REMARK Name = BDB027413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.499 -0.908 -1.292 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.530 -1.782 -1.645 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.254 -1.327 -1.684 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.151 -0.025 -1.376 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.868 0.876 -1.036 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.198 0.418 -0.985 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.504 -2.566 -1.182 0.00 0.00 +0.190 A ATOM 8 C LIG 1 6.282 -1.229 -1.521 0.00 0.00 +0.168 A ATOM 9 F LIG 1 7.319 -0.431 -1.825 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.997 -0.678 -1.560 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.870 -1.456 -1.257 0.00 0.00 +0.006 A ATOM 12 C LIG 1 4.097 -2.804 -0.926 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.387 -3.344 -0.887 0.00 0.00 +0.168 A ATOM 14 F LIG 1 5.502 -4.640 -0.557 0.00 0.00 -0.202 F BRANCH 7 16 ATOM 15 C LIG 1 8.090 -4.302 -0.787 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.813 -2.965 -1.187 0.00 0.00 -0.490 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.493 0.410 -1.419 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -2.406 -0.414 -0.566 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -3.925 -0.170 -0.891 0.00 0.00 +0.075 C ATOM 20 C LIG 1 -4.108 1.218 -1.539 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -3.245 1.411 -2.797 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.972 0.561 -2.803 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 C LIG 1 -4.767 -0.323 0.390 0.00 0.00 +0.064 A ATOM 24 N LIG 1 -5.627 -1.381 0.433 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 -6.364 -1.539 1.552 0.00 0.00 +0.130 A ATOM 26 CL LIG 1 -7.430 -2.884 1.519 0.00 0.00 -0.062 Cl ATOM 27 C LIG 1 -6.295 -0.712 2.657 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -5.412 0.359 2.608 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.642 0.561 1.464 0.00 0.00 +0.025 A ENDBRANCH 19 23 BRANCH 19 30 ATOM 30 N LIG 1 -4.381 -1.163 -1.913 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 -5.370 -0.970 -2.084 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -4.427 -2.067 -1.432 0.00 0.00 +0.119 HD ENDBRANCH 19 30 ENDBRANCH 4 17 BRANCH 5 33 ATOM 33 C LIG 1 0.582 2.318 -0.699 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 0.146 2.472 0.674 0.00 0.00 -0.310 N ATOM 35 C LIG 1 0.945 2.510 1.782 0.00 0.00 +0.166 A ATOM 36 C LIG 1 0.070 2.699 2.841 0.00 0.00 +0.147 A ATOM 37 C LIG 1 0.641 2.760 4.124 0.00 0.00 +0.147 A ATOM 38 N LIG 1 1.982 2.623 4.244 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 2.713 2.457 3.120 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.236 2.787 2.393 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 2.283 2.386 1.843 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -1.145 2.681 1.084 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -0.107 2.938 5.282 0.00 0.00 -0.341 N ATOM 44 H LIG 1 0.377 2.581 6.098 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -1.082 2.689 5.170 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8