REMARK Name = BDB047244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.134 -1.600 -0.318 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -0.675 -0.414 0.095 0.00 0.00 +0.065 A ATOM 3 N LIG 1 -2.074 -0.436 0.166 0.00 0.00 -0.291 N ATOM 4 C LIG 1 -2.517 0.804 0.645 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -1.391 1.575 0.939 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.548 2.877 1.471 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -2.826 3.403 1.667 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -3.936 2.643 1.307 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.805 1.354 0.779 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -0.260 0.826 0.540 0.00 0.00 +0.157 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.917 -1.540 -0.187 0.00 0.00 +0.189 A ATOM 12 C LIG 1 -4.119 -1.985 0.420 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -4.497 -3.053 -0.382 0.00 0.00 +0.171 A ATOM 14 C LIG 1 -5.640 -3.825 -0.190 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -6.426 -3.489 0.913 0.00 0.00 +0.045 A ATOM 16 C LIG 1 -6.072 -2.447 1.773 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -7.858 -4.393 1.229 0.00 0.00 -0.083 Cl ATOM 18 O LIG 1 -3.577 -3.236 -1.365 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 -4.911 -1.691 1.546 0.00 0.00 +0.017 A ATOM 20 N LIG 1 -2.562 -2.305 -1.228 0.00 0.00 -0.059 NA ENDBRANCH 3 11 BRANCH 7 21 ATOM 21 O LIG 1 -3.126 4.638 2.168 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.050 5.464 2.579 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -2.556 6.617 3.071 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -1.327 4.875 3.556 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -1.244 5.770 1.541 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 7 21 BRANCH 10 26 ATOM 26 O LIG 1 1.012 1.284 0.643 0.00 0.00 -0.452 OA BRANCH 26 27 ATOM 27 C LIG 1 1.935 1.069 -0.351 0.00 0.00 +0.150 A ATOM 28 C LIG 1 1.773 1.473 -1.679 0.00 0.00 +0.083 A ATOM 29 CL LIG 1 0.386 2.337 -2.236 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 2.788 1.214 -2.604 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.969 0.576 -2.207 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.151 0.207 -0.875 0.00 0.00 +0.125 A ATOM 33 C LIG 1 3.134 0.467 0.048 0.00 0.00 +0.093 A BRANCH 32 34 ATOM 34 O LIG 1 5.249 -0.407 -0.343 0.00 0.00 -0.478 OA BRANCH 34 35 ATOM 35 C LIG 1 6.347 -0.722 -1.197 0.00 0.00 +0.278 C ATOM 36 C LIG 1 7.540 -0.991 -0.284 0.00 0.00 +0.064 C BRANCH 35 37 ATOM 37 C LIG 1 6.106 -1.958 -2.065 0.00 0.00 +0.346 C ATOM 38 O LIG 1 5.159 -2.727 -2.024 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 7.084 -2.150 -2.978 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 6.803 -2.962 -3.452 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 9