REMARK Name = BDB025858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.954 -0.951 -0.366 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.364 0.335 -0.265 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.008 0.476 -0.026 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.835 -0.651 0.109 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.241 -1.915 -0.011 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.983 -3.030 0.081 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.127 -2.068 -0.239 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.799 -2.956 -2.775 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.354 -2.081 -1.597 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.899 -2.637 -0.329 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.280 -2.196 -0.112 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.055 -2.321 0.854 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.289 -3.589 1.254 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.113 -1.094 0.713 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.350 -1.047 -0.558 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.804 -1.979 -1.606 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.288 -0.483 0.343 0.00 0.00 -0.038 C ATOM 18 C LIG 1 4.019 0.587 -0.430 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.535 0.348 -0.464 0.00 0.00 +0.113 C ATOM 20 N LIG 1 6.022 0.036 0.877 0.00 0.00 -0.296 N ATOM 21 C LIG 1 5.427 -1.119 1.541 0.00 0.00 +0.135 C ATOM 22 C LIG 1 3.957 -1.238 1.235 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 7.408 0.103 1.035 0.00 0.00 +0.218 A ATOM 24 N LIG 1 8.138 0.792 0.139 0.00 0.00 -0.223 NA ATOM 25 C LIG 1 9.469 0.868 0.331 0.00 0.00 +0.116 A ATOM 26 C LIG 1 10.116 0.281 1.386 0.00 0.00 +0.039 A ATOM 27 C LIG 1 9.304 -0.402 2.251 0.00 0.00 +0.116 A ATOM 28 N LIG 1 7.970 -0.503 2.097 0.00 0.00 -0.223 NA ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.245 1.424 -0.441 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.197 1.116 -0.624 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.950 2.764 -0.457 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.141 3.300 -0.334 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.159 3.598 -0.697 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.151 3.890 0.331 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.214 4.659 0.017 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.378 5.201 -1.355 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.347 5.886 -1.653 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.383 4.882 -2.245 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.484 5.268 -3.178 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.294 4.106 -1.933 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.939 3.347 1.709 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.731 3.677 2.223 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.034 1.993 1.730 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.871 3.803 2.588 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6