl 2134 2.370 1.707 2.436 - 2MOL1 H 2135 2.412 1.552 2.609 - 2MOL1 H 2136 2.288 1.494 2.494 - 2MOL1 H 2137 2.461 1.490 2.448 - 2MOL1 C 2138 4.926 2.352 0.625 - 2MOL1 Cl 2139 4.904 2.526 0.647 - 2MOL1 H 2140 4.847 2.299 0.679 - 2MOL1 H 2141 4.921 2.328 0.519 - 2MOL1 H 2142 5.024 2.324 0.665 - 2MOL1 C 2143 4.254 0.589 3.253 - 2MOL1 Cl 2144 4.123 0.531 3.151 - 2MOL1 H 2145 4.302 0.674 3.204 - 2MOL1 H 2146 4.214 0.620 3.350 - 2MOL1 H 2147 4.327 0.509 3.267 - 2MOL1 C 2148 4.821 2.356 0.181 - 2MOL1 Cl 2149 4.884 2.440 0.039 - 2MOL1 H 2150 4.728 2.305 0.154 - 2MOL1 H 2151 4.894 2.282 0.214 - 2MOL1 H 2152 4.802 2.428 0.260 - 2MOL1 C 2153 0.701 3.595 5.270 - 2MOL1 Cl 2154 0.729 3.539 5.105 - 2MOL1 H 2155 0.729 3.701 5.277 - 2MOL1 H 2156 0.595 3.584 5.294 - 2MOL1 H 2157 0.762 3.536 5.339 - 2MOL1 C 2158 3.375 1.187 1.063 - 2MOL1 Cl 2159 3.512 1.262 1.146 - 2MOL1 H 2160 3.283 1.218 1.113 - 2MOL1 H 2161 3.373 1.220 0.959 - 2MOL1 H 2162 3.385 1.079 1.068 - 2MOL1 C 2163 2.756 4.452 4.689 - 2MOL1 Cl 2164 2.650 4.492 4.554 - 2MOL1 H 2165 2.816 4.366 4.662 - 2MOL1 H 2166 2.820 4.538 4.711 - 2MOL1 H 2167 2.694 4.429 4.777 - 2MOL1 C 2168 1.520 5.266 0.590 - 2MOL1 Cl 2169 1.612 5.115 0.596 - 2MOL1 H 2170 1.418 5.247 0.622 - 2MOL1 H 2171 1.567 5.339 0.657 - 2MOL1 H 2172 1.521 5.304 0.488 - 2MOL1 C 2173 1.402 3.329 4.512 - 2MOL1 Cl 2174 1.519 3.198 4.532 - 2MOL1 H 2175 1.309 3.288 4.473 - 2MOL1 H 2176 1.384 3.376 4.610 - 2MOL1 H 2177 1.443 3.403 4.443 - 2MOL1 C 2178 1.236 2.277 2.406 - 2MOL1 Cl 2179 1.114 2.244 2.283 - 2MOL1 H 2180 1.335 2.277 2.360 - 2MOL1 H 2181 1.216 2.374 2.451 - 2MOL1 H 2182 1.231 2.199 2.483 - 2MOL1 C 2183 1.355 1.408 0.590 - 2MOL1 Cl 2184 1.219 1.467 0.494 - 2MOL1 H 2185 1.448 1.433 0.539 - 2MOL1 H 2186 1.352 1.456 0.688 - 2MOL1 H 2187 1.346 1.300 0.602 - 2MOL1 C 2188 0.329 5.207 3.270 - 2MOL1 Cl 2189 0.209 5.229 3.143 - 2MOL1 H 2190 0.417 5.158 3.227 - 2MOL1 H 2191 0.357 5.304 3.311 - 2MOL1 H 2192 0.287 5.144 3.348 - 2MOL1 C 2193 2.826 3.981 0.326 - 2MOL1 Cl 2194 2.802 4.031 0.158 - 2MOL1 H 2195 2.922 3.930 0.334 - 2MOL1 H 2196 2.825 4.069 0.390 - 2MOL1 H 2197 2.746 3.913 0.354 - 2MOL1 C 2198 5.070 1.913 0.885 - 2MOL1 Cl 2199 5.169 1.787 0.959 - 2MOL1 H 2200 5.119 1.948 0.793 - 2MOL1 H 2201 4.972 1.872 0.860 - 2MOL1 H 2202 5.059 1.996 0.955 - 2MOL1 C 2203 3.252 4.785 4.085 - 2MOL1 Cl 2204 3.413 4.828 4.025 - 2MOL1 H 2205 3.177 4.842 4.030 - 2MOL1 H 2206 3.236 4.678 4.070 - 2MOL1 H 2207 3.246 4.809 4.191 - 2MOL1 C 2208 0.362 3.239 3.464 - 2MOL1 Cl 2209 0.419 3.297 3.307 - 2MOL1 H 2210 0.367 3.130 3.465 - 2MOL1 H 2211 0.426 3.280 3.542 - 2MOL1 H 2212 0.259 3.272 3.479 - 2MOL1 C 2213 2.886 0.469 1.901 - 2MOL1 Cl 2214 2.800 0.535 2.041 - 2MOL1 H 2215 2.831 0.384 1.862 - 2MOL1 H 2216 2.895 0.547 1.825 - 2MOL1 H 2217 2.986 0.437 1.933 - 2MOL1 C 2218 4.854 5.010 4.369 - 2MOL1 Cl 2219 4.879 5.131 4.243 - 2MOL1 H 2220 4.849 4.911 4.322 - 2MOL1 H 2221 4.938 5.014 4.438 - 2MOL1 H 2222 4.761 5.031 4.421 - 2MOL1 C 2223 4.035 1.005 2.039 - 2MOL1 Cl 2224 4.145 0.868 2.018 - 2MOL1 H 2225 3.964 0.981 2.119 - 2MOL1 H 2226 4.092 1.094 2.066 - 2MOL1 H 2227 3.981 1.022 1.946 - 2MOL1 C 2228 2.295 4.765 2.412 - 2MOL1 Cl 2229 2.408 4.638 2.362 - 2MOL1 H 2230 2.193 4.733 2.388 - 2MOL1 H 2231 2.304 4.781 2.519 - 2MOL1 H 2232 2.319 4.857 2.358 - 2MOL1 C 2233 2.353 2.670 0.816 - 2MOL1 Cl 2234 2.189 2.640 0.756 - 2MOL1 H 2235 2.348 2.736 0.903 - 2MOL1 H 2236 2.399 2.575 0.844 - 2MOL1 H 2237 2.412 2.718 0.737 - 2MOL1 C 2238 2.229 4.745 0.456 - 2MOL1 Cl 2239 2.061 4.800 0.445 - 2MOL1 H 2240 2.239 4.679 0.543 - 2MOL1 H 2241 2.255 4.690 0.365 - 2MOL1 H 2242 2.294 4.831 0.468 - 2MOL1 C 2243 3.634 1.214 2.334 - 2MOL1 Cl 2244 3.466 1.186 2.382 - 2MOL1 H 2245 3.700 1.182 2.415 - 2MOL1 H 2246 3.655 1.156 2.244 - 2MOL1 H 2247 3.648 1.320 2.313 - 2MOL1 C 2248 3.706 4.007 0.809 - 2MOL1 Cl 2249 3.625 4.162 0.828 - 2MOL1 H 2250 3.733 3.993 0.704 - 2MOL1 H 2251 3.797 4.005 0.870 - 2MOL1 H 2252 3.639 3.927 0.840 - 2MOL1 C 2253 1.733 4.299 2.169 - 2MOL1 Cl 2254 1.788 4.436 2.072 - 2MOL1 H 2255 1.746 4.207 2.111 - 2MOL1 H 2256 1.793 4.294 2.260 - 2MOL1 H 2257 1.628 4.313 2.194 - 2MOL1 C 2258 5.079 2.828 3.000 - 2MOL1 Cl 2259 4.928 2.736 2.995 - 2MOL1 H 2260 5.145 2.791 2.922 - 2MOL1 H 2261 5.057 2.934 2.985 - 2MOL1 H 2262 5.126 2.813 3.098 - 2MOL1 C 2263 1.534 1.265 2.234 - 2MOL1 Cl 2264 1.619 1.179 2.363 - 2MOL1 H 2265 1.483 1.351 2.276 - 2MOL1 H 2266 1.607 1.298 2.159 - 2MOL1 H 2267 1.462 1.197 2.188 - 2MOL1 C 2268 0.102 0.499 1.465 - 2MOL1 Cl 2269 0.141 0.599 1.606 - 2MOL1 H 2270 0.047 0.411 1.498 - 2MOL1 H 2271 0.041 0.558 1.396 - 2MOL1 H 2272 0.195 0.469 1.417 - 2MOL1 C 2273 1.064 4.258 0.213 - 2MOL1 Cl 2274 0.928 4.203 0.312 - 2MOL1 H 2275 1.041 4.357 0.174 - 2MOL1 H 2276 1.154 4.263 0.275 - 2MOL1 H 2277 1.079 4.188 0.131 - 2MOL1 C 2278 3.079 2.689 0.890 - 2MOL1 Cl 2279 2.940 2.665 0.997 - 2MOL1 H 2280 3.151 2.609 0.906 - 2MOL1 H 2281 3.045 2.688 0.786 - 2MOL1 H 2282 3.125 2.786 0.912 - 2MOL1 C 2283 0.582 2.007 2.519 - 2MOL1 Cl 2284 0.630 1.845 2.465 - 2MOL1 H 2285 0.533 1.999 2.616 - 2MOL1 H 2286 0.671 2.069 2.528 - 2MOL1 H 2287 0.514 2.050 2.446 - 2MOL1 C 2288 2.612 0.751 5.014 - 2MOL1 Cl 2289 2.703 0.902 5.000 - 2MOL1 H 2290 2.636 0.704 5.110 - 2MOL1 H 2291 2.505 0.773 5.009 - 2MOL1 H 2292 2.641 0.684 4.933 - 2MOL1 C 2293 0.390 4.345 4.234 - 2MOL1 Cl 2294 0.478 4.216 4.316 - 2MOL1 H 2295 0.452 4.436 4.233 - 2MOL1 H 2296 0.368 4.314 4.132 - 2MOL1 H 2297 0.297 4.365 4.288 - 2MOL1 C 2298 5.094 4.013 1.538 - 2MOL1 Cl 2299 5.056 3.949 1.698 - 2MOL1 H 2300 5.042 4.109 1.525 - 2MOL1 H 2301 5.202 4.028 1.530 - 2MOL1 H 2302 5.060 3.942 1.462 - 2MOL1 C 2303 2.652 2.328 0.458 - 2MOL1 Cl 2304 2.779 2.359 0.340 - 2MOL1 H 2305 2.675 2.236 0.513 - 2MOL1 H 2306 2.646 2.412 0.527 - 2MOL1 H 2307 2.556 2.316 0.406 - 2MOL1 C 2308 5.221 5.050 3.621 - 2MOL1 Cl 2309 5.275 5.119 3.467 - 2MOL1 H 2310 5.213 4.942 3.610 - 2MOL1 H 2311 5.295 5.074 3.698 - 2MOL1 H 2312 5.124 5.092 3.647 - 2MOL1 C 2313 3.308 2.462 2.159 - 2MOL1 Cl 2314 3.294 2.317 2.259 - 2MOL1 H 2315 3.352 2.543 2.219 - 2MOL1 H 2316 3.373 2.440 2.074 - 2MOL1 H 2317 3.209 2.492 2.124 - 2MOL1 C 2318 4.109 1.270 5.231 - 2MOL1 Cl 2319 3.973 1.160 5.252 - 2MOL1 H 2320 4.072 1.372 5.221 - 2MOL1 H 2321 4.175 1.263 5.317 - 2MOL1 H 2322 4.164 1.242 5.140 - 2MOL1 C 2323 1.127 2.022 4.548 - 2MOL1 Cl 2324 1.104 1.879 4.649 - 2MOL1 H 2325 1.187 2.095 4.602 - 2MOL1 H 2326 1.179 1.993 4.456 - 2MOL1 H 2327 1.030 2.065 4.523 - 2MOL1 C 2328 0.414 0.360 2.156 - 2MOL1 Cl 2329 0.415 0.299 1.990 - 2MOL1 H 2330 0.466 0.289 2.220 - 2MOL1 H 2331 0.464 0.456 2.159 - 2MOL1 H 2332 0.310 0.370 2.189 - 2MOL1 C 2333 3.832 0.431 1.082 - 2MOL1 Cl 2334 3.725 0.291 1.095 - 2MOL1 H 2335 3.835 0.464 0.978 - 2MOL1 H 2336 3.793 0.511 1.146 - 2MOL1 H 2337 3.932 0.403 1.116 - 2MOL1 C 2338 3.161 2.274 3.643 - 2MOL1 Cl 2339 3.240 2.428 3.680 - 2MOL1 H 2340 3.169 2.255 3.536 - 2MOL1 H 2341 3.210 2.194 3.699 - 2MOL1 H 2342 3.055 2.281 3.671 - 2MOL1 C 2343 3.752 2.896 3.578 - 2MOL1 Cl 2344 3.715 2.976 3.425 - 2MOL1 H 2345 3.773 2.791 3.560 - 2MOL1 H 2346 3.840 2.944 3.623 - 2MOL1 H 2347 3.667 2.906 3.645 - 2MOL1 C 2348 3.235 4.468 1.763 - 2MOL1 Cl 2349 3.325 4.592 1.852 - 2MOL1 H 2350 3.231 4.496 1.658 - 2MOL1 H 2351 3.286 4.372 1.774 - 2MOL1 H 2352 3.134 4.462 1.804 - 2MOL1 C 2353 0.498 1.314 4.232 - 2MOL1 Cl 2354 0.644 1.377 4.156 - 2MOL1 H 2355 0.475 1.216 4.189 - 2MOL1 H 2356 0.515 1.304 4.340 - 2MOL1 H 2357 0.415 1.382 4.214 - 2MOL1 C 2358 0.381 1.889 1.640 - 2MOL1 Cl 2359 0.548 1.919 1.687 - 2MOL1 H 2360 0.348 1.794 1.684 - 2MOL1 H 2361 0.318 1.970 1.677 - 2MOL1 H 2362 0.375 1.884 1.531 - 2MOL1 C 2363 0.870 3.690 0.071 - 2MOL1 Cl 2364 0.848 3.851 0.003 - 2MOL1 H 2365 0.929 3.697 0.162 - 2MOL1 H 2366 0.772 3.646 0.093 - 2MOL1 H 2367 0.923 3.627 -0.002 - 2MOL1 C 2368 3.569 1.271 1.531 - 2MOL1 Cl 2369 3.717 1.273 1.434 - 2MOL1 H 2370 3.500 1.347 1.493 - 2MOL1 H 2371 3.523 1.172 1.523 - 2MOL1 H 2372 3.594 1.292 1.635 - 2MOL1 C 2373 3.524 1.689 4.770 - 2MOL1 Cl 2374 3.432 1.839 4.791 - 2MOL1 H 2375 3.457 1.604 4.785 - 2MOL1 H 2376 3.566 1.686 4.670 - 2MOL1 H 2377 3.605 1.686 4.844 - 2MOL1 C 2378 0.664 3.997 4.309 - 2MOL1 Cl 2379 0.766 4.133 4.360 - 2MOL1 H 2380 0.726 3.925 4.256 - 2MOL1 H 2381 0.619 3.951 4.397 - 2MOL1 H 2382 0.586 4.035 4.243 - 2MOL1 C 2383 3.613 3.211 5.211 - 2MOL1 Cl 2384 3.674 3.330 5.095 - 2MOL1 H 2385 3.670 3.220 5.304 - 2MOL1 H 2386 3.507 3.231 5.230 - 2MOL1 H 2387 3.626 3.111 5.169 - 2MOL1 C 2388 0.921 2.721 1.502 - 2MOL1 Cl 2389 1.025 2.821 1.604 - 2MOL1 H 2390 0.848 2.670 1.565 - 2MOL1 H 2391 0.869 2.785 1.430 - 2MOL1 H 2392 0.983 2.648 1.449 - 2MOL1 C 2393 4.406 5.105 5.220 - 2MOL1 Cl 2394 4.506 5.002 5.322 - 2MOL1 H 2395 4.455 5.203 5.209 - 2MOL1 H 2396 4.395 5.059 5.121 - 2MOL1 H 2397 4.308 5.118 5.266 - 2MOL1 C 2398 4.401 1.121 0.297 - 2MOL1 Cl 2399 4.261 1.018 0.267 - 2MOL1 H 2400 4.453 1.140 0.203 - 2MOL1 H 2401 4.368 1.215 0.341 - 2MOL1 H 2402 4.469 1.069 0.366 - 2MOL1 C 2403 3.096 0.820 3.526 - 2MOL1 Cl 2404 3.218 0.876 3.411 - 2MOL1 H 2405 2.997 0.848 3.489 - 2MOL1 H 2406 3.103 0.711 3.535 - 2MOL1 H 2407 3.114 0.867 3.623 - 2MOL1 C 2408 4.369 1.400 4.946 - 2MOL1 Cl 2409 4.426 1.387 5.113 - 2MOL1 H 2410 4.344 1.300 4.909 - 2MOL1 H 2411 4.281 1.464 4.943 - 2MOL1 H 2412 4.448 1.444 4.884 - 2MOL1 C 2413 4.781 2.156 3.815 - 2MOL1 Cl 2414 4.824 2.007 3.901 - 2MOL1 H 2415 4.817 2.150 3.713 - 2MOL1 H 2416 4.672 2.168 3.816 - 2MOL1 H 2417 4.828 2.241 3.866 - 2MOL1 C 2418 3.364 0.766 3.814 - 2MOL1 Cl 2419 3.410 0.613 3.890 - 2MOL1 H 2420 3.366 0.845 3.890 - 2MOL1 H 2421 3.435 0.789 3.734 - 2MOL1 H 2422 3.263 0.756 3.773 - 2MOL1 C 2423 3.922 3.747 1.610 - 2MOL1 Cl 2424 3.936 3.823 1.450 - 2MOL1 H 2425 3.860 3.658 1.602 - 2MOL1 H 2426 4.022 3.720 1.645 - 2MOL1 H 2427 3.876 3.818 1.679 - 2MOL1 C 2428 0.521 0.140 1.367 - 2MOL1 Cl 2429 0.500 0.272 1.252 - 2MOL1 H 2430 0.586 0.064 1.323 - 2MOL1 H 2431 0.566 0.179 1.459 - 2MOL1 H 2432 0.423 0.096 1.389 - 2MOL1 C 2433 2.172 3.967 3.703 - 2MOL1 Cl 2434 2.094 4.102 3.619 - 2MOL1 H 2435 2.277 3.992 3.721 - 2MOL1 H 2436 2.121 3.949 3.798 - 2MOL1 H 2437 2.166 3.877 3.640 - 2MOL1 C 2438 4.522 3.962 1.333 - 2MOL1 Cl 2439 4.677 3.989 1.414 - 2MOL1 H 2440 4.478 3.870 1.370 - 2MOL1 H 2441 4.456 4.046 1.354 - 2MOL1 H 2442 4.540 3.955 1.226 - 2MOL1 C 2443 3.108 4.369 4.598 - 2MOL1 Cl 2444 3.177 4.207 4.585 - 2MOL1 H 2445 3.037 4.384 4.516 - 2MOL1 H 2446 3.055 4.378 4.694 - 2MOL1 H 2447 3.188 4.443 4.593 - 2MOL1 C 2448 2.043 1.863 4.814 - 2MOL1 Cl 2449 2.192 1.772 4.788 - 2MOL1 H 2450 2.023 1.868 4.921 - 2MOL1 H 2451 2.055 1.963 4.773 - 2MOL1 H 2452 1.961 1.812 4.764 - 2MOL1 C 2453 1.494 3.474 2.106 - 2MOL1 Cl 2454 1.405 3.603 2.024 - 2MOL1 H 2455 1.593 3.464 2.061 - 2MOL1 H 2456 1.503 3.499 2.212 - 2MOL1 H 2457 1.439 3.380 2.094 - 2MOL1 C 2458 1.795 0.116 1.489 - 2MOL1 Cl 2459 1.940 0.168 1.575 - 2MOL1 H 2460 1.750 0.031 1.542 - 2MOL1 H 2461 1.724 0.199 1.485 - 2MOL1 H 2462 1.823 0.086 1.388 - 2MOL1 C 2463 4.216 4.396 3.770 - 2MOL1 Cl 2464 4.076 4.405 3.877 - 2MOL1 H 2465 4.252 4.292 3.767 - 2MOL1 H 2466 4.187 4.427 3.669 - 2MOL1 H 2467 4.295 4.461 3.808 - 2MOL1 C 2468 0.721 0.993 3.833 - 2MOL1 Cl 2469 0.664 0.853 3.926 - 2MOL1 H 2470 0.692 1.084 3.885 - 2MOL1 H 2471 0.829 0.988 3.824 - 2MOL1 H 2472 0.675 0.990 3.734 - 2MOL1 C 2473 1.672 4.460 0.704 - 2MOL1 Cl 2474 1.790 4.541 0.601 - 2MOL1 H 2475 1.625 4.380 0.647 - 2MOL1 H 2476 1.724 4.419 0.791 - 2MOL1 H 2477 1.597 4.532 0.736 - 2MOL1 C 2478 3.245 0.431 0.089 - 2MOL1 Cl 2479 3.271 0.315 0.220 - 2MOL1 H 2480 3.340 0.482 0.068 - 2MOL1 H 2481 3.212 0.377 0.000 - 2MOL1 H 2482 3.170 0.503 0.120 - 2MOL1 C 2483 3.854 0.899 3.276 - 2MOL1 Cl 2484 3.725 0.909 3.397 - 2MOL1 H 2485 3.950 0.895 3.327 - 2MOL1 H 2486 3.839 0.810 3.216 - 2MOL1 H 2487 3.850 0.988 3.212 - 2MOL1 C 2488 0.155 4.638 4.004 - 2MOL1 Cl 2489 0.023 4.544 3.935 - 2MOL1 H 2490 0.184 4.716 3.933 - 2MOL1 H 2491 0.123 4.683 4.098 - 2MOL1 H 2492 0.240 4.572 4.022 - 2MOL1 C 2493 4.424 1.699 5.171 - 2MOL1 Cl 2494 4.390 1.739 5.340 - 2MOL1 H 2495 4.331 1.676 5.120 - 2MOL1 H 2496 4.472 1.785 5.124 - 2MOL1 H 2497 4.491 1.612 5.168 - 2MOL1 C 2498 0.427 0.684 2.830 - 2MOL1 Cl 2499 0.458 0.566 2.702 - 2MOL1 H 2500 0.466 0.781 2.799 - 2MOL1 H 2501 0.319 0.691 2.846 - 2MOL1 H 2502 0.477 0.651 2.921 - 2MOL1 C 2503 0.441 2.183 2.083 - 2MOL1 Cl 2504 0.484 2.016 2.122 - 2MOL1 H 2505 0.483 2.209 1.986 - 2MOL1 H 2506 0.332 2.191 2.079 - 2MOL1 H 2507 0.480 2.249 2.160 - 2MOL1 C 2508 3.668 2.216 1.659 - 2MOL1 Cl 2509 3.759 2.356 1.716 - 2MOL1 H 2510 3.594 2.188 1.734 - 2MOL1 H 2511 3.618 2.241 1.565 - 2MOL1 H 2512 3.737 2.132 1.643 - 2MOL1 C 2513 2.591 0.896 4.330 - 2MOL1 Cl 2514 2.722 0.792 4.386 - 2MOL1 H 2515 2.495 0.853 4.361 - 2MOL1 H 2516 2.603 0.995 4.374 - 2MOL1 H 2517 2.594 0.902 4.221 - 2MOL1 C 2518 4.661 2.536 4.960 - 2MOL1 Cl 2519 4.832 2.490 4.960 - 2MOL1 H 2520 4.652 2.637 4.919 - 2MOL1 H 2521 4.605 2.466 4.898 - 2MOL1 H 2522 4.623 2.534 5.062 - 2MOL1 C 2523 3.823 0.762 2.847 - 2MOL1 Cl 2524 3.972 0.796 2.937 - 2MOL1 H 2525 3.797 0.850 2.788 - 2MOL1 H 2526 3.840 0.677 2.782 - 2MOL1 H 2527 3.743 0.740 2.918 - 2MOL1 C 2528 3.293 2.095 3.303 - 2MOL1 Cl 2529 3.163 2.034 3.406 - 2MOL1 H 2530 3.389 2.069 3.347 - 2MOL1 H 2531 3.284 2.050 3.204 - 2MOL1 H 2532 3.284 2.204 3.295 - 2MOL1 C 2533 3.877 1.732 1.424 - 2MOL1 Cl 2534 3.782 1.656 1.551 - 2MOL1 H 2535 3.900 1.658 1.347 - 2MOL1 H 2536 3.820 1.814 1.380 - 2MOL1 H 2537 3.970 1.770 1.467 - 2MOL1 C 2538 0.414 3.459 1.608 - 2MOL1 Cl 2539 0.358 3.537 1.460 - 2MOL1 H 2540 0.380 3.518 1.694 - 2MOL1 H 2541 0.373 3.358 1.614 - 2MOL1 H 2542 0.523 3.455 1.607 - 2MOL1 C 2543 2.485 3.691 4.751 - 2MOL1 Cl 2544 2.501 3.866 4.733 - 2MOL1 H 2545 2.452 3.648 4.656 - 2MOL1 H 2546 2.582 3.649 4.779 - 2MOL1 H 2547 2.411 3.670 4.829 - 2MOL1 C 2548 1.922 1.655 1.902 - 2MOL1 Cl 2549 2.006 1.770 2.005 - 2MOL1 H 2550 1.831 1.621 1.952 - 2MOL1 H 2551 1.897 1.703 1.807 - 2MOL1 H 2552 1.987 1.569 1.883 - 2MOL1 C 2553 4.628 2.612 0.348 - 2MOL1 Cl 2554 4.678 2.518 0.490 - 2MOL1 H 2555 4.607 2.543 0.266 - 2MOL1 H 2556 4.538 2.669 0.373 - 2MOL1 H 2557 4.709 2.680 0.320 - 2MOL1 C 2558 3.101 4.605 3.574 - 2MOL1 Cl 2559 3.188 4.651 3.427 - 2MOL1 H 2560 3.014 4.670 3.586 - 2MOL1 H 2561 3.070 4.501 3.566 - 2MOL1 H 2562 3.168 4.618 3.660 - 2MOL1 C 2563 5.060 3.853 5.212 - 2MOL1 Cl 2564 5.222 3.868 5.144 - 2MOL1 H 2565 4.998 3.794 5.144 - 2MOL1 H 2566 5.067 3.802 5.309 - 2MOL1 H 2567 5.018 3.952 5.225 - 2MOL1 C 2568 1.190 2.678 3.332 - 2MOL1 Cl 2569 1.085 2.607 3.455 - 2MOL1 H 2570 1.203 2.606 3.250 - 2MOL1 H 2571 1.144 2.770 3.294 - 2MOL1 H 2572 1.287 2.700 3.377 - 2MOL1 C 2573 2.538 2.803 1.299 - 2MOL1 Cl 2574 2.418 2.849 1.421 - 2MOL1 H 2575 2.488 2.753 1.216 - 2MOL1 H 2576 2.589 2.893 1.263 - 2MOL1 H 2577 2.611 2.735 1.344 - 2MOL1 C 2578 0.096 3.583 3.589 - 2MOL1 Cl 2579 0.000 3.440 3.553 - 2MOL1 H 2580 0.092 3.603 3.696 - 2MOL1 H 2581 0.200 3.565 3.559 - 2MOL1 H 2582 0.056 3.668 3.534 - 2MOL1 C 2583 2.471 4.872 3.311 - 2MOL1 Cl 2584 2.370 4.999 3.381 - 2MOL1 H 2585 2.539 4.916 3.239 - 2MOL1 H 2586 2.527 4.823 3.391 - 2MOL1 H 2587 2.406 4.799 3.261 - 2MOL1 C 2588 5.014 2.747 4.230 - 2MOL1 Cl 2589 5.109 2.616 4.157 - 2MOL1 H 2590 4.971 2.808 4.150 - 2MOL1 H 2591 4.935 2.704 4.291 - 2MOL1 H 2592 5.080 2.808 4.292 - 2MOL1 C 2593 2.602 2.218 3.557 - 2MOL1 Cl 2594 2.455 2.290 3.491 - 2MOL1 H 2595 2.651 2.291 3.622 - 2MOL1 H 2596 2.577 2.129 3.614 - 2MOL1 H 2597 2.669 2.192 3.474 - 2MOL1 C 2598 1.938 0.894 4.017 - 2MOL1 Cl 2599 1.925 0.731 3.952 - 2MOL1 H 2600 1.903 0.965 3.942 - 2MOL1 H 2601 1.877 0.902 4.107 - 2MOL1 H 2602 2.043 0.915 4.040 - 2MOL1 C 2603 0.874 0.380 0.856 - 2MOL1 Cl 2604 1.040 0.329 0.890 - 2MOL1 H 2605 0.826 0.410 0.950 - 2MOL1 H 2606 0.876 0.464 0.787 - 2MOL1 H 2607 0.820 0.296 0.812 - 2MOL1 C 2608 4.183 1.425 3.686 - 2MOL1 Cl 2609 4.054 1.484 3.581 - 2MOL1 H 2610 4.139 1.369 3.768 - 2MOL1 H 2611 4.250 1.360 3.628 - 2MOL1 H 2612 4.239 1.510 3.724 - 2MOL1 C 2613 3.217 4.954 3.438 - 2MOL1 Cl 2614 3.299 5.106 3.397 - 2MOL1 H 2615 3.112 4.975 3.459 - 2MOL1 H 2616 3.226 4.885 3.353 - 2MOL1 H 2617 3.265 4.910 3.526 - 2MOL1 C 2618 2.214 2.560 3.078 - 2MOL1 Cl 2619 2.107 2.464 3.181 - 2MOL1 H 2620 2.153 2.626 3.016 - 2MOL1 H 2621 2.281 2.619 3.141 - 2MOL1 H 2622 2.272 2.492 3.015 - 2MOL1 C 2623 1.448 0.672 5.262 - 2MOL1 Cl 2624 1.567 0.565 5.337 - 2MOL1 H 2625 1.390 0.722 5.340 - 2MOL1 H 2626 1.500 0.746 5.201 - 2MOL1 H 2627 1.381 0.612 5.199 - 2MOL1 C 2628 2.211 4.448 4.388 - 2MOL1 Cl 2629 2.181 4.412 4.559 - 2MOL1 H 2630 2.116 4.455 4.336 - 2MOL1 H 2631 2.266 4.542 4.381 - 2MOL1 H 2632 2.271 4.367 4.345 - 2MOL1 C 2633 0.745 3.842 5.015 - 2MOL1 Cl 2634 0.865 3.756 5.112 - 2MOL1 H 2635 0.706 3.926 5.072 - 2MOL1 H 2636 0.793 3.879 4.923 - 2MOL1 H 2637 0.664 3.773 4.990 - 2MOL1 C 2638 5.134 3.067 1.872 - 2MOL1 Cl 2639 4.984 2.994 1.813 - 2MOL1 H 2640 5.176 3.130 1.794 - 2MOL1 H 2641 5.111 3.128 1.960 - 2MOL1 H 2642 5.204 2.988 1.899 - 2MOL1 C 2643 3.366 1.218 3.604 - 2MOL1 Cl 2644 3.240 1.100 3.566 - 2MOL1 H 2645 3.373 1.229 3.713 - 2MOL1 H 2646 3.462 1.183 3.564 - 2MOL1 H 2647 3.340 1.314 3.559 - 2MOL1 C 2648 1.509 0.070 1.265 - 2MOL1 Cl 2649 1.528 0.037 1.438 - 2MOL1 H 2650 1.599 0.036 1.213 - 2MOL1 H 2651 1.422 0.016 1.228 - 2MOL1 H 2652 1.495 0.177 1.251 - 2MOL1 C 2653 2.766 2.925 3.905 - 2MOL1 Cl 2654 2.717 3.092 3.936 - 2MOL1 H 2655 2.872 2.923 3.879 - 2MOL1 H 2656 2.749 2.865 3.995 - 2MOL1 H 2657 2.707 2.885 3.822 - 2MOL1 C 2658 5.140 3.361 1.234 - 2MOL1 Cl 2659 5.190 3.406 1.397 - 2MOL1 H 2660 5.031 3.350 1.232 - 2MOL1 H 2661 5.170 3.439 1.164 - 2MOL1 H 2662 5.187 3.266 1.207 - 2MOL1 C 2663 1.870 0.261 0.162 - 2MOL1 Cl 2664 2.020 0.270 0.256 - 2MOL1 H 2665 1.884 0.192 0.078 - 2MOL1 H 2666 1.790 0.224 0.227 - 2MOL1 H 2667 1.845 0.360 0.125 - 2MOL1 C 2668 1.088 1.917 2.983 - 2MOL1 Cl 2669 1.048 1.919 3.155 - 2MOL1 H 2670 1.196 1.921 2.972 - 2MOL1 H 2671 1.049 1.826 2.938 - 2MOL1 H 2672 1.042 2.004 2.935 - 2MOL1 C 2673 2.712 3.899 2.457 - 2MOL1 Cl 2674 2.707 3.795 2.600 - 2MOL1 H 2675 2.745 3.999 2.486 - 2MOL1 H 2676 2.781 3.857 2.384 - 2MOL1 H 2677 2.611 3.904 2.413 - 2MOL1 C 2678 1.479 0.637 2.942 - 2MOL1 Cl 2679 1.626 0.558 2.999 - 2MOL1 H 2680 1.438 0.698 3.022 - 2MOL1 H 2681 1.503 0.700 2.856 - 2MOL1 H 2682 1.407 0.561 2.913 - 2MOL1 C 2683 5.126 5.029 2.781 - 2MOL1 Cl 2684 5.011 5.006 2.913 - 2MOL1 H 2685 5.107 4.954 2.704 - 2MOL1 H 2686 5.113 5.129 2.739 - 2MOL1 H 2687 5.227 5.017 2.820 - 2MOL1 C 2688 2.647 3.926 3.269 - 2MOL1 Cl 2689 2.661 3.790 3.157 - 2MOL1 H 2690 2.599 4.010 3.218 - 2MOL1 H 2691 2.587 3.896 3.355 - 2MOL1 H 2692 2.747 3.955 3.302 - 2MOL1 C 2693 5.041 5.060 0.206 - 2MOL1 Cl 2694 5.036 5.054 0.383 - 2MOL1 H 2695 4.985 4.975 0.166 - 2MOL1 H 2696 4.995 5.154 0.173 - 2MOL1 H 2697 5.145 5.055 0.173 - 2MOL1 C 2698 1.515 4.065 5.175 - 2MOL1 Cl 2699 1.555 4.009 5.337 - 2MOL1 H 2700 1.523 3.982 5.105 - 2MOL1 H 2701 1.413 4.104 5.174 - 2MOL1 H 2702 1.586 4.144 5.146 - 2MOL1 C 2703 0.449 1.941 3.492 - 2MOL1 Cl 2704 0.447 1.960 3.668 - 2MOL1 H 2705 0.359 1.888 3.461 - 2MOL1 H 2706 0.452 2.040 3.446 - 2MOL1 H 2707 0.538 1.884 3.464 - 2MOL1 C 2708 4.637 0.444 4.831 - 2MOL1 Cl 2709 4.527 0.372 4.713 - 2MOL1 H 2710 4.625 0.552 4.830 - 2MOL1 H 2711 4.614 0.405 4.930 - 2MOL1 H 2712 4.740 0.418 4.804 - 2MOL1 C 2713 4.300 2.404 2.525 - 2MOL1 Cl 2714 4.345 2.572 2.493 - 2MOL1 H 2715 4.343 2.373 2.620 - 2MOL1 H 2716 4.191 2.397 2.530 - 2MOL1 H 2717 4.338 2.341 2.444 - 2MOL1 C 2718 3.476 4.692 1.632 - 2MOL1 Cl 2719 3.573 4.683 1.780 - 2MOL1 H 2720 3.529 4.753 1.559 - 2MOL1 H 2721 3.461 4.592 1.593 - 2MOL1 H 2722 3.380 4.738 1.656 - 2MOL1 C 2723 5.212 5.227 0.722 - 2MOL1 Cl 2724 5.210 5.085 0.827 - 2MOL1 H 2725 5.110 5.248 0.689 - 2MOL1 H 2726 5.252 5.312 0.778 - 2MOL1 H 2727 5.276 5.207 0.635 - 2MOL1 C 2728 3.992 5.154 0.244 - 2MOL1 Cl 2729 3.967 5.320 0.189 - 2MOL1 H 2730 4.098 5.130 0.239 - 2MOL1 H 2731 3.956 5.145 0.346 - 2MOL1 H 2732 3.935 5.087 0.179 - 2MOL1 C 2733 0.502 5.265 2.446 - 2MOL1 Cl 2734 0.631 5.339 2.351 - 2MOL1 H 2735 0.419 5.240 2.380 - 2MOL1 H 2736 0.540 5.174 2.494 - 2MOL1 H 2737 0.469 5.335 2.522 - 2MOL1 C 2738 2.873 5.158 4.400 - 2MOL1 Cl 2739 2.787 5.028 4.483 - 2MOL1 H 2740 2.925 5.116 4.313 - 2MOL1 H 2741 2.801 5.233 4.367 - 2MOL1 H 2742 2.945 5.203 4.468 - 2MOL1 C 2743 4.410 4.200 1.823 - 2MOL1 Cl 2744 4.504 4.332 1.891 - 2MOL1 H 2745 4.321 4.183 1.885 - 2MOL1 H 2746 4.380 4.225 1.721 - 2MOL1 H 2747 4.471 4.109 1.822 - 2MOL1 C 2748 3.297 3.688 4.909 - 2MOL1 Cl 2749 3.356 3.819 4.807 - 2MOL1 H 2750 3.312 3.593 4.857 - 2MOL1 H 2751 3.352 3.688 5.003 - 2MOL1 H 2752 3.190 3.702 4.928 - 2MOL1 C 2753 2.732 0.527 4.381 - 2MOL1 Cl 2754 2.821 0.626 4.264 - 2MOL1 H 2755 2.778 0.428 4.385 - 2MOL1 H 2756 2.738 0.574 4.479 - 2MOL1 H 2757 2.628 0.519 4.349 - 2MOL1 C 2758 3.360 3.356 1.807 - 2MOL1 Cl 2759 3.343 3.196 1.880 - 2MOL1 H 2760 3.387 3.428 1.885 - 2MOL1 H 2761 3.437 3.353 1.731 - 2MOL1 H 2762 3.264 3.385 1.763 - 2MOL1 C 2763 0.144 3.021 3.654 - 2MOL1 Cl 2764 0.001 2.996 3.755 - 2MOL1 H 2765 0.233 2.988 3.709 - 2MOL1 H 2766 0.134 2.962 3.562 - 2MOL1 H 2767 0.153 3.127 3.630 - 2MOL1 C 2768 1.503 3.851 3.116 - 2MOL1 Cl 2769 1.334 3.885 3.079 - 2MOL1 H 2770 1.562 3.942 3.099 - 2MOL1 H 2771 1.512 3.820 3.220 - 2MOL1 H 2772 1.539 3.771 3.050 - 2MOL1 C 2773 2.838 4.225 1.714 - 2MOL1 Cl 2774 2.839 4.393 1.768 - 2MOL1 H 2775 2.829 4.160 1.801 - 2MOL1 H 2776 2.753 4.210 1.647 - 2MOL1 H 2777 2.931 4.204 1.661 - 2MOL1 C 2778 5.161 1.664 2.950 - 2MOL1 Cl 2779 5.194 1.557 3.087 - 2MOL1 H 2780 5.247 1.664 2.883 - 2MOL1 H 2781 5.073 1.627 2.897 - 2MOL1 H 2782 5.142 1.765 2.987 - 2MOL1 C 2783 4.454 3.487 3.040 - 2MOL1 Cl 2784 4.350 3.568 2.922 - 2MOL1 H 2785 4.391 3.440 3.116 - 2MOL1 H 2786 4.514 3.412 2.990 - 2MOL1 H 2787 4.518 3.562 3.087 - 2MOL1 C 2788 2.766 4.916 2.654 - 2MOL1 Cl 2789 2.664 4.813 2.754 - 2MOL1 H 2790 2.838 4.968 2.717 - 2MOL1 H 2791 2.819 4.854 2.581 - 2MOL1 H 2792 2.703 4.989 2.602 - 2MOL1 C 2793 3.051 3.196 2.446 - 2MOL1 Cl 2794 3.158 3.245 2.577 - 2MOL1 H 2795 3.110 3.180 2.355 - 2MOL1 H 2796 3.001 3.103 2.474 - 2MOL1 H 2797 2.977 3.275 2.428 - 2MOL1 C 2798 1.906 3.525 4.165 - 2MOL1 Cl 2799 2.051 3.438 4.216 - 2MOL1 H 2800 1.889 3.609 4.233 - 2MOL1 H 2801 1.920 3.562 4.063 - 2MOL1 H 2802 1.820 3.457 4.168 - 2MOL1 C 2803 5.076 1.697 0.599 - 2MOL1 Cl 2804 5.182 1.746 0.731 - 2MOL1 H 2805 4.974 1.728 0.622 - 2MOL1 H 2806 5.109 1.745 0.506 - 2MOL1 H 2807 5.080 1.588 0.588 - 2MOL1 C 2808 2.056 3.051 2.108 - 2MOL1 Cl 2809 1.950 2.971 1.991 - 2MOL1 H 2810 2.118 3.124 2.055 - 2MOL1 H 2811 1.995 3.101 2.183 - 2MOL1 H 2812 2.120 2.976 2.155 - 2MOL1 C 2813 1.990 0.948 4.984 - 2MOL1 Cl 2814 1.895 0.837 4.886 - 2MOL1 H 2815 2.095 0.943 4.953 - 2MOL1 H 2816 1.952 1.050 4.971 - 2MOL1 H 2817 1.982 0.919 5.089 - 2MOL1 C 2818 0.292 5.100 4.012 - 2MOL1 Cl 2819 0.143 5.179 3.959 - 2MOL1 H 2820 0.373 5.129 3.945 - 2MOL1 H 2821 0.315 5.132 4.114 - 2MOL1 H 2822 0.278 4.992 4.009 - 2MOL1 C 2823 1.652 4.512 1.708 - 2MOL1 Cl 2824 1.692 4.343 1.680 - 2MOL1 H 2825 1.744 4.569 1.721 - 2MOL1 H 2826 1.596 4.551 1.622 - 2MOL1 H 2827 1.591 4.520 1.799 - 2MOL1 C 2828 4.843 1.035 4.295 - 2MOL1 Cl 2829 4.952 0.936 4.197 - 2MOL1 H 2830 4.758 1.066 4.234 - 2MOL1 H 2831 4.808 0.976 4.380 - 2MOL1 H 2832 4.897 1.123 4.330 - 2MOL1 C 2833 2.338 3.269 0.254 - 2MOL1 Cl 2834 2.411 3.173 0.383 - 2MOL1 H 2835 2.329 3.373 0.288 - 2MOL1 H 2836 2.402 3.264 0.165 - 2MOL1 H 2837 2.239 3.229 0.231 - 2MOL1 C 2838 2.674 4.256 1.359 - 2MOL1 Cl 2839 2.529 4.198 1.442 - 2MOL1 H 2840 2.660 4.248 1.252 - 2MOL1 H 2841 2.692 4.360 1.387 - 2MOL1 H 2842 2.759 4.194 1.390 - 2MOL1 C 2843 1.580 0.935 4.014 - 2MOL1 Cl 2844 1.585 1.093 4.093 - 2MOL1 H 2845 1.604 0.947 3.908 - 2MOL1 H 2846 1.652 0.868 4.061 - 2MOL1 H 2847 1.479 0.894 4.024 - 2MOL1 C 2848 1.556 1.064 2.888 - 2MOL1 Cl 2849 1.564 1.193 3.009 - 2MOL1 H 2850 1.473 0.998 2.912 - 2MOL1 H 2851 1.541 1.109 2.790 - 2MOL1 H 2852 1.650 1.008 2.889 - 2MOL1 C 2853 1.980 3.197 3.472 - 2MOL1 Cl 2854 2.131 3.188 3.562 - 2MOL1 H 2855 1.969 3.298 3.430 - 2MOL1 H 2856 1.982 3.124 3.391 - 2MOL1 H 2857 1.897 3.176 3.539 - 2MOL1 C 2858 3.870 4.282 3.054 - 2MOL1 Cl 2859 3.767 4.162 2.974 - 2MOL1 H 2860 3.891 4.363 2.984 - 2MOL1 H 2861 3.818 4.321 3.142 - 2MOL1 H 2862 3.964 4.234 3.084 - 2MOL1 C 2863 2.684 5.097 0.461 - 2MOL1 Cl 2864 2.609 5.029 0.606 - 2MOL1 H 2865 2.717 5.198 0.482 - 2MOL1 H 2866 2.769 5.035 0.433 - 2MOL1 H 2867 2.610 5.098 0.380 - 2MOL1 C 2868 1.650 3.817 4.128 - 2MOL1 Cl 2869 1.646 3.662 4.045 - 2MOL1 H 2870 1.710 3.808 4.219 - 2MOL1 H 2871 1.694 3.892 4.062 - 2MOL1 H 2872 1.548 3.846 4.155 - 2MOL1 C 2873 2.370 2.244 1.316 - 2MOL1 Cl 2874 2.235 2.201 1.422 - 2MOL1 H 2875 2.348 2.340 1.267 - 2MOL1 H 2876 2.461 2.253 1.375 - 2MOL1 H 2877 2.382 2.167 1.240 - 2MOL1 C 2878 3.083 0.098 3.744 - 2MOL1 Cl 2879 2.924 0.052 3.683 - 2MOL1 H 2880 3.091 0.207 3.742 - 2MOL1 H 2881 3.095 0.061 3.846 - 2MOL1 H 2882 3.160 0.055 3.679 - 2MOL1 C 2883 2.160 1.262 2.135 - 2MOL1 Cl 2884 2.324 1.278 2.197 - 2MOL1 H 2885 2.089 1.287 2.215 - 2MOL1 H 2886 2.146 1.331 2.051 - 2MOL1 H 2887 2.144 1.159 2.102 - 2MOL1 C 2888 2.308 2.917 0.309 - 2MOL1 Cl 2889 2.272 2.748 0.342 - 2MOL1 H 2890 2.228 2.959 0.247 - 2MOL1 H 2891 2.314 2.972 0.403 - 2MOL1 H 2892 2.403 2.924 0.256 - 2MOL1 C 2893 3.570 2.550 4.401 - 2MOL1 Cl 2894 3.508 2.501 4.243 - 2MOL1 H 2895 3.656 2.488 4.426 - 2MOL1 H 2896 3.600 2.655 4.397 - 2MOL1 H 2897 3.491 2.536 4.476 - 2MOL1 C 2898 0.708 0.370 1.978 - 2MOL1 Cl 2899 0.712 0.501 2.096 - 2MOL1 H 2900 0.668 0.280 2.025 - 2MOL1 H 2901 0.643 0.400 1.894 - 2MOL1 H 2902 0.809 0.351 1.941 - 2MOL1 C 2903 4.294 4.891 0.785 - 2MOL1 Cl 2904 4.340 4.725 0.746 - 2MOL1 H 2905 4.246 4.893 0.883 - 2MOL1 H 2906 4.384 4.954 0.787 - 2MOL1 H 2907 4.225 4.928 0.709 - 2MOL1 C 2908 0.257 4.316 1.096 - 2MOL1 Cl 2909 0.111 4.368 1.011 - 2MOL1 H 2910 0.326 4.401 1.103 - 2MOL1 H 2911 0.230 4.281 1.196 - 2MOL1 H 2912 0.304 4.235 1.039 - 2MOL1 C 2913 2.215 2.372 3.824 - 2MOL1 Cl 2914 2.279 2.316 3.669 - 2MOL1 H 2915 2.145 2.454 3.806 - 2MOL1 H 2916 2.163 2.289 3.872 - 2MOL1 H 2917 2.297 2.407 3.886 - 2MOL1 C 2918 0.586 4.107 1.254 - 2MOL1 Cl 2919 0.487 4.009 1.363 - 2MOL1 H 2920 0.689 4.110 1.292 - 2MOL1 H 2921 0.585 4.062 1.155 - 2MOL1 H 2922 0.545 4.208 1.250 - 2MOL1 C 2923 1.398 3.841 0.366 - 2MOL1 Cl 2924 1.255 3.902 0.451 - 2MOL1 H 2925 1.449 3.769 0.430 - 2MOL1 H 2926 1.366 3.793 0.273 - 2MOL1 H 2927 1.464 3.925 0.343 - 2MOL1 C 2928 3.197 2.074 2.572 - 2MOL1 Cl 2929 3.139 2.172 2.708 - 2MOL1 H 2930 3.306 2.068 2.577 - 2MOL1 H 2931 3.154 1.974 2.579 - 2MOL1 H 2932 3.167 2.122 2.478 - 2MOL1 C 2933 1.898 2.737 2.496 - 2MOL1 Cl 2934 1.937 2.908 2.512 - 2MOL1 H 2935 1.930 2.702 2.397 - 2MOL1 H 2936 1.950 2.681 2.574 - 2MOL1 H 2937 1.790 2.724 2.506 - 2MOL1 C 2938 3.416 5.154 2.106 - 2MOL1 Cl 2939 3.328 5.055 1.989 - 2MOL1 H 2940 3.362 5.155 2.200 - 2MOL1 H 2941 3.516 5.111 2.120 - 2MOL1 H 2942 3.425 5.256 2.067 - 2MOL1 C 2943 0.986 2.536 4.434 - 2MOL1 Cl 2944 1.068 2.659 4.530 - 2MOL1 H 2945 0.904 2.493 4.492 - 2MOL1 H 2946 0.947 2.582 4.343 - 2MOL1 H 2947 1.057 2.458 4.408 - 2MOL1 C 2948 4.659 3.895 4.962 - 2MOL1 Cl 2949 4.588 4.033 4.877 - 2MOL1 H 2950 4.737 3.851 4.899 - 2MOL1 H 2951 4.703 3.930 5.056 - 2MOL1 H 2952 4.581 3.822 4.982 - 2MOL1 C 2953 4.941 1.867 4.168 - 2MOL1 Cl 2954 4.996 2.035 4.173 - 2MOL1 H 2955 5.004 1.811 4.098 - 2MOL1 H 2956 4.950 1.824 4.268 - 2MOL1 H 2957 4.837 1.864 4.136 - 2MOL1 C 2958 4.108 2.276 2.806 - 2MOL1 Cl 2959 4.028 2.423 2.751 - 2MOL1 H 2960 4.144 2.221 2.719 - 2MOL1 H 2961 4.192 2.303 2.870 - 2MOL1 H 2962 4.036 2.215 2.861 - 2MOL1 C 2963 1.443 2.840 5.204 - 2MOL1 Cl 2964 1.516 2.680 5.214 - 2MOL1 H 2965 1.382 2.847 5.113 - 2MOL1 H 2966 1.380 2.857 5.291 - 2MOL1 H 2967 1.522 2.915 5.200 - 2MOL1 C 2968 3.670 2.166 3.130 - 2MOL1 Cl 2969 3.706 2.022 3.226 - 2MOL1 H 2970 3.562 2.185 3.134 - 2MOL1 H 2971 3.725 2.251 3.171 - 2MOL1 H 2972 3.701 2.148 3.027 - 2MOL1 C 2973 2.748 4.868 1.049 - 2MOL1 Cl 2974 2.904 4.946 1.071 - 2MOL1 H 2975 2.687 4.883 1.138 - 2MOL1 H 2976 2.698 4.912 0.962 - 2MOL1 H 2977 2.764 4.761 1.032 - 2MOL1 C 2978 1.683 3.859 0.833 - 2MOL1 Cl 2979 1.689 3.776 0.989 - 2MOL1 H 2980 1.583 3.847 0.790 - 2MOL1 H 2981 1.704 3.965 0.848 - 2MOL1 H 2982 1.757 3.815 0.766 - 2MOL1 C 2983 5.092 3.204 5.166 - 2MOL1 Cl 2984 5.043 3.347 5.075 - 2MOL1 H 2985 5.118 3.124 5.096 - 2MOL1 H 2986 5.178 3.228 5.228 - 2MOL1 H 2987 5.009 3.171 5.229 - 2MOL1 C 2988 2.921 5.049 3.083 - 2MOL1 Cl 2989 3.016 4.905 3.121 - 2MOL1 H 2990 2.815 5.026 3.092 - 2MOL1 H 2991 2.948 5.129 3.152 - 2MOL1 H 2992 2.944 5.080 2.980 - 2MOL1 C 2993 4.824 3.848 3.648 - 2MOL1 Cl 2994 4.658 3.907 3.658 - 2MOL1 H 2995 4.852 3.837 3.543 - 2MOL1 H 2996 4.890 3.921 3.696 - 2MOL1 H 2997 4.831 3.752 3.699 - 2MOL1 C 2998 1.599 0.919 3.170 - 2MOL1 Cl 2999 1.636 0.798 3.047 - 2MOL1 H 3000 1.492 0.939 3.169 - 2MOL1 H 3001 1.628 0.881 3.268 - 2MOL1 H 3002 1.654 1.011 3.148 - 2MOL1 C 3003 3.294 2.705 4.644 - 2MOL1 Cl 3004 3.336 2.665 4.811 - 2MOL1 H 3005 3.202 2.763 4.644 - 2MOL1 H 3006 3.375 2.764 4.600 - 2MOL1 H 3007 3.280 2.613 4.588 - 2MOL1 C 3008 2.406 4.340 0.596 - 2MOL1 Cl 3009 2.347 4.192 0.518 - 2MOL1 H 3010 2.403 4.422 0.524 - 2MOL1 H 3011 2.343 4.363 0.681 - 2MOL1 H 3012 2.509 4.324 0.629 - 2MOL1 C 3013 3.243 1.584 0.256 - 2MOL1 Cl 3014 3.142 1.670 0.373 - 2MOL1 H 3015 3.284 1.495 0.304 - 2MOL1 H 3016 3.182 1.555 0.170 - 2MOL1 H 3017 3.324 1.650 0.224 - 2MOL1 C 3018 2.288 1.744 4.065 - 2MOL1 Cl 3019 2.163 1.704 4.184 - 2MOL1 H 3020 2.267 1.690 3.972 - 2MOL1 H 3021 2.286 1.852 4.046 - 2MOL1 H 3022 2.385 1.714 4.105 - 2MOL1 C 3023 1.252 0.993 2.638 - 2MOL1 Cl 3024 1.275 0.832 2.708 - 2MOL1 H 3025 1.237 1.065 2.719 - 2MOL1 H 3026 1.341 1.020 2.581 - 2MOL1 H 3027 1.165 0.992 2.573 - 2MOL1 C 3028 2.825 4.318 5.115 - 2MOL1 Cl 3029 2.733 4.466 5.146 - 2MOL1 H 3030 2.845 4.311 5.008 - 2MOL1 H 3031 2.919 4.323 5.171 - 2MOL1 H 3032 2.766 4.232 5.147 - 2MOL1 C 3033 2.308 4.499 1.517 - 2MOL1 Cl 3034 2.448 4.461 1.415 - 2MOL1 H 3035 2.217 4.476 1.462 - 2MOL1 H 3036 2.313 4.439 1.608 - 2MOL1 H 3037 2.310 4.605 1.543 - 2MOL1 C 3038 0.961 2.535 5.174 - 2MOL1 Cl 3039 1.082 2.441 5.085 - 2MOL1 H 3040 0.901 2.591 5.102 - 2MOL1 H 3041 0.898 2.466 5.230 - 2MOL1 H 3042 1.012 2.603 5.242 - 2MOL1 C 3043 1.646 1.145 1.781 - 2MOL1 Cl 3044 1.791 1.215 1.708 - 2MOL1 H 3045 1.631 1.044 1.742 - 2MOL1 H 3046 1.659 1.142 1.890 - 2MOL1 H 3047 1.560 1.208 1.756 - 2MOL1 C 3048 0.501 3.614 3.648 - 2MOL1 Cl 3049 0.449 3.572 3.811 - 2MOL1 H 3050 0.421 3.590 3.578 - 2MOL1 H 3051 0.525 3.720 3.643 - 2MOL1 H 3052 0.590 3.555 3.623 - 2MOL1 C 3053 2.332 0.142 1.409 - 2MOL1 Cl 3054 2.473 0.038 1.430 - 2MOL1 H 3055 2.306 0.146 1.303 - 2MOL1 H 3056 2.248 0.101 1.466 - 2MOL1 H 3057 2.356 0.242 1.444 - 2MOL1 C 3058 0.263 0.186 3.845 - 2MOL1 Cl 3059 0.193 0.084 3.718 - 2MOL1 H 3060 0.367 0.206 3.820 - 2MOL1 H 3061 0.207 0.279 3.851 - 2MOL1 H 3062 0.257 0.133 3.940 - 2MOL1 C 3063 4.287 5.207 3.321 - 2MOL1 Cl 3064 4.251 5.270 3.160 - 2MOL1 H 3065 4.345 5.116 3.311 - 2MOL1 H 3066 4.344 5.282 3.376 - 2MOL1 H 3067 4.193 5.186 3.372 - 2MOL1 C 3068 3.269 4.036 1.555 - 2MOL1 Cl 3069 3.268 3.897 1.446 - 2MOL1 H 3070 3.326 4.011 1.644 - 2MOL1 H 3071 3.314 4.121 1.504 - 2MOL1 H 3072 3.166 4.060 1.583 - 2MOL1 C 3073 4.667 4.323 3.885 - 2MOL1 Cl 3074 4.826 4.246 3.891 - 2MOL1 H 3075 4.650 4.376 3.979 - 2MOL1 H 3076 4.664 4.393 3.802 - 2MOL1 H 3077 4.590 4.246 3.872 - 2MOL1 C 3078 0.910 3.845 0.408 - 2MOL1 Cl 3079 0.984 3.983 0.327 - 2MOL1 H 3080 0.804 3.842 0.384 - 2MOL1 H 3081 0.958 3.753 0.373 - 2MOL1 H 3082 0.924 3.855 0.516 - 2MOL1 C 3083 5.129 2.327 5.124 - 2MOL1 Cl 3084 5.119 2.490 5.057 - 2MOL1 H 3085 5.221 2.318 5.182 - 2MOL1 H 3086 5.042 2.310 5.188 - 2MOL1 H 3087 5.129 2.255 5.042 - 2MOL1 C 3088 1.125 5.018 2.474 - 2MOL1 Cl 3089 0.973 4.973 2.395 - 2MOL1 H 3090 1.200 5.039 2.398 - 2MOL1 H 3091 1.108 5.108 2.535 - 2MOL1 H 3092 1.158 4.936 2.538 - 2MOL1 C 3093 0.985 1.250 4.216 - 2MOL1 Cl 3094 0.955 1.092 4.142 - 2MOL1 H 3095 0.924 1.325 4.165 - 2MOL1 H 3096 0.957 1.245 4.322 - 2MOL1 H 3097 1.091 1.275 4.207 - 2MOL1 C 3098 3.900 2.689 4.225 - 2MOL1 Cl 3099 3.898 2.829 4.332 - 2MOL1 H 3100 3.859 2.603 4.278 - 2MOL1 H 3101 3.840 2.710 4.136 - 2MOL1 H 3102 4.004 2.668 4.196 - 2MOL1 C 3103 2.301 3.512 5.205 - 2MOL1 Cl 3104 2.178 3.617 5.134 - 2MOL1 H 3105 2.285 3.410 5.169 - 2MOL1 H 3106 2.400 3.547 5.175 - 2MOL1 H 3107 2.292 3.515 5.314 - 2MOL1 C 3108 1.264 0.590 0.946 - 2MOL1 Cl 3109 1.396 0.602 1.062 - 2MOL1 H 3110 1.224 0.690 0.927 - 2MOL1 H 3111 1.301 0.546 0.853 - 2MOL1 H 3112 1.185 0.526 0.988 - 2MOL1 C 3113 0.393 3.656 0.531 - 2MOL1 Cl 3114 0.227 3.648 0.593 - 2MOL1 H 3115 0.436 3.556 0.532 - 2MOL1 H 3116 0.391 3.695 0.429 - 2MOL1 H 3117 0.451 3.722 0.595 - 2MOL1 C 3118 3.225 1.709 3.408 - 2MOL1 Cl 3119 3.077 1.671 3.496 - 2MOL1 H 3120 3.285 1.618 3.398 - 2MOL1 H 3121 3.199 1.748 3.310 - 2MOL1 H 3122 3.281 1.784 3.464 - 2MOL1 C 3123 2.801 4.756 0.330 - 2MOL1 Cl 3124 2.631 4.798 0.305 - 2MOL1 H 3125 2.838 4.702 0.243 - 2MOL1 H 3126 2.859 4.848 0.345 - 2MOL1 H 3127 2.809 4.693 0.419 - 2MOL1 C 3128 3.753 3.497 3.408 - 2MOL1 Cl 3129 3.633 3.587 3.503 - 2MOL1 H 3130 3.808 3.566 3.344 - 2MOL1 H 3131 3.821 3.447 3.476 - 2MOL1 H 3132 3.701 3.423 3.347 - 2MOL1 C 3133 2.916 3.985 0.970 - 2MOL1 Cl 3134 3.055 3.988 1.080 - 2MOL1 H 3135 2.828 4.021 1.024 - 2MOL1 H 3136 2.936 4.049 0.885 - 2MOL1 H 3137 2.899 3.882 0.937 - 2MOL1 C 3138 4.499 4.357 1.129 - 2MOL1 Cl 3139 4.457 4.186 1.143 - 2MOL1 H 3140 4.594 4.366 1.076 - 2MOL1 H 3141 4.420 4.408 1.074 - 2MOL1 H 3142 4.508 4.400 1.229 - 2MOL1 C 3143 4.612 3.033 0.273 - 2MOL1 Cl 3144 4.697 3.127 0.151 - 2MOL1 H 3145 4.666 2.940 0.291 - 2MOL1 H 3146 4.606 3.091 0.366 - 2MOL1 H 3147 4.511 3.011 0.237 - 2MOL1 C 3148 2.896 1.029 2.339 - 2MOL1 Cl 3149 2.861 1.030 2.512 - 2MOL1 H 3150 2.845 0.943 2.293 - 2MOL1 H 3151 2.860 1.122 2.295 - 2MOL1 H 3152 3.004 1.020 2.325 - 2MOL1 C 3153 3.442 4.620 2.993 - 2MOL1 Cl 3154 3.552 4.657 3.127 - 2MOL1 H 3155 3.339 4.635 3.026 - 2MOL1 H 3156 3.465 4.686 2.909 - 2MOL1 H 3157 3.457 4.516 2.963 - 2MOL1 C 3158 3.749 3.506 3.948 - 2MOL1 Cl 3159 3.807 3.573 3.795 - 2MOL1 H 3160 3.770 3.399 3.950 - 2MOL1 H 3161 3.800 3.556 4.030 - 2MOL1 H 3162 3.641 3.523 3.956 - 2MOL1 C 3163 4.194 0.296 0.193 - 2MOL1 Cl 3164 4.142 0.424 0.083 - 2MOL1 H 3165 4.260 0.227 0.140 - 2MOL1 H 3166 4.248 0.341 0.277 - 2MOL1 H 3167 4.106 0.242 0.230 - 2MOL1 C 3168 3.255 3.154 3.476 - 2MOL1 Cl 3169 3.121 3.217 3.379 - 2MOL1 H 3170 3.349 3.192 3.436 - 2MOL1 H 3171 3.243 3.186 3.579 - 2MOL1 H 3172 3.255 3.044 3.470 - 2MOL1 C 3173 0.575 2.557 1.912 - 2MOL1 Cl 3174 0.575 2.460 1.764 - 2MOL1 H 3175 0.507 2.642 1.899 - 2MOL1 H 3176 0.543 2.496 1.996 - 2MOL1 H 3177 0.677 2.594 1.930 - 2MOL1 C 3178 5.215 4.317 3.023 - 2MOL1 Cl 3179 5.339 4.193 3.043 - 2MOL1 H 3180 5.225 4.390 3.104 - 2MOL1 H 3181 5.228 4.366 2.927 - 2MOL1 H 3182 5.116 4.270 3.028 - 2MOL1 C 3183 2.322 3.583 1.513 - 2MOL1 Cl 3184 2.288 3.435 1.604 - 2MOL1 H 3185 2.394 3.643 1.568 - 2MOL1 H 3186 2.362 3.557 1.415 - 2MOL1 H 3187 2.229 3.639 1.501 - 2MOL1 C 3188 5.096 1.370 2.437 - 2MOL1 Cl 3189 4.965 1.252 2.437 - 2MOL1 H 3190 5.192 1.318 2.430 - 2MOL1 H 3191 5.084 1.438 2.352 - 2MOL1 H 3192 5.093 1.427 2.530 - 2MOL1 C 3193 4.193 3.111 4.017 - 2MOL1 Cl 3194 4.324 3.189 4.105 - 2MOL1 H 3195 4.203 3.002 4.027 - 2MOL1 H 3196 4.098 3.143 4.059 - 2MOL1 H 3197 4.199 3.139 3.911 - 2MOL1 C 3198 1.616 3.560 3.457 - 2MOL1 Cl 3199 1.477 3.453 3.431 - 2MOL1 H 3200 1.700 3.524 3.398 - 2MOL1 H 3201 1.589 3.661 3.426 - 2MOL1 H 3202 1.642 3.559 3.563 - 2MOL1 C 3203 2.533 3.262 2.614 - 2MOL1 Cl 3204 2.564 3.421 2.543 - 2MOL1 H 3205 2.603 3.246 2.696 - 2MOL1 H 3206 2.431 3.259 2.652 - 2MOL1 H 3207 2.547 3.186 2.538 - 2MOL1 C 3208 1.907 2.875 0.133 - 2MOL1 Cl 3209 2.067 2.838 0.068 - 2MOL1 H 3210 1.831 2.838 0.063 - 2MOL1 H 3211 1.896 2.826 0.230 - 2MOL1 H 3212 1.897 2.983 0.144 - 2MOL1 C 3213 4.831 0.811 2.891 - 2MOL1 Cl 3214 4.947 0.864 2.770 - 2MOL1 H 3215 4.735 0.791 2.843 - 2MOL1 H 3216 4.868 0.720 2.939 - 2MOL1 H 3217 4.819 0.890 2.966 - 2MOL1 C 3218 4.892 2.045 1.255 - 2MOL1 Cl 3219 5.033 2.151 1.246 - 2MOL1 H 3220 4.805 2.103 1.287 - 2MOL1 H 3221 4.873 2.001 1.157 - 2MOL1 H 3222 4.912 1.966 1.328 - 2MOL1 C 3223 3.193 4.012 0.437 - 2MOL1 Cl 3224 3.283 4.142 0.516 - 2MOL1 H 3225 3.225 4.006 0.332 - 2MOL1 H 3226 3.214 3.918 0.488 - 2MOL1 H 3227 3.086 4.034 0.441 - 2MOL1 C 3228 2.727 4.065 3.594 - 2MOL1 Cl 3229 2.900 4.075 3.563 - 2MOL1 H 3230 2.696 3.960 3.594 - 2MOL1 H 3231 2.705 4.109 3.692 - 2MOL1 H 3232 2.673 4.119 3.516 - 2MOL1 C 3233 2.042 4.544 2.217 - 2MOL1 Cl 3234 1.906 4.656 2.228 - 2MOL1 H 3235 2.046 4.484 2.308 - 2MOL1 H 3236 2.028 4.479 2.130 - 2MOL1 H 3237 2.135 4.601 2.206 - 2MOL1 C 3238 1.526 1.705 0.701 - 2MOL1 Cl 3239 1.457 1.749 0.544 - 2MOL1 H 3240 1.593 1.784 0.734 - 2MOL1 H 3241 1.444 1.692 0.773 - 2MOL1 H 3242 1.581 1.611 0.691 - 2MOL1 C 3243 0.224 2.854 4.402 - 2MOL1 Cl 3244 0.081 2.755 4.369 - 2MOL1 H 3245 0.307 2.818 4.342 - 2MOL1 H 3246 0.202 2.958 4.376 - 2MOL1 H 3247 0.249 2.847 4.508 - 2MOL1 C 3248 0.466 1.586 4.728 - 2MOL1 Cl 3249 0.512 1.472 4.602 - 2MOL1 H 3250 0.491 1.545 4.826 - 2MOL1 H 3251 0.519 1.680 4.713 - 2MOL1 H 3252 0.358 1.603 4.723 - 2MOL1 C 3253 4.958 2.937 0.619 - 2MOL1 Cl 3254 5.067 2.850 0.510 - 2MOL1 H 3255 4.889 2.867 0.665 - 2MOL1 H 3256 5.018 2.987 0.696 - 2MOL1 H 3257 4.903 3.012 0.562 - 2MOL1 C 3258 2.240 4.228 4.829 - 2MOL1 Cl 3259 2.085 4.189 4.905 - 2MOL1 H 3260 2.311 4.259 4.906 - 2MOL1 H 3261 2.278 4.139 4.778 - 2MOL1 H 3262 2.225 4.308 4.757 - 2MOL1 C 3263 3.072 3.467 3.242 - 2MOL1 Cl 3264 3.194 3.364 3.166 - 2MOL1 H 3265 3.076 3.566 3.197 - 2MOL1 H 3266 2.973 3.423 3.227 - 2MOL1 H 3267 3.093 3.474 3.349 - 2MOL1 C 3268 3.022 4.400 0.361 - 2MOL1 Cl 3269 3.170 4.444 0.275 - 2MOL1 H 3270 2.962 4.334 0.298 - 2MOL1 H 3271 3.048 4.349 0.454 - 2MOL1 H 3272 2.965 4.491 0.383 - 2MOL1 C 3273 3.403 4.457 0.434 - 2MOL1 Cl 3274 3.264 4.418 0.537 - 2MOL1 H 3275 3.494 4.425 0.485 - 2MOL1 H 3276 3.392 4.404 0.339 - 2MOL1 H 3277 3.405 4.564 0.418 - 2MOL1 C 3278 2.412 3.766 1.031 - 2MOL1 Cl 3279 2.335 3.608 1.018 - 2MOL1 H 3280 2.459 3.774 1.130 - 2MOL1 H 3281 2.488 3.776 0.953 - 2MOL1 H 3282 2.337 3.844 1.020 - 2MOL1 C 3283 4.107 3.941 3.750 - 2MOL1 Cl 3284 4.053 3.825 3.872 - 2MOL1 H 3285 4.200 3.987 3.782 - 2MOL1 H 3286 4.122 3.888 3.655 - 2MOL1 H 3287 4.030 4.018 3.738 - 2MOL1 C 3288 5.223 4.790 4.214 - 2MOL1 Cl 3289 5.309 4.944 4.223 - 2MOL1 H 3290 5.148 4.786 4.293 - 2MOL1 H 3291 5.174 4.782 4.116 - 2MOL1 H 3292 5.294 4.708 4.227 - 2MOL1 C 3293 4.221 0.330 3.554 - 2MOL1 Cl 3294 4.133 0.381 3.410 - 2MOL1 H 3295 4.152 0.326 3.639 - 2MOL1 H 3296 4.264 0.231 3.537 - 2MOL1 H 3297 4.300 0.402 3.575 - 2MOL1 C 3298 2.430 2.674 3.454 - 2MOL1 Cl 3299 2.576 2.660 3.552 - 2MOL1 H 3300 2.354 2.727 3.511 - 2MOL1 H 3301 2.454 2.730 3.363 - 2MOL1 H 3302 2.394 2.574 3.428 - 2MOL1 C 3303 5.028 4.708 2.679 - 2MOL1 Cl 3304 5.055 4.535 2.704 - 2MOL1 H 3305 5.025 4.758 2.776 - 2MOL1 H 3306 5.109 4.749 2.619 - 2MOL1 H 3307 4.932 4.723 2.628 - 2MOL1 C 3308 2.370 0.816 2.057 - 2MOL1 Cl 3309 2.313 0.953 2.153 - 2MOL1 H 3310 2.361 0.724 2.116 - 2MOL1 H 3311 2.309 0.808 1.966 - 2MOL1 H 3312 2.475 0.832 2.030 - 2MOL1 C 3313 0.247 2.332 3.056 - 2MOL1 Cl 3314 0.235 2.295 3.229 - 2MOL1 H 3315 0.242 2.239 2.999 - 2MOL1 H 3316 0.164 2.397 3.028 - 2MOL1 H 3317 0.342 2.382 3.037 - 2MOL1 C 3318 1.081 4.058 1.084 - 2MOL1 Cl 3319 0.999 3.944 1.191 - 2MOL1 H 3320 1.179 4.017 1.057 - 2MOL1 H 3321 1.021 4.072 0.994 - 2MOL1 H 3322 1.094 4.153 1.136 - 2MOL1 C 3323 2.651 2.990 0.609 - 2MOL1 Cl 3324 2.748 2.973 0.756 - 2MOL1 H 3325 2.623 3.095 0.597 - 2MOL1 H 3326 2.710 2.957 0.523 - 2MOL1 H 3327 2.561 2.929 0.618 - 2MOL1 C 3328 0.644 0.626 0.884 - 2MOL1 Cl 3329 0.562 0.762 0.961 - 2MOL1 H 3330 0.604 0.533 0.923 - 2MOL1 H 3331 0.629 0.632 0.776 - 2MOL1 H 3332 0.751 0.632 0.906 - 2MOL1 C 3333 5.048 2.119 3.275 - 2MOL1 Cl 3334 4.941 2.021 3.174 - 2MOL1 H 3335 5.093 2.197 3.213 - 2MOL1 H 3336 4.990 2.164 3.356 - 2MOL1 H 3337 5.126 2.055 3.316 - 2MOL1 C 3338 2.521 1.009 3.506 - 2MOL1 Cl 3339 2.393 0.964 3.620 - 2MOL1 H 3340 2.618 0.993 3.554 - 2MOL1 H 3341 2.513 0.946 3.417 - 2MOL1 H 3342 2.509 1.114 3.478 - 2MOL1 C 3343 5.118 1.000 2.244 - 2MOL1 Cl 3344 4.948 0.973 2.206 - 2MOL1 H 3345 5.174 0.908 2.223 - 2MOL1 H 3346 5.156 1.082 2.183 - 2MOL1 H 3347 5.127 1.025 2.350 - 2MOL1 C 3348 3.980 0.516 4.550 - 2MOL1 Cl 3349 3.962 0.688 4.513 - 2MOL1 H 3350 3.941 0.497 4.650 - 2MOL1 H 3351 3.925 0.457 4.477 - 2MOL1 H 3352 4.086 0.490 4.547 - 2MOL1 C 3353 5.138 0.864 5.082 - 2MOL1 Cl 3354 5.010 0.800 5.186 - 2MOL1 H 3355 5.235 0.842 5.128 - 2MOL1 H 3356 5.131 0.818 4.984 - 2MOL1 H 3357 5.126 0.972 5.073 - 2MOL1 C 3358 2.942 0.556 1.487 - 2MOL1 Cl 3359 3.002 0.418 1.580 - 2MOL1 H 3360 2.886 0.622 1.553 - 2MOL1 H 3361 3.027 0.610 1.444 - 2MOL1 H 3362 2.877 0.520 1.407 - 2MOL1 C 3363 2.111 1.353 3.862 - 2MOL1 Cl 3364 2.204 1.214 3.805 - 2MOL1 H 3365 2.005 1.329 3.857 - 2MOL1 H 3366 2.140 1.375 3.965 - 2MOL1 H 3367 2.133 1.439 3.798 - 5.5400000 5.5400000 5.5400000 diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top deleted file mode 100644 index e5ea43e..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top +++ /dev/null @@ -1,2295 +0,0 @@ -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ - 1 2 yes 0.500000 0.833333 - -[ atomtypes ] -;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon -mop_tetramer.pdb_0 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_1 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865 -mop_tetramer.pdb_2 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_3 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_4 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_5 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_6 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_7 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_8 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_9 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_10 8 15.99943 0.0000000000000000 A 0.3025106490435313 0.7048581468486769 -mop_tetramer.pdb_11 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184 -mop_tetramer.pdb_12 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_13 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_14 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_15 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_16 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_17 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 -mop_tetramer.pdb_18 6 12.01078 0.0000000000000000 A 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mass - 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.647620022297 12.010780000000 - 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 1 -0.538720011711 15.999430000000 - 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 1 -0.136419996619 12.010780000000 - 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 1 -0.076030001044 12.010780000000 - 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 1 -0.130930006504 12.010780000000 - 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 1 0.000110000001 12.010780000000 - 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 1 -0.080049999058 12.010780000000 - 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 1 0.005960000213 12.010780000000 - 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 1 -0.139430001378 12.010780000000 - 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 1 0.128680005670 12.010780000000 - 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 1 -0.320039987564 15.999430000000 - 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 1 0.112750001252 12.010780000000 - 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 1 -0.211769998074 12.010780000000 - 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 1 -0.086479999125 12.010780000000 - 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 1 -0.037700001150 12.010780000000 - 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 1 -0.104970000684 12.010780000000 - 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 1 -0.128529995680 12.010780000000 - 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 1 -0.107060000300 12.010780000000 - 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 1 -0.099820002913 12.010780000000 - 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 1 -0.107649996877 12.010780000000 - 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 1 0.154349997640 12.010780000000 - 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 1 -0.572109997272 14.006720000000 - 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 1 -0.107390001416 12.010780000000 - 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 1 -0.130930006504 12.010780000000 - 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 1 -0.076030001044 12.010780000000 - 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 1 0.152590006590 1.007947000000 - 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 1 0.141570001841 1.007947000000 - 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 1 0.177220001817 1.007947000000 - 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 1 0.043669998646 1.007947000000 - 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 1 0.043669998646 1.007947000000 - 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 1 0.043669998646 1.007947000000 - 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 1 0.137030005455 1.007947000000 - 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 1 0.137740001082 1.007947000000 - 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 1 0.136959999800 1.007947000000 - 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 1 0.134700000286 1.007947000000 - 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 1 0.138760000467 1.007947000000 - 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 1 0.130410000682 1.007947000000 - 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 1 0.079350002110 1.007947000000 - 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 1 0.316329985857 1.007947000000 - 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 1 0.044360000640 1.007947000000 - 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 1 0.044360000640 1.007947000000 - 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 1 0.044360000640 1.007947000000 - 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 1 0.141570001841 1.007947000000 - 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 1 0.152590006590 1.007947000000 - 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 1 0.675960004330 12.010780000000 - 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 1 -0.613189995289 15.999430000000 - 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 1 -0.138349995017 12.010780000000 - 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 1 -0.091849997640 12.010780000000 - 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 1 -0.125479996204 12.010780000000 - 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 1 -0.010219999589 12.010780000000 - 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 1 -0.074649997056 12.010780000000 - 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 1 0.005160000175 12.010780000000 - 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 1 -0.147420004010 12.010780000000 - 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 1 0.133029997349 12.010780000000 - 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 1 -0.324710011482 15.999430000000 - 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 1 0.112400002778 12.010780000000 - 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 1 -0.200230002403 12.010780000000 - 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 1 -0.084200002253 12.010780000000 - 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 1 -0.037909999490 12.010780000000 - 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 1 -0.108699999750 12.010780000000 - 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 1 -0.128419995308 12.010780000000 - 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 1 -0.112429998815 12.010780000000 - 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 1 -0.108410000801 12.010780000000 - 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 1 -0.106380000710 12.010780000000 - 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 1 0.145789995790 12.010780000000 - 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 1 -0.560750007629 14.006720000000 - 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 1 -0.102750003338 12.010780000000 - 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 1 -0.125479996204 12.010780000000 - 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 1 -0.091849997640 12.010780000000 - 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 1 0.145170003176 1.007947000000 - 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 1 0.141200006008 1.007947000000 - 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 1 0.154970005155 1.007947000000 - 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 1 0.046399999410 1.007947000000 - 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 1 0.046399999410 1.007947000000 - 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 1 0.046399999410 1.007947000000 - 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 1 0.140640005469 1.007947000000 - 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 1 0.138559997082 1.007947000000 - 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 1 0.137339994311 1.007947000000 - 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 1 0.134460002184 1.007947000000 - 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 1 0.135169997811 1.007947000000 - 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 1 0.131050005555 1.007947000000 - 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 1 0.090429998934 1.007947000000 - 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 1 0.300989985466 1.007947000000 - 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 1 0.044989999384 1.007947000000 - 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 1 0.044989999384 1.007947000000 - 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 1 0.044989999384 1.007947000000 - 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 1 0.141200006008 1.007947000000 - 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 1 0.145170003176 1.007947000000 - 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 1 0.676400005817 12.010780000000 - 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 1 -0.596350014210 15.999430000000 - 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 1 -0.137610003352 12.010780000000 - 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 1 -0.093060001731 12.010780000000 - 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 1 -0.126350000501 12.010780000000 - 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 1 -0.006709999871 12.010780000000 - 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 1 -0.078230001032 12.010780000000 - 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 1 0.007180000190 12.010780000000 - 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 1 -0.144979998469 12.010780000000 - 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 1 0.128780007362 12.010780000000 - 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 1 -0.324559986591 15.999430000000 - 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 1 0.112750001252 12.010780000000 - 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 1 -0.203250005841 12.010780000000 - 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 1 -0.083200000226 12.010780000000 - 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 1 -0.041760001332 12.010780000000 - 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 1 -0.109559997916 12.010780000000 - 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 1 -0.131150007248 12.010780000000 - 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 1 -0.109640002251 12.010780000000 - 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 1 -0.098559997976 12.010780000000 - 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 1 -0.108280003071 12.010780000000 - 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 1 0.150690004230 12.010780000000 - 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 1 -0.565199971199 14.006720000000 - 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 1 -0.115900002420 12.010780000000 - 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 1 -0.126350000501 12.010780000000 - 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 1 -0.093060001731 12.010780000000 - 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 1 0.142780005932 1.007947000000 - 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 1 0.139369994402 1.007947000000 - 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 1 0.158199995756 1.007947000000 - 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 1 0.046069998294 1.007947000000 - 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 1 0.046069998294 1.007947000000 - 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 1 0.046069998294 1.007947000000 - 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 1 0.140819996595 1.007947000000 - 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 1 0.141240000725 1.007947000000 - 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 1 0.137549996376 1.007947000000 - 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 1 0.138060003519 1.007947000000 - 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 1 0.139559999108 1.007947000000 - 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 1 0.135480001569 1.007947000000 - 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 1 0.084780000150 1.007947000000 - 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 1 0.309929996729 1.007947000000 - 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 1 0.046179998666 1.007947000000 - 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 1 0.046179998666 1.007947000000 - 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 1 0.046179998666 1.007947000000 - 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 1 0.139369994402 1.007947000000 - 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 1 0.142780005932 1.007947000000 - 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 1 0.674799978733 12.010780000000 - 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 1 -0.609440028667 15.999430000000 - 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 1 -0.139180004597 12.010780000000 - 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 1 -0.092450000346 12.010780000000 - 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 1 -0.128000006080 12.010780000000 - 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 1 -0.005650000181 12.010780000000 - 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 1 -0.078340001404 12.010780000000 - 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 1 0.008179999888 12.010780000000 - 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 1 -0.147139996290 12.010780000000 - 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 1 0.128790006042 12.010780000000 - 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 1 -0.325960010290 15.999430000000 - 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 1 0.112860001624 12.010780000000 - 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 1 -0.202140003443 12.010780000000 - 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 1 -0.083439998329 12.010780000000 - 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 1 -0.044980000705 12.010780000000 - 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 1 -0.108110003173 12.010780000000 - 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 1 -0.135409995914 12.010780000000 - 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 1 -0.101049996912 12.010780000000 - 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 1 -0.112199999392 12.010780000000 - 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 1 -0.099840000272 12.010780000000 - 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 1 0.162430003285 12.010780000000 - 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 1 -0.556460022926 14.006720000000 - 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 1 -0.104039996862 12.010780000000 - 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 1 -0.128000006080 12.010780000000 - 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 1 -0.092450000346 12.010780000000 - 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 1 0.146270006895 1.007947000000 - 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 1 0.140059992671 1.007947000000 - 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 1 0.157370001078 1.007947000000 - 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 1 0.045960001647 1.007947000000 - 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 1 0.045960001647 1.007947000000 - 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 1 0.045960001647 1.007947000000 - 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 1 0.141990005970 1.007947000000 - 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 1 0.142240002751 1.007947000000 - 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 1 0.134470000863 1.007947000000 - 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 1 0.132420003414 1.007947000000 - 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 1 0.143010005355 1.007947000000 - 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 1 0.133359998465 1.007947000000 - 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 1 0.086429998279 1.007947000000 - 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 1 0.324490010738 1.007947000000 - 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 1 0.047350000590 1.007947000000 - 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 1 0.047350000590 1.007947000000 - 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 1 0.047350000590 1.007947000000 - 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 1 0.140059992671 1.007947000000 - 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 1 0.146270006895 1.007947000000 - 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 1 0.124250002205 12.010780000000 - 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 1 -0.428999990225 15.999430000000 - 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 1 0.051029998809 1.007947000000 - 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 1 0.051029998809 1.007947000000 - 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 1 0.051029998809 1.007947000000 - 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 1 -0.115350000560 12.010780000000 - 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 1 0.189099997282 12.010780000000 - 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 1 -0.115350000560 12.010780000000 - 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 1 -0.115350000560 12.010780000000 - 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 1 -0.449759989977 15.999430000000 - 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 1 0.754620015621 12.010780000000 - 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 1 -0.603890001774 15.999430000000 - 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 - -[ pairs ] -;ai aj funct - 127 134 1 - 106 126 1 - 70 71 1 - 48 51 1 - 182 197 1 - 9 16 1 - 138 176 1 - 3 177 1 - 67 83 1 - 101 116 1 - 66 85 1 - 110 157 1 - 97 102 1 - 140 165 1 - 17 21 1 - 19 42 1 - 133 137 1 - 140 145 1 - 58 59 1 - 107 130 1 - 49 87 1 - 112 115 1 - 183 188 1 - 151 171 1 - 171 188 1 - 108 110 1 - 154 174 1 - 45 68 1 - 152 155 1 - 1 180 1 - 38 40 1 - 6 13 1 - 150 166 1 - 94 101 1 - 65 91 1 - 153 169 1 - 142 147 1 - 110 130 1 - 57 72 1 - 64 80 1 - 16 36 1 - 139 160 1 - 22 42 1 - 1 44 1 - 51 69 1 - 185 190 1 - 96 121 1 - 107 123 1 - 53 60 1 - 25 178 1 - 48 68 1 - 1 24 1 - 94 132 1 - 182 194 1 - 126 129 1 - 186 195 1 - 47 50 1 - 95 116 1 - 152 168 1 - 98 119 1 - 137 175 1 - 67 89 1 - 97 108 1 - 6 33 1 - 48 88 1 - 109 125 1 - 19 39 1 - 139 164 1 - 140 151 1 - 55 76 1 - 135 159 1 - 26 27 1 - 167 168 1 - 15 18 1 - 184 196 1 - 64 66 1 - 106 125 1 - 52 55 1 - 51 64 1 - 182 187 1 - 69 70 1 - 100 101 1 - 50 57 1 - 90 113 1 - 143 164 1 - 6 26 1 - 110 136 1 - 145 160 1 - 133 156 1 - 68 71 1 - 17 20 1 - 20 23 1 - 139 157 1 - 18 34 1 - 61 65 1 - 50 77 1 - 107 129 1 - 184 189 1 - 93 131 1 - 4 178 1 - 153 186 1 - 152 154 1 - 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16 17 34 15 4 180.000000000000 1.534133333333 2 - 69 88 47 68 4 180.000000000000 1.534133333333 2 - 51 52 58 50 4 180.000000000000 1.534133333333 2 - 152 147 151 169 4 180.000000000000 1.534133333333 2 - 5 4 6 27 4 180.000000000000 1.534133333333 2 - 108 107 125 103 4 180.000000000000 1.534133333333 2 - 137 159 136 138 4 180.000000000000 1.534133333333 2 - 58 51 57 77 4 180.000000000000 1.534133333333 2 - 107 109 106 108 4 180.000000000000 1.534133333333 2 - 20 15 19 37 4 180.000000000000 1.534133333333 2 - 136 135 137 158 4 180.000000000000 1.534133333333 2 - 91 113 89 92 4 180.000000000000 1.534133333333 2 - 19 20 21 18 4 180.000000000000 1.534133333333 2 - 15 20 8 16 4 180.000000000000 1.534133333333 2 - 110 127 133 109 4 180.000000000000 1.394666666667 2 - 54 55 57 53 4 180.000000000000 1.534133333333 2 - 8 15 7 9 4 180.000000000000 1.534133333333 2 - -[ settles ] -;i funct dOH dHH - - -[ exclusions ] -;ai aj - -[ moleculetype ] -MOL1 3 - -[ atoms ] -;index, atom type, resnum, resname, name, cgnr, charge, mass - 1 MOL1_0 2 MOL1 C 1 0.013709998131 12.010780000000 - 2 MOL1_1 2 MOL1 Cl 1 -0.188999997079 35.453200000000 - 3 MOL1_2 2 MOL1 H 1 0.058429999650 1.007947000000 - 4 MOL1_3 2 MOL1 H 1 0.058429999650 1.007947000000 - 5 MOL1_4 2 MOL1 H 1 0.058429999650 1.007947000000 - -[ pairs ] -;ai aj funct - -[ bonds ] -;ai aj funct r k - 1 2 1 0.179147538137 144269.526418976020 - 1 3 1 0.109389949263 309655.084322414012 - 1 4 1 0.109389949263 309655.084322414012 - 1 5 1 0.109389949263 309655.084322414012 - -[ angles ] -;ai aj ak funct theta k - 4 1 5 1 115.603099953300 408.161690475075 - 3 1 4 1 115.603099953300 408.161690475075 - 2 1 5 1 116.547586263400 445.222086509286 - 2 1 4 1 116.547586263400 445.222086509286 - 2 1 3 1 116.547586263400 445.222086509286 - 3 1 5 1 115.603099953300 408.161690475075 - -[ dihedrals ] -;ai aj ak al funct phi k - -[ settles ] -;i funct dOH dHH - - -[ exclusions ] -;ai aj - - -[ system ] -;name -FOO - -[ molecules ] -;name number -mop_tetramer.pdb 1 -MOL1 634 - diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top deleted file mode 100644 index c78fc1e..0000000 --- a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top +++ /dev/null @@ -1,2295 +0,0 @@ -; -; File mop_tetramer_system_hmr.top was generated -; By user: lenny (1000) -; On host:DESKTOP-HTCAJ46 -; At date:Tue. September 2 14:31:44 2024 -; -; This is a standalone topology file -; -; Created by: -; ParmEd: hmr_topology, VERSION4.2.2 -; Executable: hmr_topology -; Library dir: /home/lenny/miniforge3/envs/ts_env/share/gromacs/top -; Command line: -; hmr_topology -t mop_tetramer_system.top -o mop_tetramer_system_hmr.top --hmr_ratio 3 -; - -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ -1 2 yes 0.5 0.833333 - -[ atomtypes ] -; name at.num mass charge ptype sigma epsilon -mop_tetramer.pdb_0 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_1 8 15.999430 0.00000000 A 0.30398122 0.87950233 -mop_tetramer.pdb_2 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_3 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_4 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_5 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_6 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_7 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_8 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_9 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_10 8 15.999430 0.00000000 A 0.30251065 0.70485815 -mop_tetramer.pdb_11 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_12 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_13 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_14 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_15 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_16 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_17 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_18 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_19 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_20 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_21 7 14.006720 0.00000000 A 0.3206876 0.7016213 -mop_tetramer.pdb_22 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_23 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_24 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_25 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_26 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_27 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_28 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_29 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_30 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_31 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_32 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_33 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_34 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_35 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_36 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_37 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_38 1 1.007947 0.00000000 A 0.11034277 0.058955969 -mop_tetramer.pdb_39 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_40 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_41 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_42 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_43 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_44 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_45 8 15.999430 0.00000000 A 0.30398122 0.87950233 -mop_tetramer.pdb_46 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_47 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_48 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_49 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_50 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_51 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_52 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_53 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_54 8 15.999430 0.00000000 A 0.30251065 0.70485815 -mop_tetramer.pdb_55 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_56 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_57 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_58 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_59 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_60 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_61 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_62 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_63 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_64 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_65 7 14.006720 0.00000000 A 0.3206876 0.7016213 -mop_tetramer.pdb_66 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_67 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_68 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_69 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_70 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_71 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_72 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_73 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_74 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_75 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_76 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_77 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_78 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_79 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_80 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_81 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_82 1 1.007947 0.00000000 A 0.11034277 0.058955969 -mop_tetramer.pdb_83 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_84 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_85 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_86 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_87 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_88 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_89 8 15.999430 0.00000000 A 0.30398122 0.87950233 -mop_tetramer.pdb_90 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_91 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_92 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_93 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_94 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_95 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_96 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_97 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_98 8 15.999430 0.00000000 A 0.30251065 0.70485815 -mop_tetramer.pdb_99 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_100 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_101 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_102 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_103 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_104 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_105 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_106 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_107 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_108 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_109 7 14.006720 0.00000000 A 0.3206876 0.7016213 -mop_tetramer.pdb_110 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_111 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_112 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_113 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_114 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_115 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_116 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_117 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_118 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_119 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_120 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_121 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_122 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_123 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_124 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_125 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_126 1 1.007947 0.00000000 A 0.11034277 0.058955969 -mop_tetramer.pdb_127 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_128 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_129 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_130 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_131 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_132 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_133 8 15.999430 0.00000000 A 0.30398122 0.87950233 -mop_tetramer.pdb_134 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_135 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_136 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_137 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_138 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_139 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_140 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_141 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_142 8 15.999430 0.00000000 A 0.30251065 0.70485815 -mop_tetramer.pdb_143 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_144 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_145 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_146 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_147 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_148 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_149 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_150 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_151 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_152 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_153 7 14.006720 0.00000000 A 0.3206876 0.7016213 -mop_tetramer.pdb_154 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_155 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_156 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_157 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_158 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_159 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_160 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_161 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_162 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_163 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_164 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_165 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_166 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_167 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_168 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_169 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_170 1 1.007947 0.00000000 A 0.11034277 0.058955969 -mop_tetramer.pdb_171 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_172 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_173 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_174 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_175 1 1.007947 0.00000000 A 0.25725815 0.06531786 -mop_tetramer.pdb_176 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_177 8 15.999430 0.00000000 A 0.30251065 0.70485815 -mop_tetramer.pdb_178 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_179 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_180 1 1.007947 0.00000000 A 0.25832257 0.068656285 -mop_tetramer.pdb_181 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_182 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_183 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_184 6 12.010780 0.00000000 A 0.33795318 0.45538912 -mop_tetramer.pdb_185 8 15.999430 0.00000000 A 0.30251065 0.70485815 -mop_tetramer.pdb_186 6 12.010780 0.00000000 A 0.34806469 0.36350306 -mop_tetramer.pdb_187 8 15.999430 0.00000000 A 0.30398122 0.87950233 -mop_tetramer.pdb_188 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_189 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_190 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_191 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_192 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_193 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_194 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_195 1 1.007947 0.00000000 A 0.26445434 0.066021356 -mop_tetramer.pdb_196 1 1.007947 0.00000000 A 0.26445434 0.066021356 -MOL1_0 6 12.010780 0.00000000 A 0.33795318 0.45538912 -MOL1_1 17 35.453200 0.00000000 A 0.33075278 1.1112708 -MOL1_2 1 1.007947 0.00000000 A 0.25832257 0.068656285 -MOL1_3 1 1.007947 0.00000000 A 0.25832257 0.068656285 -MOL1_4 1 1.007947 0.00000000 A 0.25832257 0.068656285 - - -[ moleculetype ] -; Name nrexcl -mop_tetramer.pdb 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass typeB chargeB massB -; residue 1 mop_tetramer.pdb rtp mop_tetramer.pdb q 0.0 - 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.64762002 12.010780 ; qtot 0.647620 - 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 2 -0.53872001 15.999430 ; qtot 0.108900 - 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 3 -0.13642000 12.010780 ; qtot -0.027520 - 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 4 -0.07603000 9.994886 ; qtot -0.103550 - 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 5 -0.13093001 9.994886 ; qtot -0.234480 - 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 6 0.00011000 12.010780 ; qtot -0.234370 - 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 7 -0.08005000 12.010780 ; qtot -0.314420 - 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 8 0.00596000 12.010780 ; qtot -0.308460 - 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 9 -0.13943000 9.994886 ; qtot -0.447890 - 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 10 0.12868001 12.010780 ; qtot -0.319210 - 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 11 -0.32003999 15.999430 ; qtot -0.639250 - 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 12 0.11275000 5.963098 ; qtot -0.526500 - 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 13 -0.21177000 9.994886 ; qtot -0.738270 - 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 14 -0.08648000 9.994886 ; qtot -0.824750 - 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 15 -0.03770000 12.010780 ; qtot -0.862450 - 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 16 -0.10497000 9.994886 ; qtot -0.967420 - 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 17 -0.12853000 9.994886 ; qtot -1.095950 - 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 18 -0.10706000 9.994886 ; qtot -1.203010 - 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 19 -0.09982000 12.010780 ; qtot -1.302830 - 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 20 -0.10765000 9.994886 ; qtot -1.410480 - 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 21 0.15435000 9.994886 ; qtot -1.256130 - 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 22 -0.57211000 11.990826 ; qtot -1.828240 - 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 23 -0.10739000 5.963098 ; qtot -1.935630 - 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 24 -0.13093001 9.994886 ; qtot -2.066560 - 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 25 -0.07603000 9.994886 ; qtot -2.142590 - 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 26 0.15259001 3.023841 ; qtot -1.990000 - 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 27 0.14157000 3.023841 ; qtot -1.848430 - 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 28 0.17722000 3.023841 ; qtot -1.671210 - 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 29 0.04367000 3.023841 ; qtot -1.627540 - 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 30 0.04367000 3.023841 ; qtot -1.583870 - 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 31 0.04367000 3.023841 ; qtot -1.540200 - 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 32 0.13703001 3.023841 ; qtot -1.403170 - 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 33 0.13774000 3.023841 ; qtot -1.265430 - 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 34 0.13696000 3.023841 ; qtot -1.128470 - 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 35 0.13470000 3.023841 ; qtot -0.993770 - 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 36 0.13876000 3.023841 ; qtot -0.855010 - 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 37 0.13041000 3.023841 ; qtot -0.724600 - 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 38 0.07935000 3.023841 ; qtot -0.645250 - 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 39 0.31632999 3.023841 ; qtot -0.328920 - 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 40 0.04436000 3.023841 ; qtot -0.284560 - 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 41 0.04436000 3.023841 ; qtot -0.240200 - 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 42 0.04436000 3.023841 ; qtot -0.195840 - 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 43 0.14157000 3.023841 ; qtot -0.054270 - 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 44 0.15259001 3.023841 ; qtot 0.098320 - 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 45 0.67596000 12.010780 ; qtot 0.774280 - 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 46 -0.61319000 15.999430 ; qtot 0.161090 - 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 47 -0.13835000 12.010780 ; qtot 0.022740 - 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 48 -0.09185000 9.994886 ; qtot -0.069110 - 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 49 -0.12548000 9.994886 ; qtot -0.194590 - 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 50 -0.01022000 12.010780 ; qtot -0.204810 - 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 51 -0.07465000 12.010780 ; qtot -0.279460 - 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 52 0.00516000 12.010780 ; qtot -0.274300 - 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 53 -0.14742000 9.994886 ; qtot -0.421720 - 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 54 0.13303000 12.010780 ; qtot -0.288690 - 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 55 -0.32471001 15.999430 ; qtot -0.613400 - 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 56 0.11240000 5.963098 ; qtot -0.501000 - 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 57 -0.20023000 9.994886 ; qtot -0.701230 - 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 58 -0.08420000 9.994886 ; qtot -0.785430 - 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 59 -0.03791000 12.010780 ; qtot -0.823340 - 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 60 -0.10870000 9.994886 ; qtot -0.932040 - 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 61 -0.12842000 9.994886 ; qtot -1.060460 - 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 62 -0.11243000 9.994886 ; qtot -1.172890 - 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 63 -0.10841000 12.010780 ; qtot -1.281300 - 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 64 -0.10638000 9.994886 ; qtot -1.387680 - 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 65 0.14579000 9.994886 ; qtot -1.241890 - 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 66 -0.56075001 11.990826 ; qtot -1.802640 - 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 67 -0.10275000 5.963098 ; qtot -1.905390 - 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 68 -0.12548000 9.994886 ; qtot -2.030870 - 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 69 -0.09185000 9.994886 ; qtot -2.122720 - 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 70 0.14517000 3.023841 ; qtot -1.977550 - 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 71 0.14120001 3.023841 ; qtot -1.836350 - 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 72 0.15497001 3.023841 ; qtot -1.681380 - 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 73 0.04640000 3.023841 ; qtot -1.634980 - 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 74 0.04640000 3.023841 ; qtot -1.588580 - 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 75 0.04640000 3.023841 ; qtot -1.542180 - 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 76 0.14064001 3.023841 ; qtot -1.401540 - 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 77 0.13856000 3.023841 ; qtot -1.262980 - 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 78 0.13733999 3.023841 ; qtot -1.125640 - 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 79 0.13446000 3.023841 ; qtot -0.991180 - 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 80 0.13517000 3.023841 ; qtot -0.856010 - 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 81 0.13105001 3.023841 ; qtot -0.724960 - 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 82 0.09043000 3.023841 ; qtot -0.634530 - 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 83 0.30098999 3.023841 ; qtot -0.333540 - 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 84 0.04499000 3.023841 ; qtot -0.288550 - 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 85 0.04499000 3.023841 ; qtot -0.243560 - 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 86 0.04499000 3.023841 ; qtot -0.198570 - 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 87 0.14120001 3.023841 ; qtot -0.057370 - 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 88 0.14517000 3.023841 ; qtot 0.087800 - 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 89 0.67640001 12.010780 ; qtot 0.764200 - 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 90 -0.59635001 15.999430 ; qtot 0.167850 - 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 91 -0.13761000 12.010780 ; qtot 0.030240 - 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 92 -0.09306000 9.994886 ; qtot -0.062820 - 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 93 -0.12635000 9.994886 ; qtot -0.189170 - 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 94 -0.00671000 12.010780 ; qtot -0.195880 - 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 95 -0.07823000 12.010780 ; qtot -0.274110 - 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 96 0.00718000 12.010780 ; qtot -0.266930 - 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 97 -0.14498000 9.994886 ; qtot -0.411910 - 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 98 0.12878001 12.010780 ; qtot -0.283130 - 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 99 -0.32455999 15.999430 ; qtot -0.607690 - 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 100 0.11275000 5.963098 ; qtot -0.494940 - 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 101 -0.20325001 9.994886 ; qtot -0.698190 - 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 102 -0.08320000 9.994886 ; qtot -0.781390 - 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 103 -0.04176000 12.010780 ; qtot -0.823150 - 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 104 -0.10956000 9.994886 ; qtot -0.932710 - 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 105 -0.13115001 9.994886 ; qtot -1.063860 - 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 106 -0.10964000 9.994886 ; qtot -1.173500 - 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 107 -0.09856000 12.010780 ; qtot -1.272060 - 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 108 -0.10828000 9.994886 ; qtot -1.380340 - 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 109 0.15069000 9.994886 ; qtot -1.229650 - 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 110 -0.56519997 11.990826 ; qtot -1.794850 - 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 111 -0.11590000 5.963098 ; qtot -1.910750 - 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 112 -0.12635000 9.994886 ; qtot -2.037100 - 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 113 -0.09306000 9.994886 ; qtot -2.130160 - 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 114 0.14278001 3.023841 ; qtot -1.987380 - 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 115 0.13936999 3.023841 ; qtot -1.848010 - 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 116 0.15820000 3.023841 ; qtot -1.689810 - 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 117 0.04607000 3.023841 ; qtot -1.643740 - 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 118 0.04607000 3.023841 ; qtot -1.597670 - 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 119 0.04607000 3.023841 ; qtot -1.551600 - 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 120 0.14082000 3.023841 ; qtot -1.410780 - 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 121 0.14124000 3.023841 ; qtot -1.269540 - 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 122 0.13755000 3.023841 ; qtot -1.131990 - 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 123 0.13806000 3.023841 ; qtot -0.993930 - 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 124 0.13956000 3.023841 ; qtot -0.854370 - 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 125 0.13548000 3.023841 ; qtot -0.718890 - 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 126 0.08478000 3.023841 ; qtot -0.634110 - 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 127 0.30993000 3.023841 ; qtot -0.324180 - 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 128 0.04618000 3.023841 ; qtot -0.278000 - 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 129 0.04618000 3.023841 ; qtot -0.231820 - 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 130 0.04618000 3.023841 ; qtot -0.185640 - 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 131 0.13936999 3.023841 ; qtot -0.046270 - 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 132 0.14278001 3.023841 ; qtot 0.096510 - 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 133 0.67479998 12.010780 ; qtot 0.771310 - 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 134 -0.60944003 15.999430 ; qtot 0.161870 - 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 135 -0.13918000 12.010780 ; qtot 0.022690 - 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 136 -0.09245000 9.994886 ; qtot -0.069760 - 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 137 -0.12800001 9.994886 ; qtot -0.197760 - 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 138 -0.00565000 12.010780 ; qtot -0.203410 - 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 139 -0.07834000 12.010780 ; qtot -0.281750 - 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 140 0.00818000 12.010780 ; qtot -0.273570 - 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 141 -0.14714000 9.994886 ; qtot -0.420710 - 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 142 0.12879001 12.010780 ; qtot -0.291920 - 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 143 -0.32596001 15.999430 ; qtot -0.617880 - 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 144 0.11286000 5.963098 ; qtot -0.505020 - 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 145 -0.20214000 9.994886 ; qtot -0.707160 - 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 146 -0.08344000 9.994886 ; qtot -0.790600 - 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 147 -0.04498000 12.010780 ; qtot -0.835580 - 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 148 -0.10811000 9.994886 ; qtot -0.943690 - 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 149 -0.13541000 9.994886 ; qtot -1.079100 - 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 150 -0.10105000 9.994886 ; qtot -1.180150 - 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 151 -0.11220000 12.010780 ; qtot -1.292350 - 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 152 -0.09984000 9.994886 ; qtot -1.392190 - 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 153 0.16243000 9.994886 ; qtot -1.229760 - 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 154 -0.55646002 11.990826 ; qtot -1.786220 - 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 155 -0.10404000 5.963098 ; qtot -1.890260 - 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 156 -0.12800001 9.994886 ; qtot -2.018260 - 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 157 -0.09245000 9.994886 ; qtot -2.110710 - 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 158 0.14627001 3.023841 ; qtot -1.964440 - 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 159 0.14005999 3.023841 ; qtot -1.824380 - 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 160 0.15737000 3.023841 ; qtot -1.667010 - 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 161 0.04596000 3.023841 ; qtot -1.621050 - 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 162 0.04596000 3.023841 ; qtot -1.575090 - 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 163 0.04596000 3.023841 ; qtot -1.529130 - 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 164 0.14199001 3.023841 ; qtot -1.387140 - 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 165 0.14224000 3.023841 ; qtot -1.244900 - 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 166 0.13447000 3.023841 ; qtot -1.110430 - 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 167 0.13242000 3.023841 ; qtot -0.978010 - 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 168 0.14301001 3.023841 ; qtot -0.835000 - 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 169 0.13336000 3.023841 ; qtot -0.701640 - 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 170 0.08643000 3.023841 ; qtot -0.615210 - 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 171 0.32449001 3.023841 ; qtot -0.290720 - 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 172 0.04735000 3.023841 ; qtot -0.243370 - 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 173 0.04735000 3.023841 ; qtot -0.196020 - 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 174 0.04735000 3.023841 ; qtot -0.148670 - 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 175 0.14005999 3.023841 ; qtot -0.008610 - 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 176 0.14627001 3.023841 ; qtot 0.137660 - 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 177 0.12425000 5.963098 ; qtot 0.261910 - 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 178 -0.42899999 15.999430 ; qtot -0.167090 - 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 179 0.05103000 3.023841 ; qtot -0.116060 - 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 180 0.05103000 3.023841 ; qtot -0.065030 - 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 181 0.05103000 3.023841 ; qtot -0.014000 - 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 182 -0.11535000 5.963098 ; qtot -0.129350 - 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 183 0.18910000 12.010780 ; qtot 0.059750 - 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 184 -0.11535000 5.963098 ; qtot -0.055600 - 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 185 -0.11535000 5.963098 ; qtot -0.170950 - 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 186 -0.44975999 15.999430 ; qtot -0.620710 - 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 187 0.75462002 12.010780 ; qtot 0.133910 - 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 188 -0.60389000 15.999430 ; qtot -0.469980 - 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 189 0.05222000 3.023841 ; qtot -0.417760 - 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 190 0.05222000 3.023841 ; qtot -0.365540 - 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 191 0.05222000 3.023841 ; qtot -0.313320 - 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 192 0.05222000 3.023841 ; qtot -0.261100 - 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 193 0.05222000 3.023841 ; qtot -0.208880 - 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 194 0.05222000 3.023841 ; qtot -0.156660 - 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 195 0.05222000 3.023841 ; qtot -0.104440 - 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 196 0.05222000 3.023841 ; qtot -0.052220 - 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 197 0.05222000 3.023841 ; qtot 0.000000 - -[ bonds ] -; ai aj funct c0 c1 c2 c3 - 1 178 1 0.13457 252005.673257 - 1 2 1 0.12252 487602.327766 - 1 3 1 0.14546 233580.248618 - 3 4 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180.0000000 1.3946667 2 - 54 55 57 53 4 180.0000000 1.5341333 2 - 8 15 7 9 4 180.0000000 1.5341333 2 - - -[ moleculetype ] -; Name nrexcl -MOL1 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass typeB chargeB massB -; residue 1 MOL1 rtp MOL1 q 0.0 - 1 MOL1_0 1 MOL1 C 1 0.01371000 5.963098 ; qtot 0.013710 - 2 MOL1_1 1 MOL1 Cl 2 -0.18900000 35.453200 ; qtot -0.175290 - 3 MOL1_2 1 MOL1 H 3 0.05843000 3.023841 ; qtot -0.116860 - 4 MOL1_3 1 MOL1 H 4 0.05843000 3.023841 ; qtot -0.058430 - 5 MOL1_4 1 MOL1 H 5 0.05843000 3.023841 ; qtot 0.000000 - -[ bonds ] -; ai aj funct c0 c1 c2 c3 - 1 2 1 0.17915 144269.526419 - 1 3 1 0.10939 309655.084322 - 1 4 1 0.10939 309655.084322 - 1 5 1 0.10939 309655.084322 - -[ angles ] -; ai aj ak funct c0 c1 c2 c3 - 4 1 5 1 115.6031000 408.161690 - 3 1 4 1 115.6031000 408.161690 - 2 1 5 1 116.5475863 445.222087 - 2 1 4 1 116.5475863 445.222087 - 2 1 3 1 116.5475863 445.222087 - 3 1 5 1 115.6031000 408.161690 - -[ system ] -; Name -FOO - -[ molecules ] -; Compound #mols -mop_tetramer.pdb 1 -MOL1 634 diff --git a/terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.mol b/terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.mol deleted file mode 100644 index 994be43..0000000 --- a/terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.mol +++ /dev/null @@ -1,410 +0,0 @@ -mop_tetramer.pdb - OpenBabel09162417033D - -197208 0 0 1 0 0 0 0 0999 V2000 - -3.3200 -5.0330 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2970 -5.3730 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9470 -3.5940 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8500 -3.0440 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5160 -1.6240 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2080 -0.6450 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8820 0.7990 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5000 1.3340 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2850 2.7910 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3680 3.7100 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0200 5.0380 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0210 5.9870 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7120 3.2170 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9590 1.7850 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6400 0.4830 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6000 -0.4090 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7200 -1.2760 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9220 -1.2630 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9920 -0.4100 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8540 0.4410 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1130 -0.5630 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2540 -1.9250 1.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4440 -0.1710 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2440 -1.1860 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5790 -2.5970 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1810 -3.7320 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6430 -1.3290 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7240 3.1750 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5540 6.9770 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4370 5.8060 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8080 5.9950 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5310 3.8590 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9460 1.4110 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3600 -0.6310 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5020 -2.1880 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5440 -2.1510 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8030 0.8520 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9660 0.1500 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2260 -2.5880 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7430 -0.8850 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2530 -0.1270 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3750 0.8170 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6820 -0.5400 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2580 -2.9710 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1800 -2.3160 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6030 -3.3690 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1020 -1.9760 3.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2400 -1.3820 4.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2230 -1.1820 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0290 -1.4700 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9900 -1.2350 8.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3110 0.1020 8.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4090 0.1790 10.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0850 -0.9410 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1550 -0.6900 12.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8920 -1.7620 13.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6950 -2.2080 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6470 -2.3470 9.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5430 1.3230 8.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5550 1.8190 7.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8280 2.9820 6.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0930 3.6880 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1090 3.2180 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8280 2.0400 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5180 3.7950 7.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2030 3.7380 6.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4500 5.2670 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8540 -1.9720 6.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8810 -2.1830 4.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1070 -1.0540 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0940 -0.7160 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7370 1.1100 10.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0120 -1.3880 14.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6050 -2.5800 13.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8610 -2.1140 13.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5350 -3.0940 11.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4670 -3.3260 8.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7600 1.1540 6.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3200 3.0400 5.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4290 4.2570 5.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6670 1.5410 8.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1280 3.2820 8.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5740 4.0760 5.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9450 5.8940 7.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4550 5.6780 7.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9030 5.3740 8.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9270 -2.1460 6.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9950 -2.5360 4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5380 2.4280 5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0790 2.1350 4.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7400 1.7120 6.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8330 2.3900 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1000 1.7360 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3340 0.3180 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6070 -0.3640 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1800 -0.4010 8.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5290 -0.9720 8.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2530 -1.5920 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4620 -2.1420 7.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2430 -2.7180 6.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6750 -1.6430 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3760 -1.0320 5.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4640 0.1160 9.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1270 -0.3740 10.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4020 0.1970 11.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9960 1.2710 11.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3140 1.7990 11.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0230 1.2310 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8670 3.0560 12.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.9990 4.2330 12.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1130 2.7630 13.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2090 -0.3990 6.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9510 0.2650 5.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6790 3.4060 7.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8430 2.3080 7.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9760 -0.9360 9.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1770 -3.0750 7.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5010 -1.9760 6.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7350 -3.5800 6.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1830 -2.0870 5.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9820 -0.9970 4.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5590 -0.9430 9.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3180 0.1430 11.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3170 1.9250 12.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8320 1.8100 9.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8530 3.2860 11.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0590 3.9810 12.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1780 2.6010 14.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6390 3.5920 14.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7290 1.8620 13.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2920 -1.4570 5.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1410 -0.2870 5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8320 4.7380 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6310 4.8640 10.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8000 5.6220 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9030 6.2310 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8550 7.1260 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7040 7.6340 8.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6210 8.6650 8.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1250 8.6070 8.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9160 9.7840 8.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3190 10.9340 7.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2040 11.9270 7.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6910 13.0780 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8890 10.9840 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0580 9.8740 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8410 7.4520 9.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6520 6.0780 8.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2630 4.9390 9.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0810 5.1380 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3160 6.4880 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6760 7.6200 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1140 6.7440 12.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 - 19.5740 6.1540 13.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5440 6.2110 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6420 6.9860 8.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7520 5.9870 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0310 5.9600 11.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7970 7.2390 10.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9870 9.7700 8.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5280 13.7390 6.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0040 13.6220 7.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2030 12.8060 5.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3930 11.8600 6.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9790 9.9930 7.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8240 5.8830 7.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8050 3.9660 9.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2250 4.2970 11.1000 H 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 -184193 1 0 0 0 0 -184194 1 0 0 0 0 -184192 1 0 0 0 0 -185197 1 0 0 0 0 -185183 1 0 0 0 0 -186187 1 0 0 0 0 -186183 1 0 0 0 0 -187188 2 0 0 0 0 -191182 1 0 0 0 0 -195185 1 0 0 0 0 -196185 1 0 0 0 0 -M END diff --git a/terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.pdb b/terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.pdb deleted file mode 100644 index 37b784f..0000000 --- a/terphenyl_simulations/data/topology_manager/42a259a82cfd521aaebb98cbfc8f2fa2/molecule/mop_tetramer.pdb +++ /dev/null @@ -1,200 +0,0 @@ -CRYST1 31.467 26.416 23.961 90.00 90.00 90.00 P 1 -HETATM 1 C MOP 1 -3.320 -5.033 0.123 0.00 0.00 C -HETATM 2 O MOP 1 -4.297 -5.373 -0.610 0.00 0.00 O -HETATM 3 C MOP 1 -2.947 -3.594 0.090 0.00 0.00 C -HETATM 4 C MOP 1 -1.850 -3.044 0.928 0.00 0.00 C -HETATM 5 C MOP 1 -1.516 -1.624 0.965 0.00 0.00 C -HETATM 6 C MOP 1 -2.208 -0.645 0.117 0.00 0.00 C -HETATM 7 C MOP 1 -1.882 0.799 0.105 0.00 0.00 C -HETATM 8 C MOP 1 -0.500 1.334 -0.168 0.00 0.00 C -HETATM 9 C MOP 1 -0.285 2.791 -0.046 0.00 0.00 C -HETATM 10 C MOP 1 -1.368 3.710 0.204 0.00 0.00 C -HETATM 11 O MOP 1 -1.020 5.038 0.208 0.00 0.00 O -HETATM 12 C MOP 1 -2.021 5.987 0.530 0.00 0.00 C -HETATM 13 C MOP 1 -2.712 3.217 0.404 0.00 0.00 C -HETATM 14 C MOP 1 -2.959 1.785 0.353 0.00 0.00 C -HETATM 15 C MOP 1 0.640 0.483 -0.545 0.00 0.00 C -HETATM 16 C MOP 1 0.600 -0.409 -1.719 0.00 0.00 C -HETATM 17 C MOP 1 1.720 -1.276 -2.052 0.00 0.00 C -HETATM 18 C MOP 1 2.922 -1.263 -1.232 0.00 0.00 C -HETATM 19 C MOP 1 2.992 -0.410 -0.042 0.00 0.00 C -HETATM 20 C MOP 1 1.854 0.441 0.291 0.00 0.00 C -HETATM 21 C MOP 1 4.113 -0.563 0.977 0.00 0.00 C -HETATM 22 N MOP 1 4.254 -1.925 1.519 0.00 0.00 N -HETATM 23 C MOP 1 5.444 -0.171 0.314 0.00 0.00 C -HETATM 24 C MOP 1 -3.244 -1.186 -0.779 0.00 0.00 C -HETATM 25 C MOP 1 -3.579 -2.597 -0.804 0.00 0.00 C -HETATM 26 H MOP 1 -1.181 -3.732 1.437 0.00 0.00 H -HETATM 27 H MOP 1 -0.643 -1.329 1.542 0.00 0.00 H -HETATM 28 H MOP 1 0.724 3.175 -0.141 0.00 0.00 H -HETATM 29 H MOP 1 -1.554 6.977 0.537 0.00 0.00 H -HETATM 30 H MOP 1 -2.437 5.806 1.525 0.00 0.00 H -HETATM 31 H MOP 1 -2.808 5.995 -0.231 0.00 0.00 H -HETATM 32 H MOP 1 -3.531 3.859 0.685 0.00 0.00 H -HETATM 33 H MOP 1 -3.946 1.411 0.598 0.00 0.00 H -HETATM 34 H MOP 1 -0.360 -0.631 -2.167 0.00 0.00 H -HETATM 35 H MOP 1 1.502 -2.188 -2.597 0.00 0.00 H -HETATM 36 H MOP 1 3.544 -2.151 -1.252 0.00 0.00 H -HETATM 37 H MOP 1 1.803 0.852 1.294 0.00 0.00 H -HETATM 38 H MOP 1 3.966 0.150 1.800 0.00 0.00 H -HETATM 39 H MOP 1 4.226 -2.588 0.756 0.00 0.00 H -HETATM 40 H MOP 1 5.743 -0.885 -0.463 0.00 0.00 H -HETATM 41 H MOP 1 6.253 -0.127 1.053 0.00 0.00 H -HETATM 42 H MOP 1 5.375 0.817 -0.156 0.00 0.00 H -HETATM 43 H MOP 1 -3.682 -0.540 -1.524 0.00 0.00 H -HETATM 44 H MOP 1 -4.258 -2.971 -1.564 0.00 0.00 H -HETATM 45 C MOP 2 3.180 -2.316 2.363 0.00 0.00 C -HETATM 46 O MOP 2 2.603 -3.369 1.985 0.00 0.00 O -HETATM 47 C MOP 2 3.102 -1.976 3.788 0.00 0.00 C -HETATM 48 C MOP 2 4.240 -1.382 4.517 0.00 0.00 C -HETATM 49 C MOP 2 4.223 -1.182 5.958 0.00 0.00 C -HETATM 50 C MOP 2 3.029 -1.470 6.768 0.00 0.00 C -HETATM 51 C MOP 2 2.990 -1.235 8.229 0.00 0.00 C -HETATM 52 C MOP 2 3.311 0.102 8.847 0.00 0.00 C -HETATM 53 C MOP 2 3.409 0.179 10.318 0.00 0.00 C -HETATM 54 C MOP 2 3.085 -0.941 11.169 0.00 0.00 C -HETATM 55 O MOP 2 3.155 -0.690 12.516 0.00 0.00 O -HETATM 56 C MOP 2 2.892 -1.762 13.404 0.00 0.00 C -HETATM 57 C MOP 2 2.695 -2.208 10.589 0.00 0.00 C -HETATM 58 C MOP 2 2.647 -2.347 9.143 0.00 0.00 C -HETATM 59 C MOP 2 3.543 1.323 8.053 0.00 0.00 C -HETATM 60 C MOP 2 2.555 1.819 7.076 0.00 0.00 C -HETATM 61 C MOP 2 2.828 2.982 6.245 0.00 0.00 C -HETATM 62 C MOP 2 4.093 3.688 6.372 0.00 0.00 C -HETATM 63 C MOP 2 5.109 3.218 7.316 0.00 0.00 C -HETATM 64 C MOP 2 4.828 2.040 8.135 0.00 0.00 C -HETATM 65 C MOP 2 6.518 3.795 7.318 0.00 0.00 C -HETATM 66 N MOP 2 7.203 3.738 6.016 0.00 0.00 N -HETATM 67 C MOP 2 6.450 5.267 7.753 0.00 0.00 C -HETATM 68 C MOP 2 1.854 -1.972 6.037 0.00 0.00 C -HETATM 69 C MOP 2 1.881 -2.183 4.599 0.00 0.00 C -HETATM 70 H MOP 2 5.107 -1.054 3.956 0.00 0.00 H -HETATM 71 H MOP 2 5.094 -0.716 6.406 0.00 0.00 H -HETATM 72 H MOP 2 3.737 1.110 10.766 0.00 0.00 H -HETATM 73 H MOP 2 3.012 -1.388 14.426 0.00 0.00 H -HETATM 74 H MOP 2 3.605 -2.580 13.261 0.00 0.00 H -HETATM 75 H MOP 2 1.861 -2.114 13.297 0.00 0.00 H -HETATM 76 H MOP 2 2.535 -3.094 11.185 0.00 0.00 H -HETATM 77 H MOP 2 2.467 -3.326 8.710 0.00 0.00 H -HETATM 78 H MOP 2 1.760 1.154 6.761 0.00 0.00 H -HETATM 79 H MOP 2 2.320 3.040 5.288 0.00 0.00 H -HETATM 80 H MOP 2 4.429 4.257 5.512 0.00 0.00 H -HETATM 81 H MOP 2 5.667 1.541 8.610 0.00 0.00 H -HETATM 82 H MOP 2 7.128 3.282 8.074 0.00 0.00 H -HETATM 83 H MOP 2 6.574 4.076 5.294 0.00 0.00 H -HETATM 84 H MOP 2 5.945 5.894 7.007 0.00 0.00 H -HETATM 85 H MOP 2 7.455 5.678 7.906 0.00 0.00 H -HETATM 86 H MOP 2 5.903 5.374 8.698 0.00 0.00 H -HETATM 87 H MOP 2 0.927 -2.146 6.565 0.00 0.00 H -HETATM 88 H MOP 2 0.995 -2.536 4.082 0.00 0.00 H -HETATM 89 C MOP 3 7.538 2.428 5.593 0.00 0.00 C -HETATM 90 O MOP 3 7.079 2.135 4.462 0.00 0.00 O -HETATM 91 C MOP 3 8.740 1.712 6.038 0.00 0.00 C -HETATM 92 C MOP 3 9.833 2.390 6.761 0.00 0.00 C -HETATM 93 C MOP 3 11.100 1.736 7.049 0.00 0.00 C -HETATM 94 C MOP 3 11.334 0.318 6.730 0.00 0.00 C -HETATM 95 C MOP 3 12.607 -0.364 7.051 0.00 0.00 C -HETATM 96 C MOP 3 13.180 -0.401 8.443 0.00 0.00 C -HETATM 97 C MOP 3 14.529 -0.972 8.626 0.00 0.00 C -HETATM 98 C MOP 3 15.253 -1.592 7.541 0.00 0.00 C -HETATM 99 O MOP 3 16.462 -2.142 7.888 0.00 0.00 O -HETATM 100 C MOP 3 17.243 -2.718 6.856 0.00 0.00 C -HETATM 101 C MOP 3 14.675 -1.643 6.216 0.00 0.00 C -HETATM 102 C MOP 3 13.376 -1.032 5.978 0.00 0.00 C -HETATM 103 C MOP 3 12.464 0.116 9.622 0.00 0.00 C -HETATM 104 C MOP 3 11.127 -0.374 10.002 0.00 0.00 C -HETATM 105 C MOP 3 10.402 0.197 11.127 0.00 0.00 C -HETATM 106 C MOP 3 10.996 1.271 11.909 0.00 0.00 C -HETATM 107 C MOP 3 12.314 1.799 11.551 0.00 0.00 C -HETATM 108 C MOP 3 13.023 1.231 10.408 0.00 0.00 C -HETATM 109 C MOP 3 12.867 3.056 12.206 0.00 0.00 C -HETATM 110 N MOP 3 11.999 4.233 12.110 0.00 0.00 N -HETATM 111 C MOP 3 13.113 2.763 13.700 0.00 0.00 C -HETATM 112 C MOP 3 10.209 -0.399 6.107 0.00 0.00 C -HETATM 113 C MOP 3 8.951 0.265 5.803 0.00 0.00 C -HETATM 114 H MOP 3 9.679 3.406 7.104 0.00 0.00 H -HETATM 115 H MOP 3 11.843 2.308 7.593 0.00 0.00 H -HETATM 116 H MOP 3 14.976 -0.936 9.612 0.00 0.00 H -HETATM 117 H MOP 3 18.177 -3.075 7.303 0.00 0.00 H -HETATM 118 H MOP 3 17.501 -1.976 6.094 0.00 0.00 H -HETATM 119 H MOP 3 16.735 -3.580 6.414 0.00 0.00 H -HETATM 120 H MOP 3 15.183 -2.087 5.374 0.00 0.00 H -HETATM 121 H MOP 3 12.982 -0.997 4.968 0.00 0.00 H -HETATM 122 H MOP 3 10.559 -0.943 9.275 0.00 0.00 H -HETATM 123 H MOP 3 9.318 0.143 11.099 0.00 0.00 H -HETATM 124 H MOP 3 10.317 1.925 12.444 0.00 0.00 H -HETATM 125 H MOP 3 13.832 1.810 9.971 0.00 0.00 H -HETATM 126 H MOP 3 13.853 3.286 11.782 0.00 0.00 H -HETATM 127 H MOP 3 11.059 3.981 12.395 0.00 0.00 H -HETATM 128 H MOP 3 12.178 2.601 14.245 0.00 0.00 H -HETATM 129 H MOP 3 13.639 3.592 14.179 0.00 0.00 H -HETATM 130 H MOP 3 13.729 1.862 13.828 0.00 0.00 H -HETATM 131 H MOP 3 10.292 -1.457 5.899 0.00 0.00 H -HETATM 132 H MOP 3 8.141 -0.287 5.340 0.00 0.00 H -HETATM 133 C MOP 4 11.832 4.738 10.788 0.00 0.00 C -HETATM 134 O MOP 4 10.631 4.864 10.461 0.00 0.00 O -HETATM 135 C MOP 4 12.800 5.622 10.132 0.00 0.00 C -HETATM 136 C MOP 4 13.903 6.231 10.882 0.00 0.00 C -HETATM 137 C MOP 4 14.855 7.126 10.262 0.00 0.00 C -HETATM 138 C MOP 4 14.704 7.634 8.895 0.00 0.00 C -HETATM 139 C MOP 4 15.621 8.665 8.339 0.00 0.00 C -HETATM 140 C MOP 4 17.125 8.607 8.500 0.00 0.00 C -HETATM 141 C MOP 4 17.916 9.784 8.092 0.00 0.00 C -HETATM 142 C MOP 4 17.319 10.934 7.460 0.00 0.00 C -HETATM 143 O MOP 4 18.204 11.927 7.114 0.00 0.00 O -HETATM 144 C MOP 4 17.691 13.078 6.460 0.00 0.00 C -HETATM 145 C MOP 4 15.889 10.984 7.246 0.00 0.00 C -HETATM 146 C MOP 4 15.058 9.874 7.688 0.00 0.00 C -HETATM 147 C MOP 4 17.841 7.452 9.076 0.00 0.00 C -HETATM 148 C MOP 4 17.652 6.078 8.577 0.00 0.00 C -HETATM 149 C MOP 4 18.263 4.939 9.244 0.00 0.00 C -HETATM 150 C MOP 4 19.081 5.138 10.431 0.00 0.00 C -HETATM 151 C MOP 4 19.316 6.488 10.944 0.00 0.00 C -HETATM 152 C MOP 4 18.676 7.620 10.282 0.00 0.00 C -HETATM 153 C MOP 4 20.114 6.744 12.207 0.00 0.00 C -HETATM 154 N MOP 4 19.574 6.154 13.419 0.00 0.00 N -HETATM 155 C MOP 4 21.544 6.211 12.019 0.00 0.00 C -HETATM 156 C MOP 4 13.642 6.986 8.105 0.00 0.00 C -HETATM 157 C MOP 4 12.752 5.987 8.694 0.00 0.00 C -HETATM 158 H MOP 4 14.031 5.960 11.923 0.00 0.00 H -HETATM 159 H MOP 4 15.797 7.239 10.771 0.00 0.00 H -HETATM 160 H MOP 4 18.987 9.770 8.256 0.00 0.00 H -HETATM 161 H MOP 4 18.528 13.739 6.226 0.00 0.00 H -HETATM 162 H MOP 4 17.004 13.622 7.113 0.00 0.00 H -HETATM 163 H MOP 4 17.203 12.806 5.519 0.00 0.00 H -HETATM 164 H MOP 4 15.393 11.860 6.854 0.00 0.00 H -HETATM 165 H MOP 4 13.979 9.993 7.682 0.00 0.00 H -HETATM 166 H MOP 4 16.824 5.883 7.902 0.00 0.00 H -HETATM 167 H MOP 4 17.805 3.966 9.097 0.00 0.00 H -HETATM 168 H MOP 4 19.225 4.297 11.100 0.00 0.00 H -HETATM 169 H MOP 4 18.584 8.545 10.844 0.00 0.00 H -HETATM 170 H MOP 4 20.228 7.828 12.353 0.00 0.00 H -HETATM 171 H MOP 4 19.407 5.156 13.347 0.00 0.00 H -HETATM 172 H MOP 4 21.568 5.122 11.894 0.00 0.00 H -HETATM 173 H MOP 4 22.170 6.459 12.884 0.00 0.00 H -HETATM 174 H MOP 4 22.013 6.658 11.135 0.00 0.00 H -HETATM 175 H MOP 4 13.563 7.180 7.045 0.00 0.00 H -HETATM 176 H MOP 4 12.011 5.485 8.081 0.00 0.00 H -TER 177 MOP 4 -HETATM 178 C CAP 5 -3.034 -7.078 1.239 0.00 0.00 C -HETATM 179 O CAP 5 -2.547 -5.766 1.003 0.00 0.00 O -HETATM 180 H CAP 5 -4.029 -7.047 1.697 0.00 0.00 H -HETATM 181 H CAP 5 -2.359 -7.567 1.948 0.00 0.00 H -HETATM 182 H CAP 5 -3.044 -7.677 0.322 0.00 0.00 H -HETATM 183 C CAP 6 17.230 10.194 14.173 0.00 0.00 C -HETATM 184 C CAP 6 16.943 8.681 14.202 0.00 0.00 C -HETATM 185 C CAP 6 16.363 8.339 15.584 0.00 0.00 C -HETATM 186 C CAP 6 15.913 8.415 13.109 0.00 0.00 C -HETATM 187 O CAP 6 18.220 8.074 13.907 0.00 0.00 O -HETATM 188 C CAP 6 18.370 6.704 13.935 0.00 0.00 C -HETATM 189 O CAP 6 17.687 5.788 14.429 0.00 0.00 O -HETATM 190 H CAP 6 16.326 10.787 14.351 0.00 0.00 H -HETATM 191 H CAP 6 17.974 10.464 14.929 0.00 0.00 H -HETATM 192 H CAP 6 17.647 10.493 13.203 0.00 0.00 H -HETATM 193 H CAP 6 17.115 8.450 16.364 0.00 0.00 H -HETATM 194 H CAP 6 15.983 7.313 15.628 0.00 0.00 H -HETATM 195 H CAP 6 15.509 8.987 15.817 0.00 0.00 H -HETATM 196 H CAP 6 16.306 8.745 12.143 0.00 0.00 H -HETATM 197 H CAP 6 15.683 7.350 13.042 0.00 0.00 H -HETATM 198 H CAP 6 14.974 8.950 13.289 0.00 0.00 H -END diff --git a/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.mol b/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.mol index d174162..4085188 100644 --- a/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.mol +++ b/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.mol @@ -1,160 +1,160 @@ mop_trimer.pdb - OpenBabel09162417043D + OpenBabel09252422053D 153161 0 0 1 0 0 0 0 0999 V2000 - -3.2720 -5.0560 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2140 -5.3990 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9150 -3.6100 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8410 -3.0520 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5210 -1.6280 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2190 -0.6530 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8980 0.7910 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5200 1.3300 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2980 2.7870 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3910 3.7080 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0370 5.0380 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0460 5.9810 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7370 3.2090 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9800 1.7760 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0320 6.6800 8.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7440 4.2500 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4860 4.8620 10.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3230 4.9290 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2500 5.5460 10.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1420 5.3800 7.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5940 5.8410 8.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3790 4.1450 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4830 7.3910 9.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9460 6.7810 8.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2900 6.9820 7.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1420 3.2420 7.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6810 4.2360 8.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8320 4.4860 6.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1134 1 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 @@ -168,8 +168,8 @@ mop_trimer.pdb 8 9 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 @@ -249,8 +249,8 @@ mop_trimer.pdb 83 66 1 0 0 0 0 84 67 1 0 0 0 0 88 69 1 0 0 0 0 - 89 91 1 0 0 0 0 89 66 1 0 0 0 0 + 89 91 1 0 0 0 0 90 89 2 0 0 0 0 91 92 1 0 0 0 0 92114 1 0 0 0 0 @@ -272,7 +272,6 @@ mop_trimer.pdb 103104 2 0 0 0 0 103108 1 0 0 0 0 104105 1 0 0 0 0 -105123 1 0 0 0 0 105106 2 0 0 0 0 106124 1 0 0 0 0 107106 1 0 0 0 0 @@ -293,6 +292,7 @@ mop_trimer.pdb 120101 1 0 0 0 0 121102 1 0 0 0 0 122104 1 0 0 0 0 +123105 1 0 0 0 0 125108 1 0 0 0 0 131112 1 0 0 0 0 132113 1 0 0 0 0 diff --git a/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.pdb b/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.pdb index dbcf130..bba2d53 100644 --- a/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.pdb +++ b/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.pdb @@ -1,156 +1,156 @@ -CRYST1 27.421 20.036 22.010 90.00 90.00 90.00 P 1 -HETATM 1 C MOP 1 -3.272 -5.056 0.090 0.00 0.00 C -HETATM 2 O MOP 1 -4.214 -5.399 -0.677 0.00 0.00 O -HETATM 3 C MOP 1 -2.915 -3.610 0.083 0.00 0.00 C -HETATM 4 C MOP 1 -1.841 -3.052 0.945 0.00 0.00 C -HETATM 5 C MOP 1 -1.521 -1.628 0.986 0.00 0.00 C -HETATM 6 C MOP 1 -2.219 -0.653 0.131 0.00 0.00 C -HETATM 7 C MOP 1 -1.898 0.791 0.117 0.00 0.00 C -HETATM 8 C MOP 1 -0.520 1.330 -0.163 0.00 0.00 C -HETATM 9 C MOP 1 -0.298 2.787 -0.048 0.00 0.00 C -HETATM 10 C MOP 1 -1.391 3.708 0.194 0.00 0.00 C -HETATM 11 O MOP 1 -1.037 5.038 0.199 0.00 0.00 O -HETATM 12 C MOP 1 -2.046 5.981 0.514 0.00 0.00 C -HETATM 13 C MOP 1 -2.737 3.209 0.390 0.00 0.00 C -HETATM 14 C MOP 1 -2.980 1.776 0.348 0.00 0.00 C -HETATM 15 C MOP 1 0.621 0.477 -0.538 0.00 0.00 C -HETATM 16 C MOP 1 0.578 -0.418 -1.708 0.00 0.00 C -HETATM 17 C MOP 1 1.691 -1.297 -2.033 0.00 0.00 C -HETATM 18 C MOP 1 2.894 -1.280 -1.217 0.00 0.00 C -HETATM 19 C MOP 1 2.973 -0.411 -0.040 0.00 0.00 C -HETATM 20 C MOP 1 1.841 0.449 0.289 0.00 0.00 C -HETATM 21 C MOP 1 4.101 -0.550 0.973 0.00 0.00 C -HETATM 22 N MOP 1 4.242 -1.902 1.534 0.00 0.00 N -HETATM 23 C MOP 1 5.423 -0.165 0.288 0.00 0.00 C -HETATM 24 C MOP 1 -3.241 -1.202 -0.771 0.00 0.00 C -HETATM 25 C MOP 1 -3.569 -2.613 -0.797 0.00 0.00 C -HETATM 26 H MOP 1 -1.182 -3.733 1.475 0.00 0.00 H -HETATM 27 H MOP 1 -0.655 -1.325 1.568 0.00 0.00 H -HETATM 28 H MOP 1 0.701 3.171 -0.136 0.00 0.00 H -HETATM 29 H MOP 1 -1.577 6.970 0.524 0.00 0.00 H -HETATM 30 H MOP 1 -2.466 5.799 1.508 0.00 0.00 H -HETATM 31 H MOP 1 -2.826 5.986 -0.252 0.00 0.00 H -HETATM 32 H MOP 1 -3.565 3.856 0.642 0.00 0.00 H -HETATM 33 H MOP 1 -3.974 1.404 0.563 0.00 0.00 H -HETATM 34 H MOP 1 -0.379 -0.621 -2.173 0.00 0.00 H -HETATM 35 H MOP 1 1.469 -2.210 -2.574 0.00 0.00 H -HETATM 36 H MOP 1 3.513 -2.171 -1.228 0.00 0.00 H -HETATM 37 H MOP 1 1.804 0.885 1.282 0.00 0.00 H -HETATM 38 H MOP 1 3.962 0.174 1.787 0.00 0.00 H -HETATM 39 H MOP 1 4.219 -2.576 0.778 0.00 0.00 H -HETATM 40 H MOP 1 5.707 -0.882 -0.492 0.00 0.00 H -HETATM 41 H MOP 1 6.243 -0.119 1.013 0.00 0.00 H -HETATM 42 H MOP 1 5.346 0.822 -0.186 0.00 0.00 H -HETATM 43 H MOP 1 -3.694 -0.560 -1.513 0.00 0.00 H -HETATM 44 H MOP 1 -4.270 -2.983 -1.533 0.00 0.00 H -HETATM 45 C MOP 2 3.159 -2.289 2.371 0.00 0.00 C -HETATM 46 O MOP 2 2.574 -3.326 1.986 0.00 0.00 O -HETATM 47 C MOP 2 3.085 -1.960 3.800 0.00 0.00 C -HETATM 48 C MOP 2 4.225 -1.374 4.530 0.00 0.00 C -HETATM 49 C MOP 2 4.213 -1.180 5.970 0.00 0.00 C -HETATM 50 C MOP 2 3.023 -1.473 6.783 0.00 0.00 C -HETATM 51 C MOP 2 2.987 -1.235 8.242 0.00 0.00 C -HETATM 52 C MOP 2 3.305 0.104 8.854 0.00 0.00 C -HETATM 53 C MOP 2 3.397 0.192 10.323 0.00 0.00 C -HETATM 54 C MOP 2 3.081 -0.926 11.179 0.00 0.00 C -HETATM 55 O MOP 2 3.144 -0.663 12.525 0.00 0.00 O -HETATM 56 C MOP 2 2.895 -1.737 13.417 0.00 0.00 C -HETATM 57 C MOP 2 2.690 -2.196 10.607 0.00 0.00 C -HETATM 58 C MOP 2 2.657 -2.347 9.161 0.00 0.00 C -HETATM 59 C MOP 2 3.536 1.322 8.059 0.00 0.00 C -HETATM 60 C MOP 2 2.548 1.823 7.086 0.00 0.00 C -HETATM 61 C MOP 2 2.818 2.991 6.263 0.00 0.00 C -HETATM 62 C MOP 2 4.080 3.703 6.399 0.00 0.00 C -HETATM 63 C MOP 2 5.094 3.225 7.341 0.00 0.00 C -HETATM 64 C MOP 2 4.820 2.041 8.147 0.00 0.00 C -HETATM 65 C MOP 2 6.506 3.781 7.328 0.00 0.00 C -HETATM 66 N MOP 2 7.189 3.689 6.027 0.00 0.00 N -HETATM 67 C MOP 2 6.452 5.265 7.742 0.00 0.00 C -HETATM 68 C MOP 2 1.848 -1.981 6.056 0.00 0.00 C -HETATM 69 C MOP 2 1.870 -2.187 4.617 0.00 0.00 C -HETATM 70 H MOP 2 5.093 -1.047 3.967 0.00 0.00 H -HETATM 71 H MOP 2 5.081 -0.706 6.415 0.00 0.00 H -HETATM 72 H MOP 2 3.698 1.133 10.767 0.00 0.00 H -HETATM 73 H MOP 2 3.022 -1.355 14.436 0.00 0.00 H -HETATM 74 H MOP 2 3.616 -2.546 13.271 0.00 0.00 H -HETATM 75 H MOP 2 1.867 -2.094 13.319 0.00 0.00 H -HETATM 76 H MOP 2 2.484 -3.067 11.208 0.00 0.00 H -HETATM 77 H MOP 2 2.483 -3.328 8.734 0.00 0.00 H -HETATM 78 H MOP 2 1.745 1.164 6.777 0.00 0.00 H -HETATM 79 H MOP 2 2.312 3.056 5.305 0.00 0.00 H -HETATM 80 H MOP 2 4.417 4.274 5.541 0.00 0.00 H -HETATM 81 H MOP 2 5.662 1.530 8.604 0.00 0.00 H -HETATM 82 H MOP 2 7.114 3.282 8.094 0.00 0.00 H -HETATM 83 H MOP 2 6.572 4.050 5.308 0.00 0.00 H -HETATM 84 H MOP 2 5.935 5.883 6.998 0.00 0.00 H -HETATM 85 H MOP 2 7.459 5.676 7.874 0.00 0.00 H -HETATM 86 H MOP 2 5.921 5.386 8.695 0.00 0.00 H -HETATM 87 H MOP 2 0.924 -2.167 6.586 0.00 0.00 H -HETATM 88 H MOP 2 0.991 -2.563 4.106 0.00 0.00 H -HETATM 89 C MOP 3 7.449 2.351 5.606 0.00 0.00 C -HETATM 90 O MOP 3 6.955 2.081 4.490 0.00 0.00 O -HETATM 91 C MOP 3 8.640 1.600 6.012 0.00 0.00 C -HETATM 92 C MOP 3 9.734 2.252 6.738 0.00 0.00 C -HETATM 93 C MOP 3 10.919 1.534 7.146 0.00 0.00 C -HETATM 94 C MOP 3 11.216 0.166 6.718 0.00 0.00 C -HETATM 95 C MOP 3 12.507 -0.490 7.050 0.00 0.00 C -HETATM 96 C MOP 3 13.121 -0.449 8.433 0.00 0.00 C -HETATM 97 C MOP 3 14.490 -0.970 8.605 0.00 0.00 C -HETATM 98 C MOP 3 15.222 -1.581 7.525 0.00 0.00 C -HETATM 99 O MOP 3 16.456 -2.071 7.869 0.00 0.00 O -HETATM 100 C MOP 3 17.221 -2.705 6.857 0.00 0.00 C -HETATM 101 C MOP 3 14.637 -1.667 6.205 0.00 0.00 C -HETATM 102 C MOP 3 13.307 -1.120 5.973 0.00 0.00 C -HETATM 103 C MOP 3 12.433 0.097 9.618 0.00 0.00 C -HETATM 104 C MOP 3 11.085 -0.343 10.019 0.00 0.00 C -HETATM 105 C MOP 3 10.370 0.302 11.109 0.00 0.00 C -HETATM 106 C MOP 3 10.988 1.395 11.842 0.00 0.00 C -HETATM 107 C MOP 3 12.336 1.842 11.497 0.00 0.00 C -HETATM 108 C MOP 3 13.036 1.203 10.387 0.00 0.00 C -HETATM 109 C MOP 3 12.985 3.030 12.182 0.00 0.00 C -HETATM 110 N MOP 3 12.285 4.293 12.028 0.00 0.00 N -HETATM 111 C MOP 3 13.120 2.730 13.683 0.00 0.00 C -HETATM 112 C MOP 3 10.113 -0.523 6.027 0.00 0.00 C -HETATM 113 C MOP 3 8.854 0.158 5.730 0.00 0.00 C -HETATM 114 H MOP 3 9.610 3.284 7.041 0.00 0.00 H -HETATM 115 H MOP 3 11.456 1.952 7.981 0.00 0.00 H -HETATM 116 H MOP 3 14.942 -0.921 9.588 0.00 0.00 H -HETATM 117 H MOP 3 18.151 -3.057 7.314 0.00 0.00 H -HETATM 118 H MOP 3 17.483 -1.996 6.066 0.00 0.00 H -HETATM 119 H MOP 3 16.696 -3.576 6.453 0.00 0.00 H -HETATM 120 H MOP 3 15.187 -2.030 5.350 0.00 0.00 H -HETATM 121 H MOP 3 12.948 -1.030 4.953 0.00 0.00 H -HETATM 122 H MOP 3 10.513 -0.955 9.329 0.00 0.00 H -HETATM 123 H MOP 3 9.288 0.224 11.119 0.00 0.00 H -HETATM 124 H MOP 3 10.344 2.067 12.398 0.00 0.00 H -HETATM 125 H MOP 3 13.886 1.725 9.958 0.00 0.00 H -HETATM 126 H MOP 3 14.019 3.141 11.817 0.00 0.00 H -HETATM 127 H MOP 3 11.312 4.250 12.306 0.00 0.00 H -HETATM 128 H MOP 3 12.145 2.640 14.177 0.00 0.00 H -HETATM 129 H MOP 3 13.678 3.523 14.193 0.00 0.00 H -HETATM 130 H MOP 3 13.662 1.790 13.845 0.00 0.00 H -HETATM 131 H MOP 3 10.191 -1.578 5.802 0.00 0.00 H -HETATM 132 H MOP 3 8.032 -0.385 5.276 0.00 0.00 H +CRYST1 27.447 20.079 22.042 90.00 90.00 90.00 P 1 +HETATM 1 C MOP 1 -3.327 -5.051 0.133 0.00 0.00 C +HETATM 2 O MOP 1 -4.277 -5.402 -0.626 0.00 0.00 O +HETATM 3 C MOP 1 -2.956 -3.611 0.092 0.00 0.00 C +HETATM 4 C MOP 1 -1.852 -3.063 0.920 0.00 0.00 C +HETATM 5 C MOP 1 -1.512 -1.645 0.946 0.00 0.00 C +HETATM 6 C MOP 1 -2.214 -0.662 0.103 0.00 0.00 C +HETATM 7 C MOP 1 -1.887 0.781 0.098 0.00 0.00 C +HETATM 8 C MOP 1 -0.506 1.321 -0.173 0.00 0.00 C +HETATM 9 C MOP 1 -0.297 2.780 -0.058 0.00 0.00 C +HETATM 10 C MOP 1 -1.383 3.696 0.201 0.00 0.00 C +HETATM 11 O MOP 1 -1.044 5.026 0.196 0.00 0.00 O +HETATM 12 C MOP 1 -2.047 5.968 0.537 0.00 0.00 C +HETATM 13 C MOP 1 -2.725 3.195 0.402 0.00 0.00 C +HETATM 14 C MOP 1 -2.966 1.764 0.352 0.00 0.00 C +HETATM 15 C MOP 1 0.639 0.470 -0.547 0.00 0.00 C +HETATM 16 C MOP 1 0.600 -0.419 -1.722 0.00 0.00 C +HETATM 17 C MOP 1 1.717 -1.291 -2.052 0.00 0.00 C +HETATM 18 C MOP 1 2.915 -1.287 -1.226 0.00 0.00 C +HETATM 19 C MOP 1 2.981 -0.447 -0.028 0.00 0.00 C +HETATM 20 C MOP 1 1.850 0.421 0.294 0.00 0.00 C +HETATM 21 C MOP 1 4.105 -0.600 0.990 0.00 0.00 C +HETATM 22 N MOP 1 4.260 -1.957 1.525 0.00 0.00 N +HETATM 23 C MOP 1 5.436 -0.200 0.334 0.00 0.00 C +HETATM 24 C MOP 1 -3.256 -1.207 -0.781 0.00 0.00 C +HETATM 25 C MOP 1 -3.600 -2.615 -0.798 0.00 0.00 C +HETATM 26 H MOP 1 -1.185 -3.753 1.428 0.00 0.00 H +HETATM 27 H MOP 1 -0.632 -1.352 1.513 0.00 0.00 H +HETATM 28 H MOP 1 0.708 3.171 -0.173 0.00 0.00 H +HETATM 29 H MOP 1 -1.587 6.961 0.543 0.00 0.00 H +HETATM 30 H MOP 1 -2.447 5.779 1.538 0.00 0.00 H +HETATM 31 H MOP 1 -2.846 5.975 -0.211 0.00 0.00 H +HETATM 32 H MOP 1 -3.550 3.837 0.669 0.00 0.00 H +HETATM 33 H MOP 1 -3.954 1.387 0.593 0.00 0.00 H +HETATM 34 H MOP 1 -0.361 -0.640 -2.172 0.00 0.00 H +HETATM 35 H MOP 1 1.496 -2.200 -2.603 0.00 0.00 H +HETATM 36 H MOP 1 3.547 -2.167 -1.263 0.00 0.00 H +HETATM 37 H MOP 1 1.804 0.848 1.291 0.00 0.00 H +HETATM 38 H MOP 1 3.952 0.106 1.817 0.00 0.00 H +HETATM 39 H MOP 1 4.234 -2.626 0.764 0.00 0.00 H +HETATM 40 H MOP 1 5.736 -0.902 -0.454 0.00 0.00 H +HETATM 41 H MOP 1 6.243 -0.168 1.074 0.00 0.00 H +HETATM 42 H MOP 1 5.367 0.796 -0.121 0.00 0.00 H +HETATM 43 H MOP 1 -3.707 -0.559 -1.528 0.00 0.00 H +HETATM 44 H MOP 1 -4.291 -2.987 -1.542 0.00 0.00 H +HETATM 45 C MOP 2 3.208 -2.375 2.387 0.00 0.00 C +HETATM 46 O MOP 2 2.674 -3.451 2.044 0.00 0.00 O +HETATM 47 C MOP 2 3.116 -1.989 3.801 0.00 0.00 C +HETATM 48 C MOP 2 4.239 -1.363 4.525 0.00 0.00 C +HETATM 49 C MOP 2 4.215 -1.146 5.963 0.00 0.00 C +HETATM 50 C MOP 2 3.024 -1.446 6.775 0.00 0.00 C +HETATM 51 C MOP 2 2.984 -1.217 8.238 0.00 0.00 C +HETATM 52 C MOP 2 3.286 0.121 8.862 0.00 0.00 C +HETATM 53 C MOP 2 3.367 0.198 10.334 0.00 0.00 C +HETATM 54 C MOP 2 3.062 -0.930 11.182 0.00 0.00 C +HETATM 55 O MOP 2 3.146 -0.688 12.530 0.00 0.00 O +HETATM 56 C MOP 2 2.878 -1.760 13.417 0.00 0.00 C +HETATM 57 C MOP 2 2.704 -2.205 10.596 0.00 0.00 C +HETATM 58 C MOP 2 2.663 -2.340 9.149 0.00 0.00 C +HETATM 59 C MOP 2 3.521 1.342 8.071 0.00 0.00 C +HETATM 60 C MOP 2 2.529 1.848 7.105 0.00 0.00 C +HETATM 61 C MOP 2 2.807 3.005 6.267 0.00 0.00 C +HETATM 62 C MOP 2 4.083 3.696 6.378 0.00 0.00 C +HETATM 63 C MOP 2 5.107 3.206 7.301 0.00 0.00 C +HETATM 64 C MOP 2 4.819 2.039 8.132 0.00 0.00 C +HETATM 65 C MOP 2 6.526 3.754 7.273 0.00 0.00 C +HETATM 66 N MOP 2 7.185 3.696 5.963 0.00 0.00 N +HETATM 67 C MOP 2 6.501 5.226 7.718 0.00 0.00 C +HETATM 68 C MOP 2 1.854 -1.958 6.042 0.00 0.00 C +HETATM 69 C MOP 2 1.889 -2.187 4.606 0.00 0.00 C +HETATM 70 H MOP 2 5.109 -1.042 3.962 0.00 0.00 H +HETATM 71 H MOP 2 5.084 -0.677 6.411 0.00 0.00 H +HETATM 72 H MOP 2 3.664 1.137 10.787 0.00 0.00 H +HETATM 73 H MOP 2 2.997 -1.387 14.439 0.00 0.00 H +HETATM 74 H MOP 2 3.592 -2.578 13.276 0.00 0.00 H +HETATM 75 H MOP 2 1.847 -2.112 13.308 0.00 0.00 H +HETATM 76 H MOP 2 2.568 -3.097 11.188 0.00 0.00 H +HETATM 77 H MOP 2 2.511 -3.322 8.713 0.00 0.00 H +HETATM 78 H MOP 2 1.725 1.188 6.797 0.00 0.00 H +HETATM 79 H MOP 2 2.290 3.066 5.315 0.00 0.00 H +HETATM 80 H MOP 2 4.407 4.273 5.519 0.00 0.00 H +HETATM 81 H MOP 2 5.655 1.523 8.594 0.00 0.00 H +HETATM 82 H MOP 2 7.138 3.228 8.018 0.00 0.00 H +HETATM 83 H MOP 2 6.568 4.071 5.252 0.00 0.00 H +HETATM 84 H MOP 2 5.978 5.866 6.997 0.00 0.00 H +HETATM 85 H MOP 2 7.518 5.619 7.832 0.00 0.00 H +HETATM 86 H MOP 2 5.996 5.339 8.686 0.00 0.00 H +HETATM 87 H MOP 2 0.927 -2.141 6.567 0.00 0.00 H +HETATM 88 H MOP 2 1.012 -2.559 4.090 0.00 0.00 H +HETATM 89 C MOP 3 7.491 2.384 5.504 0.00 0.00 C +HETATM 90 O MOP 3 7.084 2.163 4.341 0.00 0.00 O +HETATM 91 C MOP 3 8.650 1.612 5.968 0.00 0.00 C +HETATM 92 C MOP 3 9.709 2.237 6.769 0.00 0.00 C +HETATM 93 C MOP 3 10.885 1.511 7.196 0.00 0.00 C +HETATM 94 C MOP 3 11.193 0.151 6.743 0.00 0.00 C +HETATM 95 C MOP 3 12.486 -0.511 7.070 0.00 0.00 C +HETATM 96 C MOP 3 13.111 -0.474 8.450 0.00 0.00 C +HETATM 97 C MOP 3 14.491 -0.976 8.603 0.00 0.00 C +HETATM 98 C MOP 3 15.217 -1.585 7.515 0.00 0.00 C +HETATM 99 O MOP 3 16.479 -2.024 7.833 0.00 0.00 O +HETATM 100 C MOP 3 17.218 -2.706 6.834 0.00 0.00 C +HETATM 101 C MOP 3 14.620 -1.673 6.201 0.00 0.00 C +HETATM 102 C MOP 3 13.280 -1.142 5.986 0.00 0.00 C +HETATM 103 C MOP 3 12.430 0.074 9.641 0.00 0.00 C +HETATM 104 C MOP 3 11.080 -0.360 10.046 0.00 0.00 C +HETATM 105 C MOP 3 10.362 0.304 11.124 0.00 0.00 C +HETATM 106 C MOP 3 10.977 1.411 11.842 0.00 0.00 C +HETATM 107 C MOP 3 12.330 1.847 11.500 0.00 0.00 C +HETATM 108 C MOP 3 13.025 1.200 10.390 0.00 0.00 C +HETATM 109 C MOP 3 12.989 3.031 12.182 0.00 0.00 C +HETATM 110 N MOP 3 12.298 4.301 12.037 0.00 0.00 N +HETATM 111 C MOP 3 13.120 2.752 13.688 0.00 0.00 C +HETATM 112 C MOP 3 10.109 -0.519 6.001 0.00 0.00 C +HETATM 113 C MOP 3 8.869 0.177 5.662 0.00 0.00 C +HETATM 114 H MOP 3 9.597 3.276 7.055 0.00 0.00 H +HETATM 115 H MOP 3 11.449 1.949 8.003 0.00 0.00 H +HETATM 116 H MOP 3 14.968 -0.893 9.572 0.00 0.00 H +HETATM 117 H MOP 3 18.156 -3.045 7.285 0.00 0.00 H +HETATM 118 H MOP 3 17.469 -2.035 6.007 0.00 0.00 H +HETATM 119 H MOP 3 16.681 -3.591 6.477 0.00 0.00 H +HETATM 120 H MOP 3 15.176 -1.998 5.335 0.00 0.00 H +HETATM 121 H MOP 3 12.916 -1.045 4.968 0.00 0.00 H +HETATM 122 H MOP 3 10.500 -0.957 9.349 0.00 0.00 H +HETATM 123 H MOP 3 9.278 0.246 11.112 0.00 0.00 H +HETATM 124 H MOP 3 10.326 2.106 12.360 0.00 0.00 H +HETATM 125 H MOP 3 13.851 1.738 9.934 0.00 0.00 H +HETATM 126 H MOP 3 14.020 3.135 11.817 0.00 0.00 H +HETATM 127 H MOP 3 11.325 4.276 12.318 0.00 0.00 H +HETATM 128 H MOP 3 12.144 2.670 14.181 0.00 0.00 H +HETATM 129 H MOP 3 13.674 3.556 14.186 0.00 0.00 H +HETATM 130 H MOP 3 13.665 1.818 13.867 0.00 0.00 H +HETATM 131 H MOP 3 10.192 -1.567 5.748 0.00 0.00 H +HETATM 132 H MOP 3 8.073 -0.345 5.142 0.00 0.00 H TER 133 MOP 3 -HETATM 134 C CAP 4 -3.034 -7.094 1.222 0.00 0.00 C -HETATM 135 O CAP 4 -2.511 -5.796 0.983 0.00 0.00 O -HETATM 136 H CAP 4 -4.021 -7.031 1.695 0.00 0.00 H -HETATM 137 H CAP 4 -2.364 -7.607 1.918 0.00 0.00 H -HETATM 138 H CAP 4 -3.079 -7.691 0.304 0.00 0.00 H -HETATM 139 C CAP 5 14.939 5.083 8.191 0.00 0.00 C -HETATM 140 C CAP 5 13.459 5.199 8.603 0.00 0.00 C -HETATM 141 C CAP 5 12.991 6.632 8.317 0.00 0.00 C -HETATM 142 C CAP 5 12.697 4.209 7.731 0.00 0.00 C -HETATM 143 O CAP 5 13.446 4.825 9.997 0.00 0.00 O -HETATM 144 C CAP 5 12.282 4.876 10.732 0.00 0.00 C -HETATM 145 O CAP 5 11.176 5.418 10.536 0.00 0.00 O -HETATM 146 H CAP 5 15.084 5.307 7.128 0.00 0.00 H -HETATM 147 H CAP 5 15.563 5.761 8.781 0.00 0.00 H -HETATM 148 H CAP 5 15.314 4.069 8.378 0.00 0.00 H -HETATM 149 H CAP 5 13.473 7.345 8.991 0.00 0.00 H -HETATM 150 H CAP 5 11.909 6.745 8.437 0.00 0.00 H -HETATM 151 H CAP 5 13.211 6.918 7.282 0.00 0.00 H -HETATM 152 H CAP 5 13.089 3.202 7.896 0.00 0.00 H -HETATM 153 H CAP 5 11.631 4.212 7.971 0.00 0.00 H -HETATM 154 H CAP 5 12.797 4.435 6.663 0.00 0.00 H +HETATM 134 C CAP 4 -3.039 -7.103 1.240 0.00 0.00 C +HETATM 135 O CAP 4 -2.577 -5.774 1.044 0.00 0.00 O +HETATM 136 H CAP 4 -4.052 -7.106 1.656 0.00 0.00 H +HETATM 137 H CAP 4 -2.381 -7.582 1.971 0.00 0.00 H +HETATM 138 H CAP 4 -2.990 -7.688 0.316 0.00 0.00 H +HETATM 139 C CAP 5 14.989 5.152 8.245 0.00 0.00 C +HETATM 140 C CAP 5 13.503 5.247 8.642 0.00 0.00 C +HETATM 141 C CAP 5 13.032 6.680 8.356 0.00 0.00 C +HETATM 142 C CAP 5 12.744 4.250 7.770 0.00 0.00 C +HETATM 143 O CAP 5 13.486 4.862 10.033 0.00 0.00 O +HETATM 144 C CAP 5 12.323 4.929 10.767 0.00 0.00 C +HETATM 145 O CAP 5 11.250 5.546 10.599 0.00 0.00 O +HETATM 146 H CAP 5 15.142 5.380 7.184 0.00 0.00 H +HETATM 147 H CAP 5 15.594 5.841 8.841 0.00 0.00 H +HETATM 148 H CAP 5 15.379 4.145 8.438 0.00 0.00 H +HETATM 149 H CAP 5 13.483 7.391 9.055 0.00 0.00 H +HETATM 150 H CAP 5 11.946 6.781 8.435 0.00 0.00 H +HETATM 151 H CAP 5 13.290 6.982 7.333 0.00 0.00 H +HETATM 152 H CAP 5 13.142 3.242 7.923 0.00 0.00 H +HETATM 153 H CAP 5 11.681 4.236 8.022 0.00 0.00 H +HETATM 154 H CAP 5 12.832 4.486 6.704 0.00 0.00 H END diff --git a/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.sdf b/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.sdf index 1193f4c..5229fa0 100644 --- a/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.sdf +++ b/terphenyl_simulations/data/topology_manager/ac44498d420d538181c14e438adbeee9/molecule/mop_trimer.sdf @@ -1,160 +1,160 @@ mop_trimer.pdb - -OEChem-09162417063D + -OEChem-09252422063D 153161 0 1 0 0 0 0 0999 V2000 - -3.2720 -5.0560 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2140 -5.3990 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9150 -3.6100 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8410 -3.0520 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5210 -1.6280 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2190 -0.6530 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8980 0.7910 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5200 1.3300 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2980 2.7870 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3910 3.7080 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0370 5.0380 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0460 5.9810 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7370 3.2090 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9800 1.7760 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6210 0.4770 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5780 -0.4180 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6910 -1.2970 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8940 -1.2800 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9730 -0.4110 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8410 0.4490 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1010 -0.5500 0.9730 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2420 -1.9020 1.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4230 -0.1650 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2410 -1.2020 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5690 -2.6130 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1820 -3.7330 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6550 -1.3250 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7010 3.1710 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5770 6.9700 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4660 5.7990 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8260 5.9860 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5650 3.8560 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9740 1.4040 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3790 -0.6210 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4690 -2.2100 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5130 -2.1710 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8040 0.8850 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9620 0.1740 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2190 -2.5760 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7070 -0.8820 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2430 -0.1190 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3460 0.8220 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6940 -0.5600 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2700 -2.9830 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1590 -2.2890 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5740 -3.3260 1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0850 -1.9600 3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2250 -1.3740 4.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2130 -1.1800 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0230 -1.4730 6.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9870 -1.2350 8.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3050 0.1040 8.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3970 0.1920 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0810 -0.9260 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1440 -0.6630 12.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8950 -1.7370 13.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6900 -2.1960 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6570 -2.3470 9.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5360 1.3220 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5480 1.8230 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8180 2.9910 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0800 3.7030 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0940 3.2250 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8200 2.0410 8.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5060 3.7810 7.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1890 3.6890 6.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4520 5.2650 7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8480 -1.9810 6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8700 -2.1870 4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0930 -1.0470 3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0810 -0.7060 6.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6980 1.1330 10.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0220 -1.3550 14.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6160 -2.5460 13.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8670 -2.0940 13.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4840 -3.0670 11.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4830 -3.3280 8.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7450 1.1640 6.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3120 3.0560 5.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4170 4.2740 5.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6620 1.5300 8.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1140 3.2820 8.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5720 4.0500 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9350 5.8830 6.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4590 5.6760 7.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9210 5.3860 8.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9240 -2.1670 6.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9910 -2.5630 4.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4490 2.3510 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9550 2.0810 4.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6400 1.6000 6.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7340 2.2520 6.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9190 1.5340 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2160 0.1660 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5070 -0.4900 7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1210 -0.4490 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4900 -0.9700 8.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2220 -1.5810 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4560 -2.0710 7.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2210 -2.7050 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6370 -1.6670 6.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3070 -1.1200 5.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4330 0.0970 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0850 -0.3430 10.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3700 0.3020 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9880 1.3950 11.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3360 1.8420 11.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0360 1.2030 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9850 3.0300 12.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.2850 4.2930 12.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1200 2.7300 13.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1130 -0.5230 6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8540 0.1580 5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6100 3.2840 7.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4560 1.9520 7.9810 H 0 0 0 0 0 0 0 0 0 0 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