REMARK Name = BDB048011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.148 -1.453 0.001 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.261 -1.694 -0.790 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -1.796 -2.939 -0.494 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.056 -3.457 0.572 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.403 -4.714 1.105 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.476 -5.422 0.557 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.202 -4.893 -0.504 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.879 -3.644 -1.046 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.051 -2.509 0.889 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 0.899 0.469 0.884 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 0.700 -0.289 -0.050 0.00 0.00 +0.280 C ATOM 12 N LIG 1 1.336 -0.180 -1.285 0.00 0.00 -0.180 N ATOM 13 H LIG 1 1.330 -0.956 -1.938 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 2.331 1.063 -1.731 0.00 0.00 +0.075 S ATOM 15 O LIG 1 2.893 0.661 -3.005 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 1.605 2.307 -1.610 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 3.641 1.024 -0.535 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.620 1.906 0.550 0.00 0.00 +0.041 A ATOM 19 C LIG 1 4.669 1.897 1.483 0.00 0.00 +0.057 A ATOM 20 C LIG 1 5.730 0.994 1.302 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.755 0.129 0.204 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.712 0.146 -0.721 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 4.644 2.814 2.683 0.00 0.00 +0.417 C ATOM 24 F LIG 1 5.886 3.248 3.038 0.00 0.00 -0.166 F ATOM 25 F LIG 1 3.901 3.938 2.489 0.00 0.00 -0.166 F ATOM 26 F LIG 1 4.133 2.207 3.788 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.829 -0.752 -1.757 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.467 0.436 -1.080 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.576 0.272 -0.237 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.161 1.374 0.392 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -3.657 2.665 0.184 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -2.549 2.829 -0.658 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.965 1.727 -1.289 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -4.273 3.851 0.885 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.616 3.714 1.078 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.739 4.063 2.119 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.117 5.020 0.203 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 7