REMARK Name = BDB029023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.543 0.841 -1.891 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.738 1.638 -0.797 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.858 1.194 -0.135 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.244 1.874 1.080 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.403 2.951 1.412 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.261 3.281 0.646 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -3.732 3.677 2.631 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.211 1.528 1.750 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.372 0.077 -0.851 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.920 2.650 -0.449 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.536 -0.108 -1.942 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.519 -0.775 -0.592 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.387 -2.171 -0.630 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.484 -3.017 -0.382 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.728 -2.443 -0.090 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.859 -1.047 -0.054 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.391 -0.329 0.296 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.767 -0.217 -0.305 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.223 -4.486 -0.454 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.122 -4.927 -0.763 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.251 -5.333 -0.168 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.175 -4.978 0.060 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.098 -6.329 -0.232 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.828 -3.230 0.160 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.575 -2.627 0.349 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -1.387 4.455 1.131 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -0.230 4.596 0.429 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.026 4.321 2.438 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -2.042 5.645 1.036 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -1.431 0.947 -2.825 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 -0.099 -0.380 -1.241 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -1.007 -0.694 -0.907 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.075 0.580 -2.237 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.945 1.082 -2.708 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 3.362 -1.222 -0.064 0.00 0.00 +0.123 A ATOM 36 N LIG 1 3.079 -2.065 0.955 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 1.783 -2.330 1.236 0.00 0.00 +0.134 A ATOM 38 C LIG 1 0.719 -1.792 0.539 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 -0.896 -2.185 1.001 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 0.994 -0.929 -0.523 0.00 0.00 +0.057 A ATOM 41 C LIG 1 2.332 -0.659 -0.824 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 4.833 1.319 0.674 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.091 0.466 -0.572 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.702 -0.952 -0.364 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.674 -1.772 0.382 0.00 0.00 +0.122 C ATOM 46 C LIG 1 7.086 -1.644 -0.232 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.593 -0.263 -0.375 0.00 0.00 -0.291 NA ATOM 48 C LIG 1 6.572 0.554 -1.065 0.00 0.00 +0.107 C BRANCH 47 49 ATOM 49 C LIG 1 8.084 0.284 0.912 0.00 0.00 +0.198 C BRANCH 49 50 ATOM 50 C LIG 1 8.688 1.704 0.940 0.00 0.00 +0.402 C ATOM 51 F LIG 1 9.259 1.942 2.146 0.00 0.00 -0.169 F ATOM 52 F LIG 1 7.744 2.654 0.756 0.00 0.00 -0.169 F ATOM 53 F LIG 1 9.642 1.873 0.000 0.00 0.00 -0.169 F ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 10