REMARK Name = BDB020118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.907 1.140 0.498 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.029 2.247 -0.346 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.988 2.260 -1.368 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.828 1.142 -1.517 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.723 0.019 -0.675 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.769 0.047 0.352 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.110 3.421 -2.259 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.666 3.428 -3.595 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -1.813 4.526 -4.404 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -2.382 5.633 -3.885 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -2.832 5.718 -2.583 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.694 4.601 -1.767 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.005 2.193 -4.197 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.034 1.715 -3.450 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.486 2.392 -5.444 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.874 1.145 -4.334 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 0.716 -0.075 1.822 0.00 0.00 -0.304 N ATOM 18 H LIG 1 0.520 -0.858 1.214 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.154 1.149 1.539 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.490 2.205 2.059 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 1.887 -0.199 2.668 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 4.748 -0.678 -1.519 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.574 -0.220 -0.103 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.596 0.472 0.546 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.754 0.705 -0.088 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.441 0.932 1.849 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.240 0.709 2.522 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.181 0.028 1.897 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.364 -0.429 0.577 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 1.803 -1.531 3.379 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.974 -2.459 3.624 0.00 0.00 +0.006 C ATOM 32 C LIG 1 1.895 -2.858 2.655 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.647 -1.162 -0.917 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -3.322 -2.353 -0.118 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -2.214 -3.171 -0.424 0.00 0.00 +0.162 A ATOM 36 N LIG 1 -1.353 -2.945 -1.371 0.00 0.00 -0.281 NA ATOM 37 H LIG 1 -1.572 -2.094 -1.886 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -1.982 -4.397 0.423 0.00 0.00 +0.165 A ATOM 39 F LIG 1 -0.927 -5.179 0.130 0.00 0.00 -0.202 F ATOM 40 C LIG 1 -2.811 -4.662 1.440 0.00 0.00 +0.043 A ATOM 41 C LIG 1 -3.925 -3.787 1.731 0.00 0.00 +0.021 A ATOM 42 C LIG 1 -4.133 -2.704 0.966 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8