REMARK Name = BDB025951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.776 -0.489 -0.418 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.786 0.524 -0.382 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.571 0.206 -0.533 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.997 -1.121 -0.729 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.001 -2.104 -0.769 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.328 -3.394 -0.939 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.357 -1.804 -0.620 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.600 -1.341 3.140 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.236 -1.413 1.653 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.390 -1.794 0.790 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.526 -0.879 0.905 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.888 -1.932 -0.606 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.975 -2.365 -1.599 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.135 -0.683 -1.150 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.123 -0.127 -0.222 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.526 -0.106 1.207 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.425 -1.446 -0.886 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.437 -0.800 -0.207 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.757 -1.067 -0.345 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.125 -2.033 -1.193 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.217 -2.728 -1.896 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 2.908 -2.423 -1.732 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.473 -2.319 -1.370 0.00 0.00 -0.297 N ATOM 24 C LIG 1 6.737 -3.611 -1.987 0.00 0.00 +0.132 C BRANCH 23 25 ATOM 25 C LIG 1 7.490 -1.800 -0.453 0.00 0.00 +0.104 C ATOM 26 C LIG 1 7.302 -2.074 1.033 0.00 0.00 +0.182 C ATOM 27 O LIG 1 8.085 -1.084 1.732 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 8.470 -0.067 0.793 0.00 0.00 +0.162 C ATOM 29 C LIG 1 7.702 -0.301 -0.493 0.00 0.00 +0.053 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.264 1.846 -0.230 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.281 1.882 -0.205 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.540 3.010 -0.180 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.676 3.140 -0.214 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.406 4.220 -0.121 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.135 4.641 1.069 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -2.879 5.764 1.019 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -2.959 6.567 -0.227 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -3.644 7.580 -0.284 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.224 6.096 -1.286 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.259 6.656 -2.131 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.458 4.958 -1.242 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.012 3.826 2.317 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.632 2.625 2.180 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.727 3.577 2.660 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.591 4.430 3.387 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7