REMARK Name = BDB026067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.173 0.744 0.196 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.733 -0.591 0.019 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.629 -0.899 0.051 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.581 0.113 0.265 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.133 1.427 0.438 0.00 0.00 +0.135 A ATOM 6 F LIG 1 2.005 2.420 0.670 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.223 1.746 0.407 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.087 4.043 -1.653 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.674 3.210 -0.432 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.847 2.925 0.437 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.304 4.117 1.154 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.590 1.810 1.390 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.497 0.637 0.998 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.106 1.363 1.484 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.565 1.003 0.155 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.977 1.914 -0.942 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.014 -0.179 0.278 0.00 0.00 +0.112 A ATOM 18 S LIG 1 3.643 -1.424 1.286 0.00 0.00 -0.075 S ATOM 19 C LIG 1 5.222 -1.080 0.716 0.00 0.00 +0.080 A ATOM 20 C LIG 1 5.197 -0.033 -0.191 0.00 0.00 +0.133 A ATOM 21 N LIG 1 3.916 0.467 -0.429 0.00 0.00 -0.234 NA BRANCH 20 22 ATOM 22 C LIG 1 6.367 0.528 -0.887 0.00 0.00 +0.263 C ATOM 23 N LIG 1 7.586 0.294 -0.272 0.00 0.00 -0.310 N ATOM 24 H LIG 1 7.574 0.037 0.702 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.274 1.176 -1.926 0.00 0.00 -0.269 OA BRANCH 23 26 ATOM 26 C LIG 1 8.780 0.921 -0.784 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 10.040 0.387 -0.173 0.00 0.00 +0.006 C ATOM 28 C LIG 1 10.166 -1.017 0.368 0.00 0.00 +0.005 C ATOM 29 C LIG 1 10.197 0.158 1.311 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.756 -1.537 -0.194 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.678 -1.101 -0.193 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.637 -2.886 -0.407 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.611 -3.549 -0.468 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.958 -3.542 -0.617 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.924 -3.774 0.451 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.092 -4.379 0.158 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.398 -4.806 -1.230 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.461 -5.345 -1.507 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.418 -4.557 -2.159 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.619 -4.862 -3.105 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.223 -3.947 -1.869 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.571 -3.361 1.845 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.375 -3.852 2.250 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.489 -3.783 2.755 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.515 -2.011 1.966 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8