REMARK Name = BDB048585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 3.053 1.023 0.00 0.00 -0.037 A ATOM 2 C LIG 1 0.639 2.860 2.095 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.726 1.992 1.969 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.953 1.300 0.778 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.081 1.486 -0.294 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.008 2.357 -0.172 0.00 0.00 +0.008 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.430 3.973 1.155 0.00 0.00 +0.109 C BRANCH 7 8 ATOM 8 S LIG 1 -2.777 3.260 2.161 0.00 0.00 -0.117 S BRANCH 8 10 ATOM 9 C LIG 1 -3.834 2.008 -0.127 0.00 0.00 +0.137 A ATOM 10 C LIG 1 -3.235 1.872 1.131 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -2.982 0.584 1.614 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -3.287 -0.553 0.845 0.00 0.00 -0.007 A ATOM 13 C LIG 1 -2.975 -1.919 1.394 0.00 0.00 +0.047 C ATOM 14 C LIG 1 -3.849 -0.396 -0.434 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -4.119 0.887 -0.914 0.00 0.00 +0.092 A BRANCH 9 17 ATOM 16 C LIG 1 -5.439 3.630 -0.388 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -4.089 3.248 -0.661 0.00 0.00 -0.494 OA ENDBRANCH 9 17 BRANCH 14 18 ATOM 18 O LIG 1 -4.089 -1.557 -1.123 0.00 0.00 -0.480 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.616 -1.435 -2.447 0.00 0.00 +0.349 C BRANCH 19 20 ATOM 20 C LIG 1 -4.772 -2.827 -3.035 0.00 0.00 +0.343 C ATOM 21 O LIG 1 -5.192 -3.049 -4.161 0.00 0.00 -0.247 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.399 -3.816 -2.185 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -4.096 -3.420 -1.338 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 O LIG 1 3.048 0.482 0.794 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 3.326 -0.257 -0.394 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 4.542 -1.124 -0.159 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.588 -2.001 0.934 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.700 -2.820 1.143 0.00 0.00 +0.013 A ATOM 29 C LIG 1 6.790 -2.780 0.262 0.00 0.00 +0.055 A ATOM 30 C LIG 1 6.736 -1.914 -0.840 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.624 -1.094 -1.048 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 C LIG 1 7.981 -3.680 0.475 0.00 0.00 +0.417 C ATOM 33 F LIG 1 8.229 -3.940 1.790 0.00 0.00 -0.166 F ATOM 34 F LIG 1 9.140 -3.165 -0.025 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.825 -4.895 -0.122 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12