REMARK Name = BDB026248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 0.381 0.255 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.921 0.371 0.021 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.608 1.557 -0.261 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.930 2.785 -0.312 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.451 2.779 -0.084 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.156 3.919 -0.169 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.148 1.603 0.198 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.316 -1.059 2.626 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.524 -0.693 1.358 0.00 0.00 +0.071 C ATOM 10 N LIG 1 4.019 -1.430 0.155 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.411 -1.075 -0.150 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.121 -1.153 -1.009 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.532 -1.932 -2.269 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.643 -1.518 -0.701 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.122 -0.846 0.506 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.018 -0.946 1.670 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.653 4.027 -0.605 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -1.705 5.058 0.373 0.00 0.00 +0.086 A ATOM 19 C LIG 1 -2.399 6.235 0.072 0.00 0.00 +0.040 A ATOM 20 S LIG 1 -2.302 7.314 1.415 0.00 0.00 -0.075 S ATOM 21 C LIG 1 -1.384 6.156 2.270 0.00 0.00 +0.157 A ATOM 22 C LIG 1 -3.049 6.429 -1.158 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -3.000 5.404 -2.102 0.00 0.00 +0.002 A ATOM 24 N LIG 1 -1.139 5.028 1.647 0.00 0.00 -0.247 NA ATOM 25 C LIG 1 -2.316 4.223 -1.832 0.00 0.00 +0.011 A ENDBRANCH 4 17 BRANCH 2 26 ATOM 26 N LIG 1 -1.547 -0.890 0.129 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.886 -1.617 0.398 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.872 -1.200 -0.037 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -3.791 -0.453 -0.345 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.153 -2.636 0.239 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -2.832 -3.715 -0.687 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -3.139 -4.984 -0.348 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -3.794 -5.284 0.950 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -4.066 -6.433 1.271 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -4.066 -4.199 1.745 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -4.528 -4.401 2.625 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -3.763 -2.904 1.405 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -2.192 -3.374 -1.995 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -2.880 -2.435 -2.687 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.086 -4.455 -2.813 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.929 -2.907 -1.823 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 5