REMARK Name = BDB058574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.078 -0.459 1.262 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.238 0.754 0.295 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.036 1.868 0.952 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.197 2.100 0.213 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.122 3.064 0.555 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.855 3.818 1.698 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.695 3.598 2.462 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.966 5.040 2.184 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.250 1.244 -0.872 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.966 1.232 -1.584 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.774 2.614 2.091 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.129 0.426 -0.935 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.914 -0.399 -1.809 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.206 1.088 -0.194 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.087 0.188 0.689 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.244 -1.012 0.936 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.627 -1.526 1.730 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.581 2.562 -0.279 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.019 3.357 -1.272 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.884 2.785 -2.125 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.262 4.718 -1.393 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.508 5.670 -2.604 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.170 5.318 -0.527 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.797 4.548 0.451 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.508 3.183 0.574 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.386 -0.223 -0.016 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.238 -1.274 -0.896 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.320 -1.719 -0.881 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.445 0.372 0.167 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.345 -1.809 -1.691 0.00 0.00 +0.078 C ATOM 31 C LIG 1 3.686 -0.986 -2.952 0.00 0.00 +0.057 C ATOM 32 C LIG 1 3.849 -2.323 -3.726 0.00 0.00 +0.067 C ATOM 33 C LIG 1 5.273 -2.859 -3.800 0.00 0.00 +0.041 C ATOM 34 C LIG 1 2.962 -2.974 -2.627 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 3.265 -2.339 -5.046 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 3.745 -1.657 -5.547 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.214 -1.503 1.224 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -3.609 -3.334 2.205 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.236 -2.631 2.300 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.083 -2.066 3.721 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.154 -3.695 2.054 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6