REMARK Name = BDB057295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.028 0.319 1.884 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.214 -0.790 1.802 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.083 -1.737 0.684 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.442 -3.011 1.351 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.265 -2.484 2.520 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.457 -1.288 2.992 0.00 0.00 +0.109 C ATOM 7 O LIG 1 1.117 0.958 2.939 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.900 -1.282 -0.413 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.758 -0.271 -0.051 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.515 0.290 0.764 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.976 -1.862 -1.494 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.641 0.360 -1.031 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -2.947 1.782 -0.519 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -2.606 2.188 0.592 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -3.633 2.603 -1.366 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -3.764 3.564 -1.082 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -3.751 2.373 -2.346 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -3.926 -0.466 -1.219 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -4.630 -0.208 -2.532 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -5.881 0.424 -2.563 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.516 0.673 -3.781 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.912 0.286 -4.976 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.674 -0.354 -4.955 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.036 -0.602 -3.739 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 1.839 0.757 0.646 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 0.682 2.709 -0.390 0.00 0.00 +0.230 C ATOM 27 N LIG 1 1.590 2.188 0.505 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.792 2.792 1.302 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 0.167 2.044 -1.284 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 0.325 4.189 -0.109 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -0.310 4.863 -1.322 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 2.552 5.174 -0.503 0.00 0.00 +0.101 C ATOM 33 N LIG 1 1.482 4.930 0.460 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 1.145 5.830 0.803 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 3.334 0.511 0.896 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 3.706 -0.950 0.938 0.00 0.00 -0.010 A ATOM 37 C LIG 1 3.958 -1.651 -0.239 0.00 0.00 +0.127 A ATOM 38 F LIG 1 3.889 -1.019 -1.418 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.262 -3.008 -0.221 0.00 0.00 +0.051 A ATOM 40 C LIG 1 4.320 -3.710 0.995 0.00 0.00 +0.060 A ATOM 41 C LIG 1 4.066 -3.014 2.199 0.00 0.00 -0.038 A ATOM 42 C LIG 1 4.114 -3.710 3.534 0.00 0.00 +0.044 C ATOM 43 C LIG 1 3.765 -1.641 2.156 0.00 0.00 +0.010 A BRANCH 40 44 ATOM 44 C LIG 1 4.645 -5.188 0.984 0.00 0.00 +0.418 C ATOM 45 F LIG 1 5.753 -5.490 1.716 0.00 0.00 -0.166 F ATOM 46 F LIG 1 4.882 -5.684 -0.263 0.00 0.00 -0.166 F ATOM 47 F LIG 1 3.636 -5.947 1.495 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12