REMARK Name = BDB026249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.470 0.559 0.295 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.212 -0.816 0.056 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.231 -1.670 -0.383 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.539 -1.194 -0.585 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.775 0.165 -0.335 0.00 0.00 +0.133 A ATOM 6 F LIG 1 4.004 0.680 -0.506 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.767 1.029 0.096 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -1.589 4.054 -1.858 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.747 3.467 -0.713 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -0.742 4.342 0.499 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -0.202 5.672 0.193 0.00 0.00 +0.105 C ATOM 12 C LIG 1 0.033 3.683 1.595 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -0.059 4.465 2.917 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -0.427 2.224 1.893 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -0.599 1.377 0.701 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.308 2.051 -0.406 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.611 -2.099 -1.041 0.00 0.00 -0.013 A ATOM 18 C LIG 1 3.832 -3.334 -0.400 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.854 -4.207 -0.832 0.00 0.00 +0.079 A ATOM 20 C LIG 1 5.648 -3.826 -1.915 0.00 0.00 +0.039 A ATOM 21 S LIG 1 6.803 -5.066 -2.228 0.00 0.00 -0.075 S ATOM 22 C LIG 1 6.164 -5.976 -0.927 0.00 0.00 +0.157 A ATOM 23 C LIG 1 5.456 -2.606 -2.578 0.00 0.00 +0.018 A ATOM 24 N LIG 1 5.161 -5.438 -0.273 0.00 0.00 -0.247 NA ATOM 25 C LIG 1 4.435 -1.760 -2.125 0.00 0.00 +0.010 A ENDBRANCH 4 17 BRANCH 2 26 ATOM 26 N LIG 1 -1.110 -1.240 0.315 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.691 -0.475 0.656 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.631 -2.505 0.226 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -1.060 -3.533 -0.110 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.058 -2.561 0.654 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -4.164 -2.035 -0.139 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -5.421 -2.147 0.335 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -5.684 -2.793 1.645 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -6.820 -2.885 2.089 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -4.579 -3.267 2.307 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -4.758 -3.723 3.195 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -3.296 -3.164 1.829 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -3.868 -1.417 -1.469 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -5.000 -1.125 -2.164 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.199 -0.244 -1.331 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.123 -2.218 -2.265 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 5