REMARK Name = BDB025875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.205 -0.992 0.141 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.628 0.282 -0.070 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.760 0.448 -0.015 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.615 -0.637 0.258 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.016 -1.889 0.468 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.773 -2.961 0.746 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.366 -2.073 0.412 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.139 -2.958 -2.143 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.645 -2.056 -1.008 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.300 -2.345 0.304 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.157 -3.739 0.725 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.771 -1.370 1.306 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.400 -1.528 2.695 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.217 -1.355 1.414 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.617 -1.107 0.081 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.088 -2.061 -0.949 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.074 -0.456 0.322 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.684 0.631 0.914 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.021 0.824 0.984 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.819 -0.105 0.436 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.328 -1.201 -0.163 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.984 -1.350 -0.204 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.187 0.060 0.519 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.671 1.378 0.935 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.207 1.386 0.929 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.781 1.105 -0.358 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.948 0.277 -1.185 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.050 -0.691 -0.397 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.544 1.324 -0.335 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.505 0.980 -0.347 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.293 2.659 -0.547 0.00 0.00 +0.251 C ATOM 32 O LIG 1 -0.184 3.184 -0.534 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.478 3.533 -0.812 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -3.797 3.067 -0.782 0.00 0.00 +0.156 A ATOM 35 F LIG 1 -4.055 1.779 -0.504 0.00 0.00 -0.203 F ATOM 36 C LIG 1 -4.866 3.929 -1.036 0.00 0.00 +0.112 A ATOM 37 CL LIG 1 -6.484 3.337 -0.994 0.00 0.00 -0.078 Cl ATOM 38 C LIG 1 -4.617 5.268 -1.322 0.00 0.00 +0.144 A ATOM 39 F LIG 1 -5.625 6.116 -1.569 0.00 0.00 -0.204 F ATOM 40 C LIG 1 -3.314 5.755 -1.356 0.00 0.00 +0.041 A ATOM 41 C LIG 1 -2.247 4.890 -1.101 0.00 0.00 +0.019 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5