REMARK Name = BDB025684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.738 -0.435 0.501 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.168 0.398 -0.206 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.474 -0.033 -0.481 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.937 -1.287 -0.045 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.044 -2.078 0.687 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.419 -3.287 1.134 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.260 -1.663 0.962 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.314 -1.728 -0.340 0.00 0.00 -0.011 A ATOM 9 C LIG 1 4.143 -2.253 0.667 0.00 0.00 +0.058 A ATOM 10 C LIG 1 5.446 -2.668 0.383 0.00 0.00 +0.163 A ATOM 11 O LIG 1 6.170 -3.184 1.428 0.00 0.00 -0.485 OA ATOM 12 C LIG 1 7.330 -3.882 0.962 0.00 0.00 +0.270 C ATOM 13 C LIG 1 8.057 -3.067 -0.095 0.00 0.00 +0.270 C ATOM 14 O LIG 1 7.235 -2.896 -1.255 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 5.956 -2.540 -0.911 0.00 0.00 +0.162 A ATOM 16 C LIG 1 5.150 -2.037 -1.926 0.00 0.00 +0.050 A ATOM 17 C LIG 1 3.841 -1.633 -1.641 0.00 0.00 +0.012 A ENDBRANCH 4 8 BRANCH 1 25 ATOM 18 C LIG 1 -3.650 -2.342 -0.885 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.114 -0.963 -0.402 0.00 0.00 +0.071 C ATOM 20 N LIG 1 -4.840 -1.041 0.894 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 -5.770 0.088 1.022 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -3.934 -1.088 2.072 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -3.587 -2.539 2.425 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -2.685 -0.161 2.033 0.00 0.00 +0.123 C ATOM 25 N LIG 1 -2.055 -0.028 0.713 0.00 0.00 -0.325 N ATOM 26 C LIG 1 -2.954 0.064 -0.449 0.00 0.00 +0.123 C ENDBRANCH 1 25 BRANCH 2 27 ATOM 27 N LIG 1 -0.300 1.692 -0.531 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.210 1.880 -0.121 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.331 2.668 -1.260 0.00 0.00 +0.250 C ATOM 30 O LIG 1 1.393 2.578 -1.863 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -0.462 3.931 -1.349 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -0.853 4.747 -0.202 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -1.551 5.882 -0.410 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -1.925 6.304 -1.782 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -2.575 7.322 -1.977 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -1.494 5.484 -2.793 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -1.727 5.782 -3.734 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -0.775 4.332 -2.593 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -0.439 4.323 1.173 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -0.680 5.283 2.104 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.878 4.025 1.255 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.134 3.226 1.570 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 5