REMARK Name = BDB025953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.251 0.282 -0.997 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.722 -0.976 -1.300 0.00 0.00 +0.133 A ATOM 3 F LIG 1 1.511 -1.950 -1.778 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.633 -1.263 -1.131 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.509 -0.288 -0.652 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.986 0.999 -0.357 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.376 1.271 -0.521 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.882 -0.522 -0.426 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.656 -1.171 -1.509 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.852 -2.705 -1.330 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.750 -3.254 -2.447 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.291 -3.119 0.032 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.680 -2.757 0.323 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.318 -2.559 1.013 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -3.599 -3.003 2.453 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.176 -1.015 0.944 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 19 ATOM 17 N LIG 1 5.054 -0.092 -0.916 0.00 0.00 -0.310 N ATOM 18 C LIG 1 3.677 -0.311 -0.423 0.00 0.00 +0.142 C ATOM 19 C LIG 1 2.690 0.584 -1.157 0.00 0.00 -0.024 C ATOM 20 C LIG 1 3.069 1.620 -1.931 0.00 0.00 -0.020 C ATOM 21 C LIG 1 4.514 1.991 -2.095 0.00 0.00 +0.046 C ATOM 22 C LIG 1 5.418 1.326 -1.049 0.00 0.00 +0.111 C BRANCH 17 27 ATOM 23 C LIG 1 8.188 -1.757 -0.053 0.00 0.00 +0.219 A ATOM 24 N LIG 1 7.876 -2.441 1.055 0.00 0.00 -0.201 NA ATOM 25 C LIG 1 6.606 -2.313 1.448 0.00 0.00 +0.227 A ATOM 26 N LIG 1 5.660 -1.570 0.854 0.00 0.00 -0.221 NA ATOM 27 C LIG 1 6.013 -0.875 -0.243 0.00 0.00 +0.128 A ATOM 28 C LIG 1 7.300 -0.964 -0.743 0.00 0.00 +0.110 A BRANCH 23 30 ATOM 29 C LIG 1 10.330 -2.679 0.176 0.00 0.00 +0.279 C ATOM 30 O LIG 1 9.470 -1.825 -0.570 0.00 0.00 -0.480 OA ENDBRANCH 23 30 ENDBRANCH 17 27 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 N LIG 1 -1.930 1.958 0.073 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.874 1.575 0.095 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.724 3.282 0.366 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.674 3.908 0.328 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.989 3.987 0.717 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.692 3.810 1.982 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.823 4.508 2.208 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.354 5.442 1.184 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.390 6.066 1.373 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.614 5.549 0.034 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.965 6.201 -0.659 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.456 4.849 -0.200 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.117 2.880 3.003 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -1.815 3.132 3.272 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.778 2.946 4.190 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.205 1.587 2.597 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 6 31 TORSDOF 7