REMARK Name = BDB016450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.362 -1.192 -2.759 0.00 0.00 -0.339 N ATOM 2 H LIG 1 -0.449 -0.186 -2.652 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.013 -1.889 -1.726 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -2.145 -1.311 -1.061 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.833 -2.004 -0.052 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -3.877 -1.495 0.617 0.00 0.00 -0.227 NA ATOM 7 C LIG 1 -4.297 -0.265 0.277 0.00 0.00 +0.161 A ATOM 8 N LIG 1 -3.733 0.496 -0.667 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -2.423 -3.286 0.267 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -1.370 -3.901 -0.404 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -2.684 -0.050 -1.317 0.00 0.00 +0.125 A ATOM 12 C LIG 1 -0.686 -3.212 -1.403 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 C LIG 1 -5.431 0.302 1.027 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -6.439 1.097 0.429 0.00 0.00 +0.065 A ATOM 15 C LIG 1 -7.466 1.639 1.235 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -7.522 1.385 2.604 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.553 0.585 3.194 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.525 0.052 2.415 0.00 0.00 +0.012 A BRANCH 14 19 ATOM 19 C LIG 1 -6.467 1.383 -1.058 0.00 0.00 +0.418 C ATOM 20 F LIG 1 -5.596 2.356 -1.443 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -7.693 1.830 -1.474 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -6.222 0.292 -1.837 0.00 0.00 -0.166 F ENDBRANCH 14 19 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.999 -1.519 -3.181 0.00 0.00 +0.137 C BRANCH 23 27 ATOM 24 C LIG 1 3.866 0.481 -0.595 0.00 0.00 -0.018 A ATOM 25 C LIG 1 3.483 -0.848 -0.357 0.00 0.00 +0.009 A ATOM 26 C LIG 1 2.566 -1.497 -1.191 0.00 0.00 +0.006 A ATOM 27 C LIG 1 2.010 -0.834 -2.292 0.00 0.00 -0.030 A ATOM 28 C LIG 1 2.383 0.495 -2.533 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.299 1.141 -1.697 0.00 0.00 +0.009 A BRANCH 24 35 ATOM 30 C LIG 1 7.030 1.241 1.386 0.00 0.00 +0.074 A ATOM 31 C LIG 1 6.682 2.462 1.971 0.00 0.00 +0.053 A ATOM 32 CL LIG 1 7.756 3.321 3.013 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 5.430 3.032 1.724 0.00 0.00 +0.021 A ATOM 34 C LIG 1 4.514 2.388 0.889 0.00 0.00 +0.010 A ATOM 35 C LIG 1 4.828 1.163 0.285 0.00 0.00 -0.017 A ATOM 36 C LIG 1 6.092 0.605 0.546 0.00 0.00 +0.022 A BRANCH 30 38 ATOM 37 F LIG 1 8.525 -0.585 0.979 0.00 0.00 -0.166 F ATOM 38 C LIG 1 8.371 0.605 1.631 0.00 0.00 +0.419 C ATOM 39 F LIG 1 8.597 0.323 2.944 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.413 1.377 1.217 0.00 0.00 -0.166 F ENDBRANCH 30 38 ENDBRANCH 24 35 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 7