REMARK Name = BDB026077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.551 0.764 -0.369 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.788 1.118 -0.051 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.127 2.443 0.246 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.154 3.452 0.221 0.00 0.00 +0.026 A ATOM 5 C LIG 1 1.155 3.099 -0.122 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.119 4.029 -0.200 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.507 1.779 -0.409 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 2.992 -2.209 2.119 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.750 -1.380 0.847 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.497 -1.909 -0.335 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 4.944 -1.930 -0.085 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.169 -1.093 -1.543 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.787 -1.682 -2.824 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.638 -0.946 -1.800 0.00 0.00 +0.123 C ATOM 15 N LIG 1 0.844 -0.590 -0.611 0.00 0.00 -0.325 N ATOM 16 C LIG 1 1.217 -1.355 0.597 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -0.536 4.835 0.528 0.00 0.00 +0.022 A ATOM 18 S LIG 1 0.332 5.739 1.701 0.00 0.00 -0.097 S ATOM 19 C LIG 1 -0.677 7.104 1.501 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -1.669 6.881 0.574 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -1.592 5.570 0.018 0.00 0.00 +0.016 A ENDBRANCH 4 17 BRANCH 2 22 ATOM 22 N LIG 1 -1.724 0.060 -0.089 0.00 0.00 -0.280 N ATOM 23 H LIG 1 -1.287 -0.822 -0.351 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 -3.083 0.121 0.087 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -3.767 1.106 0.326 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.738 -1.204 -0.102 0.00 0.00 +0.065 A ATOM 27 C LIG 1 -3.655 -2.296 0.860 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -4.299 -3.451 0.599 0.00 0.00 +0.083 A ATOM 29 C LIG 1 -5.082 -3.617 -0.651 0.00 0.00 +0.249 A ATOM 30 O LIG 1 -5.657 -4.667 -0.903 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -5.110 -2.528 -1.485 0.00 0.00 -0.328 N ATOM 32 H LIG 1 -5.659 -2.634 -2.331 0.00 0.00 +0.168 HD ATOM 33 C LIG 1 -4.464 -1.345 -1.223 0.00 0.00 +0.099 A BRANCH 27 34 ATOM 34 C LIG 1 -2.882 -2.087 2.124 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -3.037 -3.116 2.999 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.246 -0.962 2.783 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.550 -1.999 1.878 0.00 0.00 -0.166 F ENDBRANCH 27 34 ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 5