REMARK Name = BDB005285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.468 0.248 0.326 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.284 1.097 -0.608 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -1.501 1.652 -1.661 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.835 2.359 -2.597 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.153 1.233 -1.369 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.080 1.419 -1.888 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.903 0.818 -1.034 0.00 0.00 +0.149 A ATOM 8 N LIG 1 1.186 0.176 -0.010 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.123 0.464 -0.250 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.680 1.338 -0.417 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.471 1.927 -1.418 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.839 2.153 -1.223 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.770 2.867 -2.484 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.438 1.798 -0.022 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.746 2.005 0.187 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.683 1.219 0.987 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.315 0.992 0.789 0.00 0.00 +0.026 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -2.722 -3.886 0.314 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -2.432 -3.265 -0.897 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.025 -1.930 -0.897 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -1.906 -1.211 0.310 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -2.208 -1.868 1.518 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.616 -3.204 1.522 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -3.460 -6.337 0.328 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -3.124 -5.214 0.318 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 3.351 0.817 -1.196 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.251 1.364 -0.301 0.00 0.00 +0.230 A ATOM 28 N LIG 1 5.590 1.347 -0.472 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 6.038 0.779 -1.593 0.00 0.00 +0.216 A ATOM 30 N LIG 1 5.265 0.262 -2.549 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 3.932 0.302 -2.333 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 7.401 0.757 -1.799 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.591 0.691 -2.790 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.840 1.515 -1.296 0.00 0.00 +0.145 HD ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 3.738 1.942 0.850 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.721 2.609 1.636 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 1.757 -0.649 1.050 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.260 -0.264 2.443 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.591 -2.142 0.770 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 7