REMARK Name = BDB052807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.166 3.257 1.266 0.00 0.00 +0.125 C ATOM 2 C LIG 1 0.291 3.799 1.281 0.00 0.00 +0.106 C ATOM 3 C LIG 1 0.277 5.326 1.003 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.066 5.987 1.323 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -1.683 5.414 2.513 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.996 5.465 3.273 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.021 3.998 2.311 0.00 0.00 +0.096 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.264 3.153 0.298 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.640 3.192 0.538 0.00 0.00 +0.121 A ATOM 10 N LIG 1 3.585 2.666 -0.276 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.148 2.061 -1.396 0.00 0.00 +0.215 A ATOM 12 C LIG 1 1.813 1.980 -1.748 0.00 0.00 +0.067 A ATOM 13 C LIG 1 0.863 2.541 -0.895 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 O LIG 1 4.041 1.456 -2.256 0.00 0.00 -0.468 OA BRANCH 14 15 ATOM 15 C LIG 1 5.413 1.555 -1.860 0.00 0.00 +0.306 C BRANCH 15 16 ATOM 16 C LIG 1 5.830 0.474 -0.910 0.00 0.00 +0.160 C ATOM 17 O LIG 1 7.133 0.536 -0.444 0.00 0.00 -0.407 OA ATOM 18 N LIG 1 7.293 -0.600 0.482 0.00 0.00 -0.144 NA ATOM 19 H LIG 1 7.377 -0.092 1.362 0.00 0.00 +0.168 HD ATOM 20 C LIG 1 5.998 -1.318 0.492 0.00 0.00 +0.153 C ATOM 21 C LIG 1 5.135 -0.553 -0.432 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 C LIG 1 6.202 -2.785 0.176 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.439 -3.728 1.196 0.00 0.00 +0.084 A ATOM 24 CL LIG 1 6.485 -3.279 2.870 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.661 -5.077 0.885 0.00 0.00 +0.142 A ATOM 26 F LIG 1 6.880 -5.975 1.857 0.00 0.00 -0.204 F ATOM 27 C LIG 1 6.665 -5.521 -0.431 0.00 0.00 +0.042 A ATOM 28 C LIG 1 6.454 -4.604 -1.453 0.00 0.00 +0.041 A ATOM 29 C LIG 1 6.233 -3.260 -1.148 0.00 0.00 +0.130 A ATOM 30 F LIG 1 6.051 -2.427 -2.183 0.00 0.00 -0.205 F ENDBRANCH 20 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 32 ATOM 31 N LIG 1 -2.319 1.009 1.128 0.00 0.00 -0.294 N ATOM 32 C LIG 1 -1.219 1.758 1.574 0.00 0.00 +0.223 C ATOM 33 O LIG 1 -0.316 1.253 2.253 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -3.536 1.609 0.617 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -4.311 1.047 -0.552 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -3.596 2.346 -0.699 0.00 0.00 +0.024 C ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 -2.423 -0.366 1.652 0.00 0.00 +0.144 C BRANCH 37 40 ATOM 38 C LIG 1 -4.174 -3.130 -0.322 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.896 -2.121 0.613 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -2.663 -1.440 0.615 0.00 0.00 -0.012 A ATOM 41 C LIG 1 -1.699 -1.807 -0.336 0.00 0.00 +0.046 A ATOM 42 CL LIG 1 -0.144 -1.062 -0.406 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -1.971 -2.811 -1.271 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -3.202 -3.466 -1.267 0.00 0.00 +0.005 A BRANCH 38 45 ATOM 45 C LIG 1 -5.519 -3.812 -0.329 0.00 0.00 +0.063 C BRANCH 45 46 ATOM 46 C LIG 1 -6.512 -3.102 -1.252 0.00 0.00 +0.164 C BRANCH 46 48 ATOM 47 C LIG 1 -8.018 -4.851 -1.831 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -7.830 -3.635 -1.118 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 37 40 ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 49 ATOM 49 O LIG 1 0.829 3.633 2.610 0.00 0.00 -0.383 OA ATOM 50 H LIG 1 0.808 2.667 2.791 0.00 0.00 +0.211 HD ENDBRANCH 2 49 TORSDOF 13