REMARK Name = BDB051474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.718 -1.064 -0.766 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.101 -1.075 0.725 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.448 -0.286 0.749 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.687 -1.015 1.241 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.191 -0.360 2.366 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.308 -0.794 3.047 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.940 -1.938 2.560 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.457 -2.610 1.423 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.341 -2.537 3.361 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.409 0.741 2.666 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.541 1.366 3.448 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.321 -2.147 0.750 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.340 0.867 1.787 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.493 1.744 1.838 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.648 0.239 -0.704 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.294 0.208 -1.278 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.322 0.174 -2.297 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.073 -2.419 1.441 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.144 -2.434 2.847 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.212 -1.267 3.506 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.145 -3.629 3.567 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.259 -3.617 5.285 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.054 -4.844 2.897 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.958 -4.855 1.506 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.964 -3.655 0.785 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.403 0.142 -0.731 0.00 0.00 -0.314 N ATOM 27 H LIG 1 0.768 0.937 -0.669 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.802 -1.072 -0.975 0.00 0.00 +0.231 C ATOM 29 O LIG 1 1.405 -2.095 -1.283 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.817 0.376 -0.926 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 3.377 1.247 0.198 0.00 0.00 +0.022 C BRANCH 31 36 ATOM 32 C LIG 1 9.084 1.280 -0.543 0.00 0.00 +0.104 C ATOM 33 N LIG 1 7.677 1.375 -0.166 0.00 0.00 -0.305 NA ATOM 34 C LIG 1 7.053 0.058 -0.056 0.00 0.00 +0.084 C ATOM 35 C LIG 1 5.670 0.176 0.600 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.902 1.445 0.175 0.00 0.00 -0.007 C ATOM 37 C LIG 1 5.438 1.963 -1.162 0.00 0.00 +0.019 C ATOM 38 C LIG 1 6.942 2.266 -1.076 0.00 0.00 +0.084 C ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 15 39 ATOM 39 C LIG 1 -3.328 1.619 -0.827 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -3.946 2.020 -2.199 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.908 2.075 -3.329 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.077 1.055 -2.597 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.552 3.431 -2.039 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 15 39 TORSDOF 7