REMARK Name = BDB030925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.937 0.490 -0.368 0.00 0.00 +0.050 A ATOM 2 C LIG 1 4.138 -0.682 -1.145 0.00 0.00 +0.100 A ATOM 3 C LIG 1 3.150 -1.695 -1.048 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.018 -1.591 -0.242 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.264 -2.798 -0.388 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.932 -3.582 -1.307 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.844 -0.419 0.512 0.00 0.00 +0.012 A ATOM 8 N LIG 1 3.071 -2.922 -1.680 0.00 0.00 -0.360 N ATOM 9 H LIG 1 3.745 -3.267 -2.353 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.801 0.602 0.440 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.009 -3.161 0.220 0.00 0.00 +0.096 A ATOM 12 C LIG 1 -0.218 -4.338 0.911 0.00 0.00 +0.085 A ATOM 13 CL LIG 1 0.966 -5.543 1.216 0.00 0.00 -0.080 Cl ATOM 14 C LIG 1 -1.494 -4.496 1.399 0.00 0.00 +0.136 A ATOM 15 N LIG 1 -2.484 -3.591 1.239 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 -2.179 -2.470 0.576 0.00 0.00 +0.216 A ATOM 17 N LIG 1 -0.976 -2.225 0.051 0.00 0.00 -0.213 NA BRANCH 16 18 ATOM 18 N LIG 1 -3.209 -1.552 0.457 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -4.061 -2.078 0.618 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.185 -0.693 -0.735 0.00 0.00 +0.087 C ATOM 21 C LIG 1 -2.349 0.581 -0.459 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -2.925 1.390 0.631 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -2.873 0.799 1.465 0.00 0.00 +0.123 HD ATOM 24 C LIG 1 -4.335 1.764 0.397 0.00 0.00 +0.014 C ATOM 25 C LIG 1 -5.186 1.301 1.595 0.00 0.00 +0.027 C ATOM 26 C LIG 1 -4.383 3.301 0.336 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.912 1.193 -0.919 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -4.634 -0.301 -1.102 0.00 0.00 +0.025 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 5 11 BRANCH 1 30 ATOM 29 C LIG 1 4.934 2.712 0.249 0.00 0.00 +0.404 C ATOM 30 N LIG 1 4.889 1.532 -0.441 0.00 0.00 -0.251 N ATOM 31 H LIG 1 5.655 1.456 -1.101 0.00 0.00 +0.158 HD ATOM 32 O LIG 1 4.173 3.116 1.114 0.00 0.00 -0.226 OA BRANCH 29 34 ATOM 33 C LIG 1 6.201 4.670 0.450 0.00 0.00 +0.282 C ATOM 34 O LIG 1 6.021 3.405 -0.188 0.00 0.00 -0.453 OA ENDBRANCH 29 34 ENDBRANCH 1 30 BRANCH 2 35 ATOM 35 C LIG 1 5.371 -0.882 -1.983 0.00 0.00 +0.421 C ATOM 36 F LIG 1 5.844 0.266 -2.548 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.183 -1.751 -3.020 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.409 -1.393 -1.265 0.00 0.00 -0.166 F ENDBRANCH 2 35 TORSDOF 6