REMARK Name = BDB022598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.637 -0.470 -0.395 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.881 0.718 -0.233 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.511 0.703 -0.362 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.202 -0.485 -0.658 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.444 -1.654 -0.823 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.951 -1.647 -0.697 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.273 -2.218 2.920 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.816 -2.127 1.455 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.837 -2.659 0.500 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.148 -4.066 0.783 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.352 -2.483 -0.902 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.424 -2.869 -1.937 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.902 -1.027 -1.231 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.032 -0.406 -0.219 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.478 -0.637 1.168 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.672 -0.501 -0.783 0.00 0.00 +0.017 A ATOM 17 C LIG 1 3.327 -1.148 -1.837 0.00 0.00 +0.133 A ATOM 18 F LIG 1 2.619 -1.772 -2.794 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.720 -1.161 -1.948 0.00 0.00 +0.062 A ATOM 20 C LIG 1 5.538 -0.529 -1.002 0.00 0.00 +0.033 A ATOM 21 C LIG 1 4.887 0.134 0.046 0.00 0.00 +0.024 A ATOM 22 C LIG 1 3.487 0.144 0.159 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 N LIG 1 6.932 -0.552 -1.160 0.00 0.00 -0.325 N ATOM 24 C LIG 1 7.745 0.371 -0.338 0.00 0.00 +0.133 C ATOM 25 C LIG 1 9.205 0.353 -0.819 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.754 -0.974 -0.774 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.993 -1.845 -1.625 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.518 -1.916 -1.196 0.00 0.00 +0.133 C ENDBRANCH 20 23 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.632 1.888 0.023 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.632 1.700 0.017 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.177 3.166 0.222 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.021 3.562 0.254 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.292 4.139 0.382 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.055 4.296 1.614 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.040 5.216 1.664 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.350 6.058 0.481 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.249 6.887 0.513 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.569 5.840 -0.627 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.770 6.425 -1.431 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.560 4.911 -0.683 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.701 3.445 2.792 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.987 2.138 2.564 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.390 3.521 3.121 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.398 3.794 3.906 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6