REMARK Name = BDB029178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.336 3.659 -0.396 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.439 2.638 -0.893 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.794 1.301 -0.682 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.825 0.946 -0.118 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.822 0.370 -1.215 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.726 -1.046 -1.237 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.561 -1.351 -1.922 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -0.959 -0.173 -2.296 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.717 0.879 -1.862 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.388 2.179 -2.049 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.272 2.997 -1.556 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.590 -2.056 -0.656 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.131 -3.084 -1.430 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.869 -3.170 -2.745 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.962 -4.032 -0.845 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.486 -5.021 -1.588 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.267 -3.982 0.517 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -4.732 -2.964 1.316 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -3.895 -2.005 0.714 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -4.981 -2.822 2.782 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.416 -1.964 3.450 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.858 -3.684 3.366 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.304 -4.425 2.834 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.023 -3.612 4.361 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.092 -4.954 1.032 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.337 -5.550 0.295 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 0.279 -0.058 -3.045 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 1.475 0.126 -2.131 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.526 1.368 -1.515 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.702 1.967 -1.631 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 2.300 -0.776 -2.002 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.521 1.856 -0.624 0.00 0.00 +0.060 A ATOM 33 C LIG 1 2.333 3.093 -0.007 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 0.936 4.064 -0.301 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 3.317 3.541 0.860 0.00 0.00 +0.235 A ATOM 36 F LIG 1 3.159 4.725 1.477 0.00 0.00 -0.182 F ATOM 37 N LIG 1 4.449 2.866 1.143 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 4.645 1.671 0.553 0.00 0.00 +0.126 A ATOM 39 C LIG 1 3.697 1.156 -0.337 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.809 1.003 0.831 0.00 0.00 -0.315 N ATOM 41 C LIG 1 6.765 1.546 1.788 0.00 0.00 +0.106 C ATOM 42 C LIG 1 7.905 0.533 1.751 0.00 0.00 +0.020 C ATOM 43 C LIG 1 7.180 -0.783 1.524 0.00 0.00 +0.020 C ATOM 44 C LIG 1 6.048 -0.410 0.567 0.00 0.00 +0.106 C ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7