REMARK Name = BDB057372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.856 3.376 0.313 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -3.361 3.289 -0.053 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -3.197 2.727 -1.487 0.00 0.00 +0.008 C ATOM 4 C LIG 1 -3.068 1.203 -1.485 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.777 0.716 -0.771 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.819 -0.805 -0.378 0.00 0.00 +0.101 C ATOM 7 C LIG 1 -2.630 -1.184 0.852 0.00 0.00 -0.009 A ATOM 8 C LIG 1 -3.717 -1.973 0.469 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -4.642 -2.476 1.361 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.446 -2.183 2.708 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.344 -1.423 3.129 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.559 -2.781 3.878 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.684 -2.205 -0.892 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -4.322 -2.796 -1.406 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.423 -0.925 2.199 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -2.568 -1.630 -1.482 0.00 0.00 +0.230 C ATOM 17 O LIG 1 -2.260 -1.787 -2.652 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -0.322 -1.173 -0.300 0.00 0.00 +0.069 C ATOM 19 C LIG 1 0.318 -0.311 -1.407 0.00 0.00 +0.150 C ATOM 20 N LIG 1 -0.653 0.759 -1.744 0.00 0.00 -0.298 NA ATOM 21 H LIG 1 -0.175 1.666 -1.745 0.00 0.00 +0.123 HD ATOM 22 C LIG 1 -1.417 1.697 0.392 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -2.648 2.385 0.985 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -2.777 4.714 -0.008 0.00 0.00 +0.011 C ENDROOT BRANCH 18 25 ATOM 25 C LIG 1 0.033 -2.651 -0.300 0.00 0.00 -0.001 A ATOM 26 C LIG 1 0.290 -3.299 0.915 0.00 0.00 +0.164 A ATOM 27 F LIG 1 0.241 -2.609 2.065 0.00 0.00 -0.202 F ATOM 28 C LIG 1 0.611 -4.649 0.913 0.00 0.00 +0.165 A ATOM 29 CL LIG 1 0.947 -5.494 2.368 0.00 0.00 -0.059 Cl ATOM 30 N LIG 1 0.696 -5.405 -0.203 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 0.438 -4.775 -1.367 0.00 0.00 +0.113 A ATOM 32 C LIG 1 0.114 -3.426 -1.465 0.00 0.00 +0.026 A ENDBRANCH 18 25 BRANCH 19 33 ATOM 33 C LIG 1 1.646 0.309 -0.924 0.00 0.00 +0.231 C ATOM 34 N LIG 1 2.658 -0.608 -0.717 0.00 0.00 -0.309 N ATOM 35 H LIG 1 2.567 -1.506 -1.176 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 1.783 1.514 -0.725 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 4.009 -0.177 -0.364 0.00 0.00 +0.099 C ATOM 38 C LIG 1 4.061 0.612 0.965 0.00 0.00 +0.183 C ATOM 39 O LIG 1 5.238 0.370 1.751 0.00 0.00 -0.366 OA ATOM 40 C LIG 1 6.430 0.269 0.973 0.00 0.00 +0.203 C ATOM 41 C LIG 1 6.372 -0.962 0.061 0.00 0.00 +0.043 C ATOM 42 C LIG 1 4.945 -1.381 -0.288 0.00 0.00 +0.027 C BRANCH 40 43 ATOM 43 C LIG 1 6.772 1.579 0.230 0.00 0.00 +0.239 C ATOM 44 O LIG 1 7.045 1.660 -0.961 0.00 0.00 -0.273 OA ATOM 45 N LIG 1 6.765 2.690 1.030 0.00 0.00 -0.327 N ATOM 46 H LIG 1 6.861 3.584 0.568 0.00 0.00 +0.145 HD ATOM 47 H LIG 1 6.253 2.660 1.905 0.00 0.00 +0.145 HD ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 19 33 TORSDOF 4