REMARK Name = BDB040251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.524 0.984 0.043 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.383 1.759 0.772 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.361 2.932 1.095 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.496 0.876 1.145 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.634 1.186 1.869 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.560 0.163 2.104 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.304 -1.137 1.602 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.143 -1.435 0.862 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.241 -0.396 0.648 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.063 -0.395 -0.082 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.833 0.884 -1.779 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -2.572 0.533 -1.237 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.760 1.422 -0.507 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.225 2.726 -0.339 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.460 3.117 -0.858 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.252 2.207 -1.556 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.763 -0.204 -2.564 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.037 -1.158 -3.580 0.00 0.00 +0.093 C ATOM 19 C LIG 1 -4.396 -0.171 -4.704 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -3.447 0.747 -4.995 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.768 -0.729 -5.877 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.548 0.333 -3.815 0.00 0.00 +0.093 C BRANCH 17 23 ATOM 23 C LIG 1 -5.683 -0.932 -1.563 0.00 0.00 +0.317 C ATOM 24 F LIG 1 -6.515 0.003 -1.014 0.00 0.00 -0.196 F ATOM 25 F LIG 1 -6.508 -1.771 -2.254 0.00 0.00 -0.196 F BRANCH 23 28 ATOM 26 C LIG 1 -6.357 -1.066 1.482 0.00 0.00 +0.152 C ATOM 27 N LIG 1 -5.260 -1.719 0.819 0.00 0.00 -0.316 N ATOM 28 C LIG 1 -4.946 -1.699 -0.516 0.00 0.00 +0.203 A ATOM 29 N LIG 1 -3.874 -2.453 -0.699 0.00 0.00 -0.128 NA ATOM 30 N LIG 1 -3.464 -2.926 0.522 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -4.310 -2.485 1.422 0.00 0.00 +0.225 A ENDBRANCH 23 28 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.875 -2.823 0.343 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.484 -2.823 -0.961 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.881 -3.443 1.034 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.954 -3.650 0.411 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 4.827 0.441 2.889 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.028 0.204 2.082 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 7.242 0.580 2.846 0.00 0.00 +0.120 C ATOM 39 C LIG 1 7.773 1.314 1.581 0.00 0.00 +0.089 C ATOM 40 C LIG 1 8.702 0.487 0.701 0.00 0.00 +0.044 C ATOM 41 C LIG 1 6.277 1.330 1.151 0.00 0.00 +0.120 C BRANCH 39 42 ATOM 42 O LIG 1 8.367 2.613 1.827 0.00 0.00 -0.386 OA ATOM 43 H LIG 1 8.421 3.035 0.952 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8