REMARK Name = BDB047218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.655 -0.933 -0.834 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.908 0.093 0.103 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.803 -0.501 1.527 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.013 -1.341 1.957 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.263 -1.109 1.123 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.032 -1.220 -0.321 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.079 -1.265 -1.242 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.953 -1.226 -2.460 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.474 0.421 -0.586 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.574 0.603 0.271 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.421 -0.581 0.408 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.418 -0.404 1.549 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.283 0.845 1.334 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.386 2.064 1.072 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.379 1.785 -0.039 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.577 0.603 -1.801 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.122 0.683 0.183 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.311 0.022 0.299 0.00 0.00 +0.122 A ATOM 19 C LIG 1 6.837 -0.543 1.459 0.00 0.00 +0.065 A ATOM 20 C LIG 1 8.073 -1.195 1.414 0.00 0.00 +0.044 A ATOM 21 CL LIG 1 8.717 -1.894 2.850 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 8.789 -1.289 0.223 0.00 0.00 +0.020 A ATOM 23 C LIG 1 8.265 -0.727 -0.938 0.00 0.00 +0.005 A ATOM 24 C LIG 1 7.031 -0.075 -0.896 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -5.452 -1.366 -0.736 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -6.098 -2.596 -0.583 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -7.421 -2.585 -0.121 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -8.025 -1.367 0.160 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -7.411 -0.174 0.009 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -6.139 -0.196 -0.454 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -5.396 -3.883 -0.904 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -5.098 -4.027 -2.220 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.142 -4.979 -0.577 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.229 -4.033 -0.219 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -0.868 -2.257 -1.037 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -1.061 -2.553 -3.564 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -1.345 -3.145 -2.192 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -1.824 1.224 0.197 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.284 2.472 0.185 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.951 3.103 1.380 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.475 4.417 1.360 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -0.348 5.112 0.147 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -0.722 4.470 -1.045 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -1.198 3.158 -1.024 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 0.157 6.534 0.110 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.592 6.987 1.320 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.207 6.693 -0.743 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -0.795 7.418 -0.297 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10