REMARK Name = BDB026001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 -0.647 -0.359 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.872 0.741 -0.256 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.413 1.241 -0.485 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.470 0.380 -0.833 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.193 -0.991 -0.929 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.158 -1.859 -1.271 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.083 -1.503 -0.700 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.326 -2.226 -2.416 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.601 -1.897 -1.107 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.772 -2.946 -0.054 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.361 -4.278 -0.499 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.054 -2.490 1.176 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.183 -3.466 2.350 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.558 -2.125 0.936 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.457 -1.098 -0.128 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.116 -1.524 -1.388 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.835 0.918 -1.057 0.00 0.00 -0.024 C ATOM 18 C LIG 1 3.991 0.175 -0.400 0.00 0.00 +0.143 C ATOM 19 N LIG 1 5.214 0.986 -0.403 0.00 0.00 -0.295 N ATOM 20 C LIG 1 5.518 1.675 -1.656 0.00 0.00 +0.112 C ATOM 21 C LIG 1 4.370 2.620 -2.032 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.012 2.026 -1.803 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 6.305 0.319 0.165 0.00 0.00 +0.218 A ATOM 24 N LIG 1 6.076 -0.647 1.074 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 7.141 -1.258 1.631 0.00 0.00 +0.121 A ATOM 26 C LIG 1 8.448 -0.964 1.323 0.00 0.00 +0.014 A ATOM 27 C LIG 1 8.588 0.040 0.396 0.00 0.00 +0.121 A ATOM 28 N LIG 1 7.551 0.681 -0.185 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 9.590 -1.634 2.006 0.00 0.00 +0.194 C BRANCH 29 30 ATOM 30 O LIG 1 10.764 -1.579 1.207 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 11.462 -2.045 1.698 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -1.984 1.536 0.098 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.819 0.969 0.240 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.037 2.895 0.274 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.125 3.702 0.159 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.387 3.363 0.702 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -4.572 3.331 -0.148 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.741 3.796 0.338 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.829 4.334 1.719 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.888 4.744 2.172 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.656 4.336 2.431 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -4.709 4.721 3.368 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.460 3.873 1.942 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -4.449 2.817 -1.547 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -4.254 1.473 -1.564 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.426 3.383 -2.228 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.572 3.042 -2.280 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 8