REMARK Name = BDB026071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.924 -0.393 -0.449 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.687 0.405 0.693 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.481 0.200 1.465 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.474 -0.716 1.088 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.280 -1.420 -0.094 0.00 0.00 +0.135 A ATOM 6 F LIG 1 2.188 -2.312 -0.521 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.111 -1.270 -0.837 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.536 -2.478 -3.636 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.156 -1.106 -3.333 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.500 -1.253 -2.700 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.328 -0.086 -3.035 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.431 -1.410 -1.215 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.202 -2.876 -0.821 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.421 -0.478 -0.485 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.117 -0.521 -1.145 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.145 -0.195 -2.578 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.693 -0.918 1.880 0.00 0.00 +0.112 A ATOM 18 S LIG 1 2.630 -0.980 3.601 0.00 0.00 -0.075 S ATOM 19 C LIG 1 4.317 -1.248 3.652 0.00 0.00 +0.080 A ATOM 20 C LIG 1 4.843 -1.305 2.371 0.00 0.00 +0.133 A ATOM 21 N LIG 1 3.894 -1.092 1.371 0.00 0.00 -0.234 NA BRANCH 20 22 ATOM 22 C LIG 1 6.277 -1.576 2.123 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.765 -1.599 0.814 0.00 0.00 -0.292 N ATOM 24 C LIG 1 5.985 -1.317 -0.397 0.00 0.00 +0.136 C ATOM 25 C LIG 1 6.813 -1.489 -1.677 0.00 0.00 +0.179 C ATOM 26 O LIG 1 8.029 -0.729 -1.664 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.719 -0.744 -0.401 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.198 -1.792 0.591 0.00 0.00 +0.136 C ATOM 29 O LIG 1 7.032 -1.772 3.078 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.510 1.458 1.169 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.325 1.749 2.122 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.167 2.385 0.387 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -2.216 2.436 -0.835 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.767 3.505 1.183 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.721 3.353 2.281 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.201 4.457 2.892 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.775 5.812 2.462 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.193 6.817 3.023 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.890 5.851 1.418 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.607 6.776 1.114 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.403 4.736 0.782 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.172 1.988 2.689 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.158 1.289 3.259 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.636 1.258 1.647 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.172 2.024 3.607 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6