REMARK Name = BDB026743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.049 0.548 -0.035 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.124 -0.794 0.576 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.129 -1.957 -0.437 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.404 -1.781 -1.066 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.541 -0.509 -1.689 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.930 0.757 -1.022 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.248 1.886 -1.400 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.912 -2.322 -1.490 0.00 0.00 -0.014 A ATOM 9 C LIG 1 -1.665 -1.374 -2.199 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -2.590 -1.776 -3.162 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -3.294 -0.832 -3.804 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -2.779 -3.123 -3.452 0.00 0.00 +0.076 A ATOM 13 CL LIG 1 -3.920 -3.619 -4.640 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -2.029 -4.081 -2.776 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.101 -3.682 -1.808 0.00 0.00 +0.008 A ENDBRANCH 3 8 BRANCH 2 16 ATOM 16 C LIG 1 -1.359 -1.073 1.429 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -1.202 -1.721 2.668 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.310 -2.018 3.467 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -3.587 -1.673 3.035 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -4.950 -2.039 4.018 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.766 -1.033 1.813 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.658 -0.736 1.014 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.429 1.745 0.772 0.00 0.00 +0.185 C BRANCH 23 24 ATOM 24 C LIG 1 0.730 2.312 1.617 0.00 0.00 +0.325 C ATOM 25 O LIG 1 0.759 3.400 2.171 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 1.742 1.440 1.815 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 2.404 1.948 2.329 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -1.106 2.834 -0.085 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 29 C LIG 1 -2.826 4.678 -0.166 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -2.171 3.611 0.697 0.00 0.00 -0.001 C ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 3.032 -0.283 -2.011 0.00 0.00 +0.076 C BRANCH 31 32 ATOM 32 C LIG 1 3.903 -0.052 -0.791 0.00 0.00 -0.044 A ATOM 33 C LIG 1 4.276 -1.123 0.034 0.00 0.00 +0.006 A ATOM 34 C LIG 1 5.066 -0.903 1.163 0.00 0.00 +0.038 A ATOM 35 C LIG 1 5.486 0.387 1.465 0.00 0.00 +0.123 A ATOM 36 F LIG 1 6.236 0.599 2.554 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.133 1.461 0.658 0.00 0.00 +0.038 A ATOM 38 C LIG 1 4.341 1.243 -0.469 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9