REMARK Name = BDB007455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.856 0.925 -0.494 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.402 -0.025 0.629 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.398 -1.115 0.981 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.679 -1.067 2.349 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.551 -1.934 2.970 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -4.172 -2.880 2.164 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.935 -2.939 0.785 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -5.032 -3.747 2.716 0.00 0.00 -0.205 F ATOM 9 N LIG 1 -2.000 -0.015 2.936 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.066 0.266 3.903 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.047 -2.044 0.180 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.266 0.699 2.002 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.611 1.697 2.251 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.031 -0.451 0.203 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.474 0.648 -0.797 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.633 1.627 -0.916 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.425 2.393 -0.256 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.193 -1.863 -0.349 0.00 0.00 -0.040 A ATOM 19 C LIG 1 0.694 -2.868 0.497 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.850 -4.175 0.034 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.467 -5.385 1.089 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.511 -4.505 -1.274 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.007 -3.523 -2.123 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.154 -2.213 -1.664 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 1.768 1.348 -0.331 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.872 0.512 -0.297 0.00 0.00 -0.314 N ATOM 27 H LIG 1 2.825 -0.339 -0.845 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.819 2.535 -0.023 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.184 1.052 -0.001 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 C LIG 1 5.160 -0.049 0.396 0.00 0.00 +0.052 C BRANCH 30 31 ATOM 31 C LIG 1 6.529 0.508 0.784 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 O LIG 1 7.146 1.141 -0.344 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 6.789 2.046 -0.406 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 7.466 -0.612 1.249 0.00 0.00 +0.187 C BRANCH 34 35 ATOM 35 O LIG 1 8.739 -0.054 1.574 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 8.975 0.497 0.802 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 37 ATOM 37 C LIG 1 -3.000 1.891 -0.110 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.827 3.521 -0.630 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.730 2.639 -1.264 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -4.409 1.647 -2.225 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.788 3.552 -2.064 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 10