REMARK Name = BDB006820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.489 -1.300 1.050 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.581 -0.595 1.893 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.796 -0.202 1.062 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.407 0.633 -0.071 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -3.229 1.623 -0.614 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -3.159 2.006 -1.780 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.393 0.055 -0.948 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.161 -0.415 -0.175 0.00 0.00 +0.037 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.253 2.265 0.230 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -3.910 2.882 1.432 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -2.640 2.861 1.867 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -4.893 3.518 2.188 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -4.497 4.265 3.689 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.216 3.554 1.738 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.555 2.959 0.521 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.573 2.320 -0.238 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 -1.001 -2.688 0.686 0.00 0.00 +0.311 C ATOM 18 O LIG 1 -1.393 -3.525 1.488 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.995 -2.980 -0.623 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 -1.310 -3.906 -0.681 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 0.758 -1.502 1.954 0.00 0.00 +0.073 C BRANCH 21 27 ATOM 22 C LIG 1 3.707 -2.134 -0.174 0.00 0.00 +0.160 A ATOM 23 C LIG 1 3.978 -3.486 0.056 0.00 0.00 +0.163 A ATOM 24 F LIG 1 5.005 -4.088 -0.565 0.00 0.00 -0.202 F ATOM 25 C LIG 1 3.192 -4.221 0.933 0.00 0.00 +0.043 A ATOM 26 C LIG 1 2.130 -3.590 1.570 0.00 0.00 +0.026 A ATOM 27 C LIG 1 1.905 -2.242 1.310 0.00 0.00 +0.045 A ATOM 28 N LIG 1 2.683 -1.526 0.466 0.00 0.00 -0.234 NA BRANCH 22 29 ATOM 29 N LIG 1 4.498 -1.446 -1.122 0.00 0.00 -0.281 N ATOM 30 H LIG 1 5.444 -1.806 -1.118 0.00 0.00 +0.155 HD BRANCH 29 36 ATOM 31 C LIG 1 5.224 2.743 -3.648 0.00 0.00 +0.065 C ATOM 32 C LIG 1 4.696 1.597 -2.878 0.00 0.00 +0.035 A ATOM 33 N LIG 1 3.383 1.500 -2.514 0.00 0.00 -0.280 N ATOM 34 H LIG 1 2.628 2.151 -2.699 0.00 0.00 +0.189 HD ATOM 35 N LIG 1 3.095 0.384 -1.836 0.00 0.00 -0.158 NA ATOM 36 C LIG 1 4.260 -0.258 -1.719 0.00 0.00 +0.146 A ATOM 37 C LIG 1 5.291 0.460 -2.378 0.00 0.00 +0.068 A ENDBRANCH 29 36 ENDBRANCH 22 29 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 7