REMARK Name = BDB023590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.606 -0.011 0.868 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.624 0.923 1.250 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.303 0.689 0.896 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.133 1.521 1.158 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.939 0.937 0.505 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.604 -0.393 -0.028 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.160 2.526 1.841 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.890 -0.430 0.189 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.845 -1.342 -0.203 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.509 -2.423 -0.917 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.190 -1.143 0.130 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.069 -0.456 -1.493 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.295 0.092 -2.537 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.744 0.065 -3.861 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.982 -0.495 -4.163 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.533 -0.524 -5.792 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.778 -1.021 -3.152 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.328 -0.993 -1.829 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 5.069 0.244 1.235 0.00 0.00 +0.088 C ATOM 20 C LIG 1 5.984 -0.985 1.131 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 21 C LIG 1 5.737 1.250 -1.060 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.656 1.439 0.449 0.00 0.00 +0.036 C ENDBRANCH 19 22 BRANCH 19 23 ATOM 23 O LIG 1 5.105 0.620 2.623 0.00 0.00 -0.384 OA ATOM 24 H LIG 1 4.514 0.019 3.109 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.273 -1.309 0.835 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.994 -2.693 0.673 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -2.209 -3.511 1.073 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -2.980 -4.242 -0.015 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.098 -5.019 0.912 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -2.989 -2.987 2.256 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -3.987 -2.085 1.791 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -4.397 -1.696 2.582 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -2.305 1.281 0.880 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -2.737 2.677 0.475 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -3.502 3.366 1.363 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -3.909 4.610 1.011 0.00 0.00 +0.130 A ATOM 37 C LIG 1 -3.616 5.202 -0.207 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -2.861 4.473 -1.122 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -2.420 3.195 -0.781 0.00 0.00 +0.026 A BRANCH 37 40 ATOM 40 C LIG 1 -4.085 6.516 -0.507 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -4.471 7.582 -0.755 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12