REMARK Name = BDB040016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.237 -0.721 0.422 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.904 -1.455 0.766 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.088 -2.310 1.613 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.983 -1.014 -0.127 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.297 -1.444 -0.172 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.146 -0.861 -1.122 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.640 0.137 -1.991 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.299 0.564 -1.931 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.483 -0.036 -0.977 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.041 0.203 -0.669 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.889 -0.057 1.151 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.587 -0.008 0.590 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.523 -0.823 1.024 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.782 -1.726 2.055 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.051 -1.814 2.627 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.083 -0.992 2.180 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.076 0.904 0.630 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.996 1.557 1.700 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.859 2.858 1.074 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.684 2.388 0.368 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.816 0.273 -0.564 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.394 1.264 -1.309 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -8.925 0.497 -0.888 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -8.197 -0.610 -0.325 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.839 -0.742 -0.169 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.602 -1.913 0.390 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.802 -2.539 0.616 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.750 -1.747 0.177 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.766 1.631 -2.847 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.663 2.073 -3.767 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.680 1.207 -3.552 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.350 2.733 -2.162 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.599 -1.285 -1.216 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.506 -0.176 -0.899 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 6.611 0.020 0.575 0.00 0.00 +0.121 C ATOM 36 C LIG 1 8.124 0.039 0.417 0.00 0.00 +0.097 C ATOM 37 O LIG 1 9.002 -0.494 1.417 0.00 0.00 -0.371 OA ATOM 38 C LIG 1 9.678 0.790 1.500 0.00 0.00 +0.163 C ATOM 39 C LIG 1 8.792 1.392 0.403 0.00 0.00 +0.065 C ATOM 40 C LIG 1 7.919 -0.644 -0.927 0.00 0.00 +0.121 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7