REMARK Name = BDB022498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.221 1.588 -0.050 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.893 0.390 0.625 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.397 0.186 1.120 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.392 1.165 0.953 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.057 2.351 0.278 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.234 2.563 -0.214 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.252 3.083 -2.123 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.073 2.395 -1.611 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.898 2.595 -2.471 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.661 1.788 -1.994 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.546 1.749 -0.517 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.278 2.827 0.171 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.782 2.778 -0.211 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.755 0.953 1.466 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.000 0.697 2.822 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.984 0.660 3.699 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.290 0.494 3.307 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.376 0.539 2.434 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.174 0.782 1.069 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.864 0.998 0.602 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 6.354 0.845 0.119 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.167 0.043 -1.098 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.182 0.400 -2.113 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.382 -0.724 -3.139 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.911 -1.918 -2.547 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.516 -2.090 -1.179 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.177 -1.415 -0.841 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -1.952 -0.533 0.751 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.808 -0.171 0.332 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.935 -1.781 1.314 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.980 -2.378 1.793 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.267 -2.449 1.245 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -4.441 -2.000 1.975 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.593 -2.682 1.837 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.686 -3.878 0.958 0.00 0.00 +0.252 A ATOM 36 O LIG 1 -6.764 -4.455 0.855 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.509 -4.252 0.317 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -4.507 -5.426 -0.543 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.329 -3.543 0.470 0.00 0.00 +0.102 A BRANCH 33 40 ATOM 40 C LIG 1 -4.326 -0.821 2.891 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.279 -0.921 3.744 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.434 -0.662 3.664 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.181 0.338 2.201 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7