REMARK Name = BDB026542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.643 0.603 0.822 0.00 0.00 +0.076 C ATOM 2 C LIG 1 1.131 -0.853 0.633 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.552 -0.994 0.016 0.00 0.00 +0.055 C ATOM 4 C LIG 1 2.520 -2.220 -0.913 0.00 0.00 +0.024 C ATOM 5 N LIG 1 2.975 0.248 -0.635 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 2.992 1.413 0.258 0.00 0.00 +0.086 C ATOM 7 C LIG 1 1.859 1.422 1.289 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.108 1.232 -0.465 0.00 0.00 +0.311 C ATOM 9 O LIG 1 0.040 2.431 -0.695 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.356 0.351 -1.371 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -0.728 0.922 -2.074 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.470 0.703 1.894 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 -3.824 0.028 0.487 0.00 0.00 +0.124 A ATOM 14 N LIG 1 -2.662 0.641 0.816 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 -1.749 -0.029 1.568 0.00 0.00 +0.079 A ATOM 16 C LIG 1 -1.968 -1.323 2.012 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.058 -1.967 2.754 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -3.145 -1.961 1.664 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -4.081 -1.278 0.887 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 20 N LIG 1 -4.684 0.797 -0.287 0.00 0.00 -0.283 N ATOM 21 H LIG 1 -4.201 1.650 -0.549 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -9.508 -0.319 -0.802 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -8.124 0.195 -0.868 0.00 0.00 +0.035 A ATOM 24 N LIG 1 -7.750 1.184 -1.730 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -8.321 1.675 -2.410 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 -6.461 1.533 -1.619 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 -5.968 0.721 -0.680 0.00 0.00 +0.146 A ATOM 28 C LIG 1 -6.983 -0.118 -0.162 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 4.137 0.206 -1.531 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 5.504 0.175 -0.871 0.00 0.00 -0.030 A ATOM 31 C LIG 1 6.274 1.350 -0.798 0.00 0.00 +0.028 A ATOM 32 C LIG 1 7.530 1.342 -0.187 0.00 0.00 +0.078 A ATOM 33 CL LIG 1 8.437 2.805 -0.112 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 8.037 0.166 0.355 0.00 0.00 +0.160 A ATOM 35 F LIG 1 9.245 0.160 0.943 0.00 0.00 -0.202 F ATOM 36 C LIG 1 7.289 -1.006 0.285 0.00 0.00 +0.078 A ATOM 37 CL LIG 1 7.897 -2.475 0.948 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 6.031 -1.004 -0.325 0.00 0.00 +0.028 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8