REMARK Name = BDB026049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.883 -0.023 0.237 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.319 1.315 0.086 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.369 2.295 -0.203 0.00 0.00 +0.064 A ATOM 4 C LIG 1 0.977 1.951 -0.335 0.00 0.00 +0.133 A ATOM 5 F LIG 1 1.845 2.939 -0.602 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.433 0.631 -0.193 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.470 -0.355 0.093 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.700 1.583 0.194 0.00 0.00 -0.327 N ATOM 9 C LIG 1 -3.371 1.606 -1.131 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -4.430 2.715 -1.042 0.00 0.00 +0.075 C ATOM 11 C LIG 1 -3.827 3.694 -0.050 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -5.026 4.425 0.541 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -6.240 3.594 0.135 0.00 0.00 +0.081 C ATOM 14 N LIG 1 -5.698 2.344 -0.395 0.00 0.00 -0.311 NA ATOM 15 H LIG 1 -6.342 1.921 -1.062 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -3.102 2.786 0.952 0.00 0.00 +0.110 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 2.856 0.284 -0.336 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.687 0.822 -1.298 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.996 0.516 -1.449 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.534 -0.374 -0.603 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.814 -0.956 0.369 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.509 -0.619 0.479 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.859 -0.726 -0.750 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.753 0.164 -1.496 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.963 0.543 -0.626 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.727 -0.583 -0.166 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.943 -1.776 -0.001 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.467 -1.504 0.331 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 31 ATOM 29 O LIG 1 -0.777 -2.994 0.660 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -1.784 -2.305 0.746 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -1.895 -0.952 0.552 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.808 -0.505 0.633 0.00 0.00 +0.155 HD BRANCH 30 33 ATOM 33 C LIG 1 -3.092 -2.943 1.066 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.734 -3.895 0.166 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.915 -4.441 0.518 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.554 -4.093 1.811 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.627 -4.581 2.140 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.870 -3.195 2.591 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.304 -2.964 3.478 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.668 -2.633 2.239 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.072 -4.204 -1.143 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.894 -4.911 -1.968 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.950 -4.947 -1.000 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.742 -3.078 -1.825 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 30 33 ENDBRANCH 1 31 TORSDOF 6