REMARK Name = BDB007456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.147 0.743 -2.746 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.218 0.744 -1.330 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -1.591 0.297 -1.061 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.601 -0.082 0.433 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -2.787 -0.953 0.824 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -3.444 -0.383 1.915 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -4.562 -0.938 2.499 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -5.040 -2.117 1.940 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -4.421 -2.704 0.829 0.00 0.00 +0.039 A ATOM 10 F LIG 1 -6.124 -2.700 2.467 0.00 0.00 -0.205 F ATOM 11 N LIG 1 -2.825 0.797 2.275 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -3.107 1.414 3.023 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.289 -2.116 0.256 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -1.746 1.084 1.448 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -1.022 2.054 1.600 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -0.161 -0.641 0.675 0.00 0.00 +0.066 C ATOM 17 C LIG 1 0.671 -0.156 -0.547 0.00 0.00 +0.152 C ENDROOT BRANCH 16 18 ATOM 18 C LIG 1 -0.046 -2.137 0.953 0.00 0.00 -0.040 A ATOM 19 C LIG 1 -0.074 -3.109 -0.061 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.019 -4.466 0.255 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -0.032 -5.636 -1.005 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.143 -4.880 1.578 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.166 -3.929 2.595 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.069 -2.571 2.285 0.00 0.00 +0.004 A ENDBRANCH 16 18 BRANCH 17 25 ATOM 25 C LIG 1 1.974 0.562 -0.116 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.805 -0.223 0.671 0.00 0.00 -0.314 N ATOM 27 H LIG 1 2.572 -1.195 0.834 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 2.305 1.688 -0.480 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.093 0.263 1.125 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 C LIG 1 5.151 0.158 0.027 0.00 0.00 +0.052 C BRANCH 30 31 ATOM 31 C LIG 1 6.512 0.686 0.492 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 O LIG 1 6.408 2.048 0.901 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 5.912 2.534 0.216 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 7.574 0.566 -0.609 0.00 0.00 +0.187 C BRANCH 34 35 ATOM 35 O LIG 1 7.832 -0.794 -0.938 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 8.325 -1.180 -0.193 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 17 25 BRANCH 3 37 ATOM 37 C LIG 1 -2.754 1.131 -1.664 0.00 0.00 +0.026 C BRANCH 37 38 ATOM 38 C LIG 1 -2.965 2.669 -1.487 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -1.675 3.498 -1.462 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.806 3.000 -0.241 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.798 3.151 -2.705 0.00 0.00 +0.010 C ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 10