REMARK Name = BDB004950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.035 0.992 1.038 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.548 0.331 2.159 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.859 -0.157 2.156 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.684 0.005 1.036 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.170 0.652 -0.088 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.858 1.142 -0.086 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.991 -0.525 1.115 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -4.224 -0.958 1.997 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -5.018 -0.364 0.200 0.00 0.00 +0.266 C ATOM 10 O LIG 1 -4.980 0.363 -0.784 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.211 -1.116 0.523 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -6.263 -2.308 1.189 0.00 0.00 -0.272 N ATOM 13 H LIG 1 -5.488 -2.866 1.532 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 -7.505 -2.781 1.377 0.00 0.00 -0.169 NA ATOM 15 C LIG 1 -8.299 -1.902 0.732 0.00 0.00 +0.166 A ATOM 16 C LIG 1 -7.522 -0.853 0.174 0.00 0.00 +0.066 A BRANCH 15 17 ATOM 17 C LIG 1 -9.797 -2.056 0.648 0.00 0.00 +0.436 C ATOM 18 F LIG 1 -10.358 -1.106 -0.151 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -10.396 -1.935 1.863 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -10.172 -3.258 0.137 0.00 0.00 -0.164 F ENDBRANCH 15 17 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 1.380 1.526 1.025 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.167 0.749 0.075 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.099 -0.245 0.274 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 6.575 0.146 -1.844 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.716 0.830 -0.958 0.00 0.00 +0.088 A ATOM 26 C LIG 1 4.366 0.429 -0.922 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.526 1.114 -0.019 0.00 0.00 +0.130 A ATOM 28 N LIG 1 3.968 2.124 0.744 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 5.257 2.437 0.631 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.907 -0.608 -1.774 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.768 -1.265 -2.641 0.00 0.00 +0.002 A ATOM 32 N LIG 1 6.148 1.837 -0.166 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 6.101 -0.891 -2.672 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 8.556 1.466 -1.222 0.00 0.00 -0.325 N ATOM 35 H LIG 1 9.535 1.692 -1.315 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.970 1.997 -0.584 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 8.033 0.461 -1.980 0.00 0.00 +0.244 C ATOM 38 O LIG 1 8.755 -0.161 -2.752 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7