REMARK Name = BDB027311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 0.360 -0.737 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.320 -0.580 0.212 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.677 -1.364 0.801 0.00 0.00 +0.134 A ATOM 4 N LIG 1 2.002 -1.280 0.534 0.00 0.00 -0.258 NA ATOM 5 C LIG 1 2.393 -0.358 -0.372 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.481 0.470 -1.020 0.00 0.00 +0.030 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.687 -0.712 0.514 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -2.316 -1.830 -0.238 0.00 0.00 +0.129 C ATOM 9 C LIG 1 -3.781 -2.099 0.253 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -3.694 -2.569 1.727 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -2.514 -1.969 2.504 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -2.030 -0.633 1.950 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 N LIG 1 -4.559 -0.831 0.232 0.00 0.00 -0.321 NA ATOM 14 H LIG 1 -5.556 -1.014 0.369 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 -4.463 -0.371 -0.673 0.00 0.00 +0.119 HD ENDBRANCH 9 13 BRANCH 9 16 ATOM 16 C LIG 1 -4.438 -3.171 -0.685 0.00 0.00 +0.202 C BRANCH 16 17 ATOM 17 C LIG 1 -5.854 -3.609 -0.290 0.00 0.00 +0.371 C ATOM 18 F LIG 1 -5.834 -4.215 0.925 0.00 0.00 -0.206 F ATOM 19 F LIG 1 -6.684 -2.543 -0.190 0.00 0.00 -0.206 F ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 O LIG 1 -3.589 -4.326 -0.823 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 -3.707 -4.881 -0.029 0.00 0.00 +0.210 HD ENDBRANCH 16 20 ENDBRANCH 9 16 ENDBRANCH 2 7 BRANCH 5 22 ATOM 22 C LIG 1 3.877 -0.233 -0.657 0.00 0.00 +0.038 C ATOM 23 C LIG 1 4.464 -1.563 -1.157 0.00 0.00 +0.010 C ATOM 24 C LIG 1 5.965 -1.449 -1.417 0.00 0.00 +0.001 C ATOM 25 C LIG 1 6.711 -0.942 -0.187 0.00 0.00 +0.000 C ATOM 26 C LIG 1 6.133 0.376 0.320 0.00 0.00 +0.001 C ATOM 27 C LIG 1 4.632 0.269 0.584 0.00 0.00 +0.010 C ENDBRANCH 5 22 BRANCH 1 28 ATOM 28 C LIG 1 -0.857 1.294 -1.424 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 -0.238 5.873 0.024 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -0.822 4.595 0.002 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -1.871 4.039 0.706 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 -1.959 2.804 0.254 0.00 0.00 +0.202 A ATOM 33 N LIG 1 -1.007 2.537 -0.695 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.271 3.675 -0.877 0.00 0.00 +0.166 A ATOM 35 N LIG 1 0.760 3.869 -1.717 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 1.243 5.124 -1.598 0.00 0.00 +0.225 A ATOM 37 N LIG 1 0.818 6.116 -0.785 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 -0.681 6.897 0.852 0.00 0.00 -0.341 N ATOM 39 H LIG 1 0.044 7.580 1.029 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -1.216 6.561 1.645 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 9