REMARK Name = BDB025712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.728 0.495 0.316 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.681 0.488 0.447 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.352 1.600 0.964 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.646 2.752 1.359 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.750 2.738 1.216 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.473 3.813 1.567 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.433 1.635 0.704 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 2.103 -3.623 -0.316 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.049 -2.477 0.064 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.813 -2.091 -1.153 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.253 -2.234 -0.924 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.457 -0.730 -1.639 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.914 -0.532 -3.091 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.927 -0.447 -1.570 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.359 -0.654 -0.214 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.274 -1.313 0.741 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.358 3.926 1.898 0.00 0.00 -0.012 A ATOM 18 C LIG 1 -0.947 4.541 3.093 0.00 0.00 +0.031 A ATOM 19 C LIG 1 -1.619 5.660 3.612 0.00 0.00 +0.095 A ATOM 20 C LIG 1 -2.725 6.184 2.936 0.00 0.00 +0.152 A ATOM 21 C LIG 1 -3.147 5.580 1.746 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 -4.505 6.184 0.864 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 -2.472 4.466 1.236 0.00 0.00 +0.032 A BRANCH 19 24 ATOM 24 C LIG 1 -1.147 6.238 4.834 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -0.799 6.736 5.822 0.00 0.00 -0.191 NA ENDBRANCH 19 24 BRANCH 20 26 ATOM 26 O LIG 1 -3.421 7.274 3.393 0.00 0.00 -0.504 OA ATOM 27 H LIG 1 -3.054 7.623 4.224 0.00 0.00 +0.292 HD ENDBRANCH 20 26 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.318 -0.696 0.020 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -0.647 -1.373 -0.344 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.653 -1.004 0.052 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -3.566 -0.326 0.502 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.934 -2.360 -0.498 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.809 -2.705 -1.910 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.089 -3.963 -2.305 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -3.522 -4.988 -1.323 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -3.764 -6.136 -1.670 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.630 -4.559 -0.024 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.945 -5.253 0.645 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.351 -3.279 0.387 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.409 -1.640 -2.883 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.161 -0.520 -2.769 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.113 -1.276 -2.716 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.523 -2.052 -4.173 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7