REMARK Name = BDB025826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.029 -1.207 -0.374 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.563 0.088 -0.039 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.811 0.373 -0.129 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.754 -0.590 -0.540 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.264 -1.859 -0.863 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.103 -2.833 -1.250 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.092 -2.165 -0.784 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.868 -2.698 2.330 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.297 -2.597 0.907 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.253 -1.962 -0.059 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.511 -2.715 -0.129 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.598 -1.878 -1.405 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.494 -1.214 -2.464 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.264 -1.076 -1.353 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.364 -1.631 -0.334 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.954 -1.814 0.999 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.187 -0.268 -0.623 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.014 -0.693 -1.643 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.332 -0.406 -1.742 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.885 0.344 -0.778 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.170 0.809 0.260 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.855 0.496 0.313 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.221 0.676 -0.866 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.838 1.274 0.320 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.326 1.538 0.046 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.073 0.354 -0.276 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.280 -0.670 -0.898 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.097 -0.131 -1.720 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.506 1.055 0.384 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.457 0.717 0.384 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.294 2.378 0.708 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -0.236 2.992 0.657 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.510 3.130 1.128 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.525 2.529 1.882 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -4.643 3.278 2.257 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -5.885 2.518 3.178 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -4.748 4.619 1.895 0.00 0.00 +0.160 A ATOM 38 F LIG 1 -5.827 5.330 2.257 0.00 0.00 -0.202 F ATOM 39 C LIG 1 -3.728 5.222 1.161 0.00 0.00 +0.078 A ATOM 40 CL LIG 1 -3.838 6.880 0.710 0.00 0.00 -0.081 Cl ATOM 41 C LIG 1 -2.607 4.484 0.780 0.00 0.00 +0.036 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5