REMARK Name = BDB047459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.447 -0.211 -0.153 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.692 -1.359 -0.411 0.00 0.00 +0.151 A ATOM 3 C LIG 1 0.661 -1.021 -0.393 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.596 -2.066 -0.544 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.120 -3.363 -0.719 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -0.246 -3.562 -0.728 0.00 0.00 +0.132 A ATOM 7 CL LIG 1 -0.888 -5.141 -0.948 0.00 0.00 -0.062 Cl ATOM 8 C LIG 1 0.717 0.381 -0.205 0.00 0.00 +0.170 A ATOM 9 N LIG 1 -1.185 -2.610 -0.576 0.00 0.00 -0.217 NA ATOM 10 C LIG 1 -0.572 0.874 -0.093 0.00 0.00 +0.176 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -5.697 -0.065 0.374 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -4.846 0.824 1.045 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.454 0.774 0.881 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -2.869 -0.169 0.030 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -3.701 -1.074 -0.633 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -5.090 -1.018 -0.464 0.00 0.00 +0.006 A BRANCH 11 18 ATOM 17 C LIG 1 -7.888 0.199 -0.841 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -7.227 -0.037 0.534 0.00 0.00 -0.013 C ATOM 19 C LIG 1 -7.735 1.073 1.482 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -7.713 -1.386 1.107 0.00 0.00 +0.015 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 10 21 ATOM 21 C LIG 1 -0.914 2.265 0.039 0.00 0.00 +0.358 C ATOM 22 O LIG 1 -0.462 3.030 0.876 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 -1.790 2.673 -0.911 0.00 0.00 -0.476 OA ATOM 24 H LIG 1 -2.062 1.980 -1.541 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 10 21 BRANCH 8 25 ATOM 25 O LIG 1 1.786 1.211 -0.129 0.00 0.00 -0.453 OA BRANCH 25 26 ATOM 26 C LIG 1 2.973 0.912 -0.747 0.00 0.00 +0.129 A ATOM 27 C LIG 1 4.129 0.925 0.037 0.00 0.00 +0.056 A ATOM 28 C LIG 1 5.378 0.651 -0.537 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.437 0.391 -1.915 0.00 0.00 +0.010 A ATOM 30 C LIG 1 4.281 0.408 -2.702 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.046 0.678 -2.119 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 6.603 0.643 0.270 0.00 0.00 +0.047 A ATOM 33 N LIG 1 6.625 0.322 1.611 0.00 0.00 -0.360 N ATOM 34 H LIG 1 5.814 0.059 2.155 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 7.903 0.388 2.096 0.00 0.00 +0.095 A ATOM 36 C LIG 1 8.750 0.756 1.066 0.00 0.00 +0.073 A ATOM 37 C LIG 1 7.916 0.913 -0.082 0.00 0.00 +0.040 A BRANCH 36 38 ATOM 38 C LIG 1 10.229 0.960 1.126 0.00 0.00 +0.419 C ATOM 39 F LIG 1 10.547 2.210 1.548 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.818 0.790 -0.086 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.830 0.090 1.979 0.00 0.00 -0.166 F ENDBRANCH 36 38 ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8