REMARK Name = BDB031422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.562 0.530 0.960 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.996 1.005 -0.240 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.756 0.522 -0.630 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.006 0.820 -1.849 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.127 0.035 -1.827 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.281 -0.718 -0.572 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.360 1.616 -2.696 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.026 -0.394 0.114 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.573 -0.869 1.286 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.922 -1.773 2.025 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.824 -0.410 1.715 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.482 -2.207 -0.909 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.763 -2.794 -0.906 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.948 -4.139 -1.241 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.856 -4.919 -1.605 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.081 -6.572 -2.020 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.418 -4.362 -1.647 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.602 -3.017 -1.311 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.746 2.430 2.086 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.918 1.063 1.418 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.690 0.123 2.354 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.754 1.251 0.270 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.752 0.418 -0.233 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.374 -0.092 0.088 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.652 -0.474 1.430 0.00 0.00 +0.198 C BRANCH 25 26 ATOM 26 C LIG 1 -3.072 -0.066 1.722 0.00 0.00 +0.090 C ATOM 27 C LIG 1 -3.613 -0.133 3.123 0.00 0.00 +0.040 C ATOM 28 C LIG 1 -3.364 1.202 2.476 0.00 0.00 +0.040 C BRANCH 26 29 ATOM 29 O LIG 1 -4.010 -0.383 0.678 0.00 0.00 -0.386 OA ATOM 30 H LIG 1 -3.657 -0.061 -0.182 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 31 ATOM 31 C LIG 1 -1.200 0.188 -2.799 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.213 1.263 -2.452 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -3.445 0.862 -2.027 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -4.357 1.839 -1.768 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.096 3.194 -1.882 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -5.303 4.359 -1.523 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -2.832 3.587 -2.298 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -1.879 2.612 -2.592 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9