REMARK Name = BDB041129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.427 1.338 1.083 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.161 2.155 1.237 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.982 1.514 0.536 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -2.693 1.156 0.363 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 -1.777 1.735 1.160 0.00 0.00 +0.165 A ATOM 6 C LIG 1 -2.140 2.663 2.130 0.00 0.00 +0.175 A ATOM 7 C LIG 1 -3.478 2.974 2.218 0.00 0.00 +0.162 A ATOM 8 N LIG 1 -4.418 2.423 1.431 0.00 0.00 -0.232 NA BRANCH 3 10 ATOM 9 C LIG 1 -5.115 -0.477 -0.597 0.00 0.00 -0.034 A ATOM 10 C LIG 1 -4.987 0.919 -0.362 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -5.870 1.792 -1.039 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.827 1.323 -1.939 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.924 -0.037 -2.189 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.079 -0.926 -1.527 0.00 0.00 +0.004 A BRANCH 9 16 ATOM 15 C LIG 1 -5.084 -2.612 0.794 0.00 0.00 +0.012 C ATOM 16 C LIG 1 -4.251 -1.508 0.127 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -3.218 -2.115 -0.826 0.00 0.00 +0.012 C ENDBRANCH 9 16 ENDBRANCH 3 10 BRANCH 6 18 ATOM 18 O LIG 1 -1.195 3.248 2.925 0.00 0.00 -0.502 OA ATOM 19 H LIG 1 -1.635 3.770 3.616 0.00 0.00 +0.292 HD ENDBRANCH 6 18 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 -0.077 0.610 -0.125 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.417 0.374 -0.145 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.016 -0.454 0.816 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.397 -0.669 0.810 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.206 -0.071 -0.164 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.610 0.775 -1.108 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.229 0.993 -1.103 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.656 -0.275 -0.198 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.300 -1.494 -0.166 0.00 0.00 -0.333 N ATOM 29 C LIG 1 5.689 -2.802 -0.165 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.649 -1.268 -0.208 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.801 0.103 -0.304 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.547 0.695 -0.315 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.068 0.903 -0.396 0.00 0.00 +0.436 C ATOM 34 F LIG 1 10.170 0.102 -0.425 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.120 1.666 -1.520 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.232 1.739 0.663 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8