REMARK Name = BDB040999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.745 -0.962 2.347 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.591 -0.431 1.356 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.818 0.914 1.145 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -4.016 0.960 0.389 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.432 -0.268 0.059 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -4.833 2.139 0.003 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -2.028 1.960 1.837 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.767 1.376 2.510 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.408 -1.084 0.437 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.971 -0.046 3.082 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.366 -0.363 4.114 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.777 3.143 0.913 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -1.873 4.444 1.443 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.620 5.563 0.646 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -1.261 5.391 -0.684 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -1.015 6.465 -1.445 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -1.150 4.122 -1.232 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.404 3.003 -0.437 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.259 -2.347 -0.194 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.379 -2.984 -0.746 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.237 -4.219 -1.382 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.977 -4.808 -1.491 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.856 -4.157 -0.979 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.993 -2.923 -0.339 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 0.532 1.466 1.828 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.304 1.792 2.393 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.845 0.810 0.661 0.00 0.00 +0.245 C ATOM 28 O LIG 1 0.079 0.079 0.048 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 2.236 0.997 0.168 0.00 0.00 +0.037 A ATOM 30 C LIG 1 2.846 -0.054 -0.533 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.160 0.054 -1.031 0.00 0.00 -0.041 A ATOM 32 C LIG 1 4.834 1.267 -0.806 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.223 2.326 -0.124 0.00 0.00 +0.001 A ATOM 34 C LIG 1 2.925 2.196 0.361 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 4.796 -1.125 -1.789 0.00 0.00 -0.013 C ATOM 36 C LIG 1 3.958 -1.445 -3.045 0.00 0.00 +0.015 C ATOM 37 C LIG 1 6.243 -0.856 -2.261 0.00 0.00 +0.015 C ATOM 38 C LIG 1 4.839 -2.369 -0.875 0.00 0.00 +0.015 C ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -0.611 -3.137 2.873 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -1.892 -2.310 2.906 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 6