REMARK Name = BDB049323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -0.695 -0.549 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.074 0.227 0.566 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.584 0.427 0.203 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.835 1.917 -0.067 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.810 2.397 0.805 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.238 3.707 0.802 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.648 4.565 -0.126 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.661 4.107 -1.015 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.135 6.216 -0.181 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.241 1.381 1.636 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.935 1.467 2.364 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.245 2.772 -0.989 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.584 0.187 1.377 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.778 -0.841 2.006 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.842 -0.518 -1.027 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.175 -2.005 -0.669 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.668 -2.314 -0.766 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -5.179 -2.139 -2.196 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.429 -1.054 -2.969 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.892 0.026 -2.034 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.500 -0.502 -1.659 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.383 -1.224 -2.369 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.757 -0.098 2.017 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.552 -1.391 2.515 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.596 -2.443 1.686 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.280 -1.612 3.868 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.003 -3.209 4.453 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.213 -0.542 4.756 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.418 0.753 4.287 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.687 0.972 2.933 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.147 0.380 -1.956 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 0.891 -0.295 -0.965 0.00 0.00 +0.231 C ATOM 33 N LIG 1 1.853 -0.756 -0.082 0.00 0.00 -0.308 N ATOM 34 H LIG 1 1.562 -1.455 0.592 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.292 -0.533 -0.226 0.00 0.00 +0.035 C ATOM 36 C LIG 1 3.857 -1.190 -1.505 0.00 0.00 +0.027 C ATOM 37 C LIG 1 5.374 -0.970 -1.607 0.00 0.00 +0.020 C ATOM 38 C LIG 1 5.898 -0.186 -0.386 0.00 0.00 +0.068 C ATOM 39 C LIG 1 5.173 1.172 -0.313 0.00 0.00 +0.020 C ATOM 40 C LIG 1 5.533 -0.986 0.883 0.00 0.00 +0.020 C ATOM 41 C LIG 1 3.653 0.972 -0.231 0.00 0.00 +0.027 C ATOM 42 C LIG 1 4.016 -1.173 0.985 0.00 0.00 +0.027 C BRANCH 38 43 ATOM 43 C LIG 1 7.402 0.013 -0.472 0.00 0.00 +0.311 C ATOM 44 O LIG 1 8.232 -0.334 0.351 0.00 0.00 -0.250 OA BRANCH 43 45 ATOM 45 O LIG 1 7.792 0.652 -1.592 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 8.766 0.709 -1.508 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5