REMARK Name = BDB055533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.531 -0.417 0.153 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.730 -0.806 0.790 0.00 0.00 +0.160 C ATOM 3 C LIG 1 0.847 0.002 2.091 0.00 0.00 +0.078 C ATOM 4 S LIG 1 0.935 -0.756 3.592 0.00 0.00 -0.038 S ATOM 5 N LIG 1 0.965 1.364 2.060 0.00 0.00 -0.310 N ATOM 6 H LIG 1 1.240 1.778 2.946 0.00 0.00 +0.152 HD ATOM 7 C LIG 1 0.953 2.191 0.923 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.261 1.917 -0.266 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.362 2.813 -1.347 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.134 3.970 -1.249 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.785 4.255 -0.056 0.00 0.00 +0.043 A ATOM 12 CL LIG 1 2.719 5.692 0.087 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 1.687 3.383 1.029 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -0.744 0.832 -0.413 0.00 0.00 +0.250 C ATOM 15 O LIG 1 -1.761 1.094 -1.055 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 1.957 -0.754 -0.131 0.00 0.00 -0.021 A ATOM 17 C LIG 1 3.249 -0.537 0.378 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.365 -0.519 -0.466 0.00 0.00 +0.013 A ATOM 19 C LIG 1 4.226 -0.746 -1.841 0.00 0.00 +0.055 A ATOM 20 C LIG 1 2.946 -0.988 -2.353 0.00 0.00 +0.013 A ATOM 21 C LIG 1 1.833 -1.006 -1.508 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 5.425 -0.700 -2.755 0.00 0.00 +0.417 C ATOM 23 F LIG 1 5.656 0.549 -3.244 0.00 0.00 -0.166 F ATOM 24 F LIG 1 5.303 -1.512 -3.842 0.00 0.00 -0.166 F ATOM 25 F LIG 1 6.580 -1.079 -2.139 0.00 0.00 -0.166 F ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 1 26 ATOM 26 C LIG 1 -1.664 -1.374 0.199 0.00 0.00 +0.216 C BRANCH 26 27 ATOM 27 C LIG 1 -2.659 -1.031 1.309 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -2.612 -1.737 2.525 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.487 -1.428 3.571 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.421 -0.410 3.414 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -5.497 -0.028 4.701 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -4.489 0.300 2.220 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.613 -0.009 1.175 0.00 0.00 +0.007 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -2.248 -1.705 -1.197 0.00 0.00 +0.332 C ATOM 35 O LIG 1 -1.567 -1.793 -2.216 0.00 0.00 -0.248 OA BRANCH 34 37 ATOM 36 C LIG 1 -4.157 -2.316 -2.412 0.00 0.00 +0.280 C ATOM 37 O LIG 1 -3.578 -2.003 -1.146 0.00 0.00 -0.466 OA ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 6