REMARK Name = BDB007417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.038 0.154 0.218 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -0.845 -1.127 1.095 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.599 -2.312 0.505 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.514 -2.794 1.444 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.337 -3.875 1.205 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.230 -4.493 -0.042 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.319 -4.017 -1.000 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.223 -4.610 -2.199 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.234 -5.847 -0.396 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.453 -2.033 2.596 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.011 -2.170 3.427 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.497 -2.920 -0.737 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.508 -1.020 2.496 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.268 -0.212 3.377 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.699 -1.287 1.257 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.244 -0.299 0.210 0.00 0.00 +0.152 C ATOM 17 N LIG 1 0.279 0.855 0.196 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 0.476 1.764 1.336 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.221 -2.719 1.235 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.002 -3.527 2.367 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.426 -4.856 2.391 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.120 -5.825 3.780 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.086 -5.405 1.297 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.328 -4.614 0.176 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.902 -3.282 0.145 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.697 0.152 0.417 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.112 1.056 -0.546 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.365 1.538 -1.039 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.423 -0.266 1.312 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.411 1.696 -0.476 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.532 0.765 -0.937 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.902 1.430 -0.789 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.965 2.563 -1.662 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.152 2.189 -2.547 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 8.047 0.477 -1.152 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 7.963 0.149 -2.541 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.697 -0.463 -2.727 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.321 0.977 0.502 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -2.881 1.897 -0.640 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -3.407 1.020 -1.793 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -1.808 2.848 -1.198 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -4.040 2.734 0.001 0.00 0.00 +0.009 C BRANCH 42 44 ATOM 43 C LIG 1 -5.242 4.939 -0.263 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -4.897 3.610 -0.944 0.00 0.00 -0.017 C ATOM 45 C LIG 1 -6.200 2.907 -1.340 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12