REMARK Name = LIG001647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.571 3.919 -2.211 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.156 2.630 -1.873 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.471 1.748 -0.986 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.039 0.505 -0.668 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.353 -0.363 0.206 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.108 -0.035 0.761 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.421 1.217 0.460 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.341 0.119 -1.249 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.853 -1.139 -0.904 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.994 -1.663 -1.775 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.141 -1.191 -0.168 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.362 -0.825 -1.047 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.253 0.546 -1.711 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.187 0.637 -2.666 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.492 -0.843 -0.283 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.541 -1.775 -2.009 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.974 0.971 -2.075 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.241 2.094 -0.408 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.385 2.302 -2.433 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.014 3.055 -3.178 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.262 -2.591 0.393 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.941 -2.838 1.718 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.452 -3.003 1.599 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.499 -0.934 1.659 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.025 -1.831 1.702 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.869 -1.092 1.996 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.209 -1.939 3.042 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.057 -2.854 3.931 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.546 -2.028 3.334 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.501 -1.353 2.665 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.111 -0.555 1.662 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.819 -0.404 1.325 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.069 0.155 0.960 0.00 0.00 -0.297 N ATOM 34 C LIG 1 6.459 -0.301 1.035 0.00 0.00 +0.145 C ATOM 35 C LIG 1 7.086 -0.349 -0.359 0.00 0.00 +0.201 C ATOM 36 C LIG 1 6.981 1.032 -1.016 0.00 0.00 +0.277 C ATOM 37 F LIG 1 8.089 1.759 -0.690 0.00 0.00 -0.203 F ATOM 38 F LIG 1 7.032 0.880 -2.368 0.00 0.00 -0.203 F ATOM 39 C LIG 1 5.749 1.837 -0.652 0.00 0.00 +0.097 C ATOM 40 C LIG 1 4.627 0.920 -0.200 0.00 0.00 +0.114 C BRANCH 35 41 ATOM 41 O LIG 1 8.448 -0.804 -0.280 0.00 0.00 -0.384 OA ATOM 42 H LIG 1 9.020 -0.015 -0.365 0.00 0.00 +0.210 HD ENDBRANCH 35 41 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5