REMARK Name = BDB061137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 0.140 -1.143 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.982 -0.806 -0.205 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.036 -1.400 0.654 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.334 -1.124 0.566 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.804 -0.247 -0.410 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.114 0.373 -1.266 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.326 -1.240 -0.216 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.605 -2.079 -1.420 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.873 -2.942 -1.231 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.775 -3.894 -0.100 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.105 -4.343 0.302 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.021 -3.313 1.031 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.925 -1.770 1.032 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 2.188 0.031 -0.542 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.657 0.890 -1.483 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.977 0.956 -1.375 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 4.362 0.130 -0.351 0.00 0.00 +0.167 A ATOM 18 C LIG 1 3.240 -0.462 0.189 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 5.744 -0.050 0.065 0.00 0.00 +0.266 C ATOM 20 N LIG 1 6.645 0.663 -0.698 0.00 0.00 -0.307 N ATOM 21 H LIG 1 6.253 1.307 -1.378 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 6.061 -0.762 1.011 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 8.059 0.736 -0.367 0.00 0.00 +0.078 C ATOM 24 C LIG 1 8.309 1.723 0.781 0.00 0.00 +0.050 C ATOM 25 C LIG 1 9.693 2.355 0.698 0.00 0.00 +0.161 C ATOM 26 O LIG 1 10.620 1.433 0.137 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 10.370 1.167 -1.244 0.00 0.00 +0.161 C ATOM 28 C LIG 1 8.884 1.118 -1.590 0.00 0.00 +0.050 C ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 30 ATOM 29 C LIG 1 -3.563 1.432 -1.881 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -2.301 0.897 -2.022 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.870 1.212 -2.883 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -4.095 1.955 -2.860 0.00 0.00 -0.270 OA BRANCH 29 37 ATOM 33 C LIG 1 -7.608 1.166 1.162 0.00 0.00 +0.048 C ATOM 34 C LIG 1 -6.165 1.487 0.894 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.564 1.256 -0.359 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.515 0.548 -1.628 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.209 1.576 -0.557 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -3.462 2.159 0.482 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -4.022 2.340 1.744 0.00 0.00 +0.061 A ATOM 40 C LIG 1 -5.380 2.036 1.916 0.00 0.00 +0.148 A ATOM 41 F LIG 1 -5.934 2.265 3.120 0.00 0.00 -0.203 F BRANCH 39 42 ATOM 42 N LIG 1 -3.303 3.015 2.742 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -2.299 2.874 2.712 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -3.698 2.888 3.672 0.00 0.00 +0.142 HD ENDBRANCH 39 42 ENDBRANCH 29 37 ENDBRANCH 1 30 TORSDOF 7