REMARK Name = BDB036744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.151 -0.161 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.421 -1.083 -0.091 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.493 -1.838 1.125 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.670 -2.627 1.392 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.907 -1.721 1.529 0.00 0.00 +0.172 C ATOM 6 C LIG 1 2.078 -0.946 0.216 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 3.285 -0.132 0.247 0.00 0.00 -0.243 N ATOM 8 N LIG 1 4.377 -0.535 -0.430 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 5.332 0.359 -0.217 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.841 1.325 0.623 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.536 1.021 0.936 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.620 2.461 1.083 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.942 2.617 0.638 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.708 3.700 1.067 0.00 0.00 +0.162 A ATOM 15 F LIG 1 8.967 3.827 0.628 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.178 4.639 1.939 0.00 0.00 +0.193 A ATOM 17 F LIG 1 7.919 5.678 2.348 0.00 0.00 -0.199 F ATOM 18 C LIG 1 5.872 4.492 2.383 0.00 0.00 +0.162 A ATOM 19 F LIG 1 5.345 5.390 3.227 0.00 0.00 -0.202 F ATOM 20 C LIG 1 5.090 3.415 1.965 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.730 -0.262 -0.161 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -2.893 -0.953 -0.547 0.00 0.00 -0.271 N ATOM 23 C LIG 1 -2.876 -2.360 -0.944 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -1.721 0.943 0.112 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.159 -0.265 -0.628 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -5.073 -0.480 -1.704 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -6.326 0.163 -1.652 0.00 0.00 +0.026 A ATOM 28 C LIG 1 -6.672 1.003 -0.591 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -5.766 1.221 0.436 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 -6.194 2.255 1.744 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -4.521 0.598 0.422 0.00 0.00 +0.045 A BRANCH 26 32 ATOM 32 N LIG 1 -4.692 -1.238 -2.842 0.00 0.00 -0.335 N ATOM 33 C LIG 1 -5.753 -1.975 -3.529 0.00 0.00 +0.129 C ATOM 34 C LIG 1 -3.848 -0.433 -3.738 0.00 0.00 +0.129 C ENDBRANCH 26 32 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 36 ATOM 35 C LIG 1 0.961 1.685 -1.690 0.00 0.00 +0.194 C ATOM 36 O LIG 1 0.948 0.270 -1.536 0.00 0.00 -0.374 OA ENDBRANCH 1 36 BRANCH 5 37 ATOM 37 O LIG 1 1.728 -0.806 2.620 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 1.880 -1.310 3.442 0.00 0.00 +0.210 HD ENDBRANCH 5 37 BRANCH 4 39 ATOM 39 C LIG 1 0.389 -3.442 2.659 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 1.532 -4.196 3.037 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 1.263 -4.766 3.781 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 9