REMARK Name = BDB007391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.936 0.908 1.756 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.938 1.351 0.675 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.426 0.000 0.063 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.905 -0.330 0.167 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.444 -0.447 -1.116 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.776 -0.722 -1.347 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -7.590 -0.889 -0.227 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -7.067 -0.790 1.075 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -9.266 -1.225 -0.441 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.459 -0.239 -2.066 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.591 -0.238 -3.067 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -5.712 -0.510 1.281 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.232 0.052 -1.480 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.206 0.299 -2.093 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.552 -1.097 0.741 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.375 -0.368 1.232 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.933 -0.868 2.004 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -4.009 2.353 1.087 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -4.733 3.015 0.079 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.447 2.752 -1.205 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.735 3.939 0.380 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -6.615 4.722 -0.876 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -6.030 4.231 1.706 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.315 3.601 2.723 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.313 2.672 2.418 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 0.154 1.891 0.966 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.139 1.055 0.381 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.813 1.936 1.948 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.822 2.748 2.867 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 4.234 2.432 0.212 0.00 0.00 +0.177 C ATOM 31 C LIG 1 3.519 1.525 1.224 0.00 0.00 +0.046 C ATOM 32 C LIG 1 2.397 2.260 1.943 0.00 0.00 +0.026 C ATOM 33 C LIG 1 1.317 2.760 0.965 0.00 0.00 +0.073 C ATOM 34 C LIG 1 1.841 2.923 -0.470 0.00 0.00 +0.026 C ATOM 35 C LIG 1 3.283 3.417 -0.485 0.00 0.00 +0.046 C BRANCH 30 36 ATOM 36 O LIG 1 4.840 1.607 -0.803 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 6.090 1.140 -0.526 0.00 0.00 +0.325 C ATOM 38 O LIG 1 6.712 1.352 0.506 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 6.641 0.319 -1.708 0.00 0.00 +0.164 C BRANCH 39 40 ATOM 40 N LIG 1 8.028 0.774 -1.977 0.00 0.00 -0.318 NA ATOM 41 H LIG 1 8.560 0.680 -1.107 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 8.014 1.779 -2.165 0.00 0.00 +0.119 HD ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 C LIG 1 6.601 -1.201 -1.390 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.151 -1.668 -1.166 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 7.366 -3.524 -2.204 0.00 0.00 +0.004 C ATOM 46 C LIG 1 7.277 -2.033 -2.510 0.00 0.00 +0.002 C ENDBRANCH 43 46 ENDBRANCH 39 43 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 47 ATOM 47 C LIG 1 -2.214 -2.318 -0.141 0.00 0.00 +0.026 C BRANCH 47 48 ATOM 48 C LIG 1 -1.532 -3.556 0.517 0.00 0.00 -0.036 C ATOM 49 C LIG 1 -0.055 -3.297 0.857 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -2.275 -4.011 1.782 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -1.578 -4.709 -0.511 0.00 0.00 +0.010 C ENDBRANCH 47 48 ENDBRANCH 15 47 TORSDOF 11