REMARK Name = BDB025733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.048 -1.032 -0.485 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.056 -0.170 0.050 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.282 -0.289 -0.342 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.683 -1.238 -1.301 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.319 -2.054 -1.845 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.016 -2.966 -2.783 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.654 -1.962 -1.448 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.440 -3.862 2.271 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.246 -3.094 0.959 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.488 -3.031 0.136 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.614 -2.404 0.831 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.146 -2.360 -1.149 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.332 -2.267 -2.117 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.475 -0.963 -0.990 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.370 -0.924 -0.005 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.606 -1.707 1.236 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.101 -1.360 -1.700 0.00 0.00 -0.015 A ATOM 18 C LIG 1 2.891 -0.220 -1.944 0.00 0.00 +0.013 A ATOM 19 C LIG 1 4.250 -0.320 -2.290 0.00 0.00 -0.033 A ATOM 20 C LIG 1 4.824 -1.591 -2.416 0.00 0.00 +0.005 A ATOM 21 C LIG 1 4.062 -2.733 -2.186 0.00 0.00 +0.001 A ATOM 22 C LIG 1 2.717 -2.616 -1.829 0.00 0.00 +0.008 A BRANCH 19 23 ATOM 23 C LIG 1 5.074 0.926 -2.540 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 N LIG 1 6.305 0.980 -1.737 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 6.057 1.149 -0.295 0.00 0.00 +0.087 C ATOM 26 C LIG 1 6.318 2.567 0.203 0.00 0.00 +0.052 C ATOM 27 C LIG 1 7.757 2.982 -0.074 0.00 0.00 +0.168 C ATOM 28 F LIG 1 8.524 2.662 1.006 0.00 0.00 -0.245 F ATOM 29 C LIG 1 8.352 2.298 -1.298 0.00 0.00 +0.052 C ATOM 30 C LIG 1 7.257 1.947 -2.297 0.00 0.00 +0.087 C ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.520 0.809 0.958 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.526 0.749 1.100 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.812 1.832 1.536 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.370 2.110 1.388 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.667 2.696 2.397 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.129 2.309 3.724 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -2.867 3.178 4.442 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.220 4.510 3.889 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -3.897 5.302 4.530 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.744 4.776 2.630 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.973 5.691 2.256 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.977 3.903 1.899 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -1.747 0.963 4.255 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.102 0.803 5.557 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.374 -0.030 3.571 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.416 0.725 4.184 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7