REMARK Name = BDB039975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.917 1.080 -1.518 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.742 0.777 -2.889 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.464 0.602 -3.458 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.366 0.750 -2.617 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.093 0.649 -2.921 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.732 0.912 -1.638 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.782 1.165 -0.643 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.906 1.443 0.534 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.540 1.054 -1.273 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.788 1.223 -0.699 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.146 0.952 -1.491 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.758 1.219 -0.255 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.161 1.307 -0.083 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -5.944 1.089 -1.231 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.368 0.800 -2.466 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.982 0.733 -2.592 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.830 1.635 1.342 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.107 2.618 2.301 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.343 3.346 2.533 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.918 2.741 1.350 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.345 0.375 2.049 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.308 -0.189 1.255 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -5.269 -0.605 2.375 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -5.049 -1.803 1.744 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -5.782 -2.385 0.654 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -3.974 -2.364 2.362 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -3.551 -1.572 3.317 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.371 -0.472 3.333 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.284 0.268 -4.912 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.450 0.190 -5.607 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.657 -0.928 -5.088 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.516 1.184 -5.560 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.308 1.266 -0.940 0.00 0.00 +0.119 C BRANCH 33 39 ATOM 34 C LIG 1 5.211 -1.611 1.459 0.00 0.00 +0.070 C ATOM 35 N LIG 1 6.240 -2.220 0.584 0.00 0.00 -0.311 NA ATOM 36 H LIG 1 6.481 -3.148 0.929 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 5.782 -2.289 -0.803 0.00 0.00 +0.096 C ATOM 38 C LIG 1 5.404 -0.906 -1.396 0.00 0.00 +0.100 C ATOM 39 N LIG 1 4.957 0.075 -0.403 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 4.295 -0.560 0.737 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 6.840 0.134 2.450 0.00 0.00 +0.009 C ATOM 42 C LIG 1 5.877 -1.024 2.737 0.00 0.00 +0.001 C ATOM 43 C LIG 1 6.598 -2.106 3.552 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8