REMARK Name = BDB025715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 0.703 0.604 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.838 0.518 -0.460 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.409 -0.077 -0.233 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.794 -0.491 1.054 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.125 -0.289 2.093 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.183 -0.656 3.348 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.376 0.293 1.880 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.982 3.291 2.915 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.413 1.990 2.322 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.492 1.030 1.938 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.269 0.607 3.110 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.894 -0.144 1.231 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.956 -1.145 0.747 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.067 0.288 -0.011 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.011 1.270 0.313 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.488 2.396 1.135 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.110 -1.107 1.291 0.00 0.00 +0.003 A ATOM 18 C LIG 1 3.288 -0.558 0.776 0.00 0.00 +0.123 A ATOM 19 N LIG 1 4.531 -1.070 0.953 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 4.620 -2.197 1.683 0.00 0.00 +0.215 A ATOM 21 C LIG 1 3.525 -2.833 2.241 0.00 0.00 +0.068 A ATOM 22 C LIG 1 2.261 -2.280 2.042 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 O LIG 1 5.846 -2.790 1.903 0.00 0.00 -0.473 OA BRANCH 23 24 ATOM 24 C LIG 1 6.971 -2.090 1.352 0.00 0.00 +0.179 C ATOM 25 C LIG 1 7.133 -2.410 -0.140 0.00 0.00 +0.072 C ATOM 26 C LIG 1 8.596 -2.460 -0.563 0.00 0.00 +0.163 C ATOM 27 O LIG 1 9.362 -1.530 0.194 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 9.465 -1.892 1.572 0.00 0.00 +0.163 C ATOM 29 C LIG 1 8.206 -2.554 2.118 0.00 0.00 +0.072 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.261 0.995 -1.721 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.187 1.416 -1.674 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.559 1.022 -2.898 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.582 0.630 -3.101 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.323 1.669 -4.002 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.465 1.053 -4.668 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.079 1.718 -5.668 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -2.604 3.061 -6.088 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -3.164 3.678 -6.984 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -1.514 3.546 -5.411 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -1.177 4.454 -5.710 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -0.878 2.872 -4.398 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.901 -0.313 -4.242 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.883 -1.205 -4.216 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.451 -0.290 -3.001 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.849 -0.832 -5.065 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7