REMARK Name = BDB008055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.125 -0.373 1.000 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.372 -0.672 -0.252 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.028 -0.282 -0.220 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.707 0.210 -1.540 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.861 0.108 -2.316 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.920 0.494 -3.663 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.756 1.001 -4.241 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.417 1.117 -3.508 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.779 1.485 -5.893 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.452 0.729 -2.162 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.842 -0.415 -1.518 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.793 -0.601 -1.812 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.193 -1.249 0.792 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.824 -1.513 1.926 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.453 -1.455 0.311 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.036 -0.930 2.067 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.386 -2.024 1.242 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.035 0.665 0.994 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.626 1.965 1.268 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.304 2.071 1.653 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.202 0.374 0.739 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.532 3.115 1.408 0.00 0.00 +0.026 C ATOM 23 C LIG 1 2.494 2.910 2.589 0.00 0.00 +0.031 C ATOM 24 C LIG 1 0.672 4.362 1.688 0.00 0.00 +0.031 C ATOM 25 C LIG 1 2.325 3.366 0.116 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 0.339 -1.747 1.261 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.656 -2.052 2.571 0.00 0.00 +0.329 C ATOM 28 O LIG 1 0.580 -1.282 3.520 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.594 -2.718 0.203 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 1.879 -2.512 -0.561 0.00 0.00 -0.024 A ATOM 31 C LIG 1 1.856 -2.389 -1.960 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.042 -2.207 -2.672 0.00 0.00 +0.162 A ATOM 33 F LIG 1 2.988 -2.082 -4.005 0.00 0.00 -0.202 F ATOM 34 C LIG 1 4.262 -2.162 -2.015 0.00 0.00 +0.193 A ATOM 35 F LIG 1 5.397 -1.997 -2.710 0.00 0.00 -0.199 F ATOM 36 C LIG 1 4.298 -2.304 -0.637 0.00 0.00 +0.162 A ATOM 37 F LIG 1 5.472 -2.283 0.011 0.00 0.00 -0.202 F ATOM 38 C LIG 1 3.122 -2.484 0.092 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9