REMARK Name = BDB027422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.326 -0.428 0.778 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.618 -0.762 1.877 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.281 -0.562 1.841 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.432 -0.045 0.751 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.318 0.270 -0.392 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.712 0.077 -0.366 0.00 0.00 +0.035 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.561 -1.143 1.012 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.918 -0.321 1.941 0.00 0.00 +0.200 A ATOM 9 F LIG 1 6.628 0.259 2.923 0.00 0.00 -0.199 F ATOM 10 C LIG 1 4.548 -0.083 1.865 0.00 0.00 +0.171 A ATOM 11 F LIG 1 3.986 0.739 2.766 0.00 0.00 -0.202 F ATOM 12 C LIG 1 3.770 -0.661 0.855 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.422 -1.485 -0.081 0.00 0.00 +0.016 A ATOM 14 C LIG 1 5.802 -1.725 -0.005 0.00 0.00 +0.049 A BRANCH 7 16 ATOM 15 C LIG 1 8.599 -2.119 0.253 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.908 -1.303 1.189 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 N LIG 1 -1.837 0.123 0.753 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -2.506 -1.196 0.495 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -4.061 -1.040 0.573 0.00 0.00 +0.075 C ATOM 20 C LIG 1 -4.431 -0.609 2.018 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -3.274 0.028 2.797 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.355 0.874 1.924 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 C LIG 1 -4.781 -2.349 0.223 0.00 0.00 +0.064 A ATOM 24 N LIG 1 -4.029 -3.465 0.059 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 -4.677 -4.611 -0.239 0.00 0.00 +0.130 A ATOM 26 CL LIG 1 -3.655 -5.974 -0.430 0.00 0.00 -0.062 Cl ATOM 27 C LIG 1 -6.047 -4.723 -0.392 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -6.809 -3.575 -0.224 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -6.173 -2.376 0.088 0.00 0.00 +0.025 A ENDBRANCH 19 23 BRANCH 19 30 ATOM 30 N LIG 1 -4.472 0.044 -0.371 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 -3.786 0.796 -0.264 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -4.310 -0.298 -1.320 0.00 0.00 +0.119 HD ENDBRANCH 19 30 ENDBRANCH 4 17 BRANCH 5 33 ATOM 33 C LIG 1 -0.316 0.848 -1.632 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.186 2.291 -1.666 0.00 0.00 -0.310 N ATOM 35 C LIG 1 0.784 3.001 -2.318 0.00 0.00 +0.166 A ATOM 36 C LIG 1 0.459 4.329 -2.095 0.00 0.00 +0.147 A ATOM 37 C LIG 1 1.312 5.290 -2.661 0.00 0.00 +0.147 A ATOM 38 N LIG 1 2.388 4.866 -3.362 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 2.576 3.536 -3.504 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.682 4.435 -1.322 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 1.827 2.524 -3.018 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -1.043 3.190 -1.090 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 1.118 6.660 -2.520 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.979 7.176 -2.639 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 0.536 6.897 -1.723 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8