REMARK Name = BDB025649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.528 -0.471 0.807 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.737 0.616 0.349 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.636 0.454 0.108 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.282 -0.769 0.358 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.497 -1.812 0.863 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.054 -3.000 1.150 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.872 -1.669 1.089 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.760 -2.479 -1.287 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.594 -1.402 -0.581 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.381 -1.842 0.587 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.338 -2.901 0.302 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.613 -2.020 1.836 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.971 -3.401 2.025 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.612 -0.861 2.137 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.906 -0.321 0.964 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.723 -0.161 -0.257 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.725 -0.930 0.114 0.00 0.00 +0.003 A ATOM 18 C LIG 1 3.661 0.012 0.535 0.00 0.00 +0.121 A ATOM 19 N LIG 1 5.002 -0.073 0.342 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 5.489 -1.143 -0.320 0.00 0.00 +0.121 A ATOM 21 C LIG 1 4.629 -2.147 -0.764 0.00 0.00 +0.044 A ATOM 22 C LIG 1 3.252 -2.038 -0.551 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 N LIG 1 6.876 -1.271 -0.529 0.00 0.00 -0.311 N ATOM 24 C LIG 1 7.661 -0.244 0.193 0.00 0.00 +0.134 C ATOM 25 C LIG 1 9.162 -0.496 -0.024 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.498 -0.497 -1.423 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.756 -1.518 -2.108 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.238 -1.315 -1.963 0.00 0.00 +0.134 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.395 1.862 0.232 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.361 1.820 0.546 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.867 3.075 -0.136 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.274 3.326 -0.496 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.863 4.176 -0.027 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.827 4.490 -1.074 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.684 5.514 -0.890 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.652 6.314 0.360 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.433 7.238 0.542 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.703 5.943 1.280 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.669 6.500 2.128 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.821 4.906 1.098 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.822 3.668 -2.323 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.163 2.379 -2.067 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.616 3.653 -2.938 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.719 4.119 -3.240 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6