REMARK Name = BDB011513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.915 0.857 0.480 0.00 0.00 +0.200 C ATOM 2 C LIG 1 1.647 1.880 -0.638 0.00 0.00 +0.200 C ATOM 3 C LIG 1 2.413 3.186 -0.412 0.00 0.00 +0.054 C ATOM 4 O LIG 1 0.270 2.229 -0.865 0.00 0.00 -0.485 OA ATOM 5 C LIG 1 -0.569 2.154 0.208 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.925 0.938 0.809 0.00 0.00 +0.079 A ATOM 7 C LIG 1 -1.920 0.955 1.796 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -2.563 2.147 2.175 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -2.201 3.342 1.544 0.00 0.00 +0.016 A ATOM 10 N LIG 1 -0.314 -0.292 0.418 0.00 0.00 -0.262 N ATOM 11 C LIG 1 -1.213 3.342 0.560 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.068 -0.412 0.249 0.00 0.00 +0.244 C ATOM 13 O LIG 1 1.601 -1.498 -0.009 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 4.179 0.105 -0.314 0.00 0.00 +0.230 C ATOM 15 N LIG 1 3.317 0.477 0.703 0.00 0.00 -0.300 N ATOM 16 H LIG 1 3.498 -0.082 1.537 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 4.013 0.386 -1.495 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 5.419 -0.657 0.225 0.00 0.00 +0.137 C ATOM 19 C LIG 1 6.067 -1.463 -0.898 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 6.091 -2.046 2.127 0.00 0.00 +0.101 C ATOM 21 N LIG 1 4.975 -1.499 1.369 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 4.407 -2.267 0.999 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 8 23 ATOM 23 C LIG 1 -3.647 2.111 3.223 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -4.782 1.502 2.779 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.272 1.426 4.340 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -4.029 3.344 3.655 0.00 0.00 -0.166 F ENDBRANCH 8 23 BRANCH 10 27 ATOM 27 C LIG 1 -1.128 -1.519 0.335 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 -2.392 -1.384 -0.511 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -2.309 -1.100 -1.914 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -3.508 -0.918 -2.647 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -3.469 -0.613 -4.018 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -2.253 -0.496 -4.685 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -1.064 -0.690 -4.001 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 -2.224 -0.084 -6.528 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -4.743 -1.046 -2.005 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -4.819 -1.364 -0.651 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -1.095 -0.993 -2.636 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -3.658 -1.540 0.101 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 -3.656 -1.866 1.434 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -4.914 -2.016 2.083 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7