REMARK Name = BDB018037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.696 -0.126 0.771 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -1.401 1.052 0.147 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.463 0.707 -0.874 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.688 1.251 -0.478 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.839 1.121 -1.227 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.738 0.423 -2.430 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.513 -0.117 -2.858 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.139 0.224 -3.411 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.554 1.925 0.726 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.296 2.402 1.219 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.361 0.029 -2.079 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.247 1.875 1.197 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.863 2.365 2.249 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.238 1.877 -0.462 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.944 1.586 0.471 0.00 0.00 +0.104 C ATOM 16 C LIG 1 2.092 0.921 -0.268 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.583 1.390 -1.284 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.483 -0.218 0.448 0.00 0.00 -0.270 N ATOM 19 C LIG 1 1.721 -0.331 1.666 0.00 0.00 +0.133 C ATOM 20 C LIG 1 0.469 0.512 1.446 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -0.521 3.345 -0.744 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.940 3.727 -2.030 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.069 2.789 -2.982 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.231 5.058 -2.336 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.752 5.502 -3.916 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.109 6.039 -1.357 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -0.701 5.682 -0.072 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.412 4.348 0.232 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 3.550 -1.098 0.119 0.00 0.00 +0.036 A ATOM 30 C LIG 1 3.992 -2.064 1.040 0.00 0.00 +0.024 A ATOM 31 C LIG 1 5.040 -2.942 0.731 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.668 -2.861 -0.513 0.00 0.00 +0.059 A ATOM 33 C LIG 1 5.231 -1.928 -1.450 0.00 0.00 +0.017 A ATOM 34 C LIG 1 4.186 -1.051 -1.130 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 6.773 -3.775 -0.877 0.00 0.00 +0.337 C ATOM 36 O LIG 1 6.860 -4.322 -1.960 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.686 -3.904 0.109 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.579 -3.269 0.842 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 39 ATOM 39 C LIG 1 -1.516 -0.930 1.705 0.00 0.00 +0.092 C BRANCH 39 41 ATOM 40 C LIG 1 -2.564 -3.084 2.459 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -1.683 -2.446 1.362 0.00 0.00 -0.025 C ATOM 42 C LIG 1 -2.381 -2.658 0.011 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -0.343 -3.193 1.333 0.00 0.00 +0.012 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6