REMARK Name = BDB054051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.544 -0.432 -0.725 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.746 -1.824 -0.888 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.643 -2.334 -1.583 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.533 -3.670 -1.917 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.575 -4.520 -1.538 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.701 -4.031 -0.836 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -0.235 -1.278 -1.846 0.00 0.00 -0.287 N ATOM 8 C LIG 1 2.788 -2.660 -0.520 0.00 0.00 +0.040 A ATOM 9 C LIG 1 0.293 -0.089 -1.291 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -0.289 0.985 -1.290 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.210 4.515 0.560 0.00 0.00 +0.124 A ATOM 12 C LIG 1 3.846 3.458 1.215 0.00 0.00 +0.095 A ATOM 13 C LIG 1 3.440 2.168 0.880 0.00 0.00 +0.173 A ATOM 14 C LIG 1 2.447 1.855 -0.033 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.395 0.415 -0.019 0.00 0.00 +0.192 A ATOM 16 N LIG 1 3.339 -0.055 0.818 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 1.836 2.937 -0.699 0.00 0.00 +0.019 A ATOM 18 O LIG 1 3.961 1.028 1.386 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 2.219 4.256 -0.388 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 3.067 6.877 0.288 0.00 0.00 +0.277 C ATOM 21 O LIG 1 3.657 5.754 0.932 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 C LIG 1 3.831 -4.965 -0.461 0.00 0.00 +0.417 C ATOM 23 F LIG 1 4.419 -4.645 0.724 0.00 0.00 -0.166 F ATOM 24 F LIG 1 4.825 -4.965 -1.391 0.00 0.00 -0.166 F ATOM 25 F LIG 1 3.430 -6.262 -0.341 0.00 0.00 -0.166 F ENDBRANCH 6 22 BRANCH 7 26 ATOM 26 C LIG 1 -1.544 -1.387 -2.444 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.604 -1.793 -1.443 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -3.031 -0.879 -0.462 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -3.986 -1.237 0.495 0.00 0.00 +0.140 A ATOM 30 C LIG 1 -4.550 -2.519 0.441 0.00 0.00 +0.083 A ATOM 31 CL LIG 1 -5.747 -3.026 1.580 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -4.141 -3.433 -0.533 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -3.169 -3.074 -1.469 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 O LIG 1 -4.446 -0.384 1.464 0.00 0.00 -0.476 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.535 0.595 1.969 0.00 0.00 +0.278 C ATOM 36 C LIG 1 -3.865 0.765 3.450 0.00 0.00 +0.064 C BRANCH 35 37 ATOM 37 C LIG 1 -3.674 1.940 1.254 0.00 0.00 +0.346 C ATOM 38 O LIG 1 -4.387 2.203 0.298 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.852 2.889 1.755 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -3.013 3.666 1.178 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 9