REMARK Name = BDB023539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.014 0.168 -0.334 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.636 0.582 1.028 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.285 0.467 1.274 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.658 0.700 2.289 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.660 0.051 0.021 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.695 -0.125 -0.234 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.103 -0.444 -1.538 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.086 -0.585 -2.521 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.269 -0.396 -2.222 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.176 -0.519 -3.198 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.652 -0.092 -0.937 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.803 1.308 -1.003 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.164 2.504 -1.392 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.883 3.554 -1.972 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.255 3.432 -2.161 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.140 4.724 -2.872 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.917 2.274 -1.766 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.198 1.225 -1.186 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.946 -1.873 -1.289 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -3.791 -1.020 -0.168 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.571 -0.689 -1.933 0.00 0.00 +0.091 C ATOM 22 C LIG 1 2.953 0.166 -3.157 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 3.623 -0.538 -0.777 0.00 0.00 +0.027 C ATOM 24 C LIG 1 3.908 0.929 -0.386 0.00 0.00 +0.024 C ATOM 25 C LIG 1 4.873 1.009 0.796 0.00 0.00 +0.109 C ATOM 26 N LIG 1 6.132 0.318 0.440 0.00 0.00 -0.181 NA ATOM 27 C LIG 1 5.942 -1.109 0.095 0.00 0.00 +0.109 C ATOM 28 C LIG 1 4.975 -1.228 -1.083 0.00 0.00 +0.024 C BRANCH 26 29 ATOM 29 S LIG 1 7.511 0.715 1.346 0.00 0.00 +0.029 S ATOM 30 O LIG 1 7.549 2.154 1.495 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 8.635 -0.009 0.793 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 7.142 0.013 2.942 0.00 0.00 +0.215 C ENDBRANCH 26 29 ENDBRANCH 21 23 BRANCH 21 33 ATOM 33 O LIG 1 2.618 -2.061 -2.362 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 2.075 -2.585 -1.747 0.00 0.00 +0.211 HD ENDBRANCH 21 33 ENDBRANCH 7 21 BRANCH 2 35 ATOM 35 C LIG 1 -3.595 0.834 2.092 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -4.234 -0.418 2.661 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -3.425 -1.319 3.278 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -4.001 -2.439 3.776 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -5.357 -2.708 3.695 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -6.012 -4.154 4.347 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -6.177 -1.778 3.071 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -5.612 -0.615 2.548 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8