REMARK Name = BDB030503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.812 -0.597 0.625 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -0.735 -0.131 -0.128 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.826 0.965 -0.903 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.488 -0.799 -0.048 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.650 -1.866 0.747 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.426 -2.249 1.442 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.637 -1.673 1.418 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.593 -0.269 -0.766 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.266 -0.051 -1.708 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.798 -1.110 -0.801 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.715 -0.861 0.421 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.204 0.596 0.533 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.095 0.989 -0.667 0.00 0.00 +0.116 C ATOM 14 N LIG 1 5.867 -0.141 -1.220 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 6.209 -1.127 -0.199 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.942 -1.798 0.358 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 3.126 1.519 0.674 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 2.367 1.136 0.185 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.019 0.307 -2.025 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 8.222 0.772 -1.194 0.00 0.00 +0.225 C ATOM 21 O LIG 1 8.207 1.721 -0.416 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 9.363 0.033 -1.349 0.00 0.00 -0.328 N ATOM 23 H LIG 1 10.185 0.341 -0.845 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 9.470 -0.676 -2.062 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -3.089 -0.023 0.607 0.00 0.00 -0.306 N BRANCH 25 27 ATOM 26 C LIG 1 -2.821 0.930 2.920 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -3.740 0.228 1.917 0.00 0.00 +0.069 C ATOM 28 C LIG 1 -4.376 -1.035 2.498 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 -3.440 0.879 -0.498 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 -4.926 0.855 -0.811 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.570 -0.355 -1.110 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -6.930 -0.378 -1.425 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -7.676 0.810 -1.447 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -7.028 2.022 -1.162 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -5.666 2.044 -0.848 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -9.139 0.790 -1.813 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -9.341 0.947 -3.151 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -9.762 -0.374 -1.475 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.855 1.781 -1.210 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 11