REMARK Name = BDB011759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 0.986 -1.484 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.593 1.068 -1.288 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.175 2.150 -1.445 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.255 -0.099 -0.920 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.678 -1.405 -1.097 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.388 -1.791 -0.640 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.014 -3.130 -0.859 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.806 -4.068 -1.486 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.057 -3.689 -1.931 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.576 -0.923 0.002 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.442 -1.444 0.988 0.00 0.00 +0.251 C ATOM 12 O LIG 1 1.247 -2.477 1.627 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.481 -2.375 -1.741 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.453 0.528 -0.136 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 2.688 -0.702 1.302 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.992 -0.410 2.632 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.165 0.284 2.938 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.051 0.680 1.922 0.00 0.00 -0.011 A ATOM 19 C LIG 1 4.748 0.350 0.591 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.577 -0.345 0.282 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 C LIG 1 6.333 1.421 2.247 0.00 0.00 +0.248 C BRANCH 21 22 ATOM 22 C LIG 1 7.464 0.485 2.724 0.00 0.00 +0.420 C ATOM 23 F LIG 1 7.846 -0.380 1.759 0.00 0.00 -0.168 F ATOM 24 F LIG 1 8.554 1.231 3.046 0.00 0.00 -0.168 F ATOM 25 F LIG 1 7.132 -0.223 3.824 0.00 0.00 -0.168 F ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 O LIG 1 6.031 2.464 3.197 0.00 0.00 -0.379 OA ATOM 27 H LIG 1 6.884 2.823 3.505 0.00 0.00 +0.211 HD ENDBRANCH 21 26 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 29 ATOM 28 C LIG 1 1.685 2.531 -2.276 0.00 0.00 +0.230 C ATOM 29 N LIG 1 0.396 2.319 -1.852 0.00 0.00 -0.301 N ATOM 30 H LIG 1 -0.298 3.063 -1.892 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.512 1.623 -2.345 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 2.003 3.992 -2.654 0.00 0.00 +0.137 C ATOM 33 C LIG 1 1.549 4.240 -4.089 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 34 C LIG 1 3.883 4.364 -1.160 0.00 0.00 +0.101 C ATOM 35 N LIG 1 3.454 4.255 -2.551 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 3.938 3.457 -2.976 0.00 0.00 +0.122 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 4 37 ATOM 37 C LIG 1 -3.696 0.051 -0.639 0.00 0.00 +0.153 C BRANCH 37 38 ATOM 38 C LIG 1 -4.312 -0.919 0.366 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.500 -1.665 0.057 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -6.002 -2.576 1.024 0.00 0.00 -0.016 A ATOM 41 C LIG 1 -7.147 -3.347 0.763 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -7.823 -3.225 -0.446 0.00 0.00 +0.018 A ATOM 43 C LIG 1 -7.373 -2.335 -1.406 0.00 0.00 +0.016 A ATOM 44 BR LIG 1 -9.363 -4.270 -0.776 0.00 0.00 -0.050 Br ATOM 45 C LIG 1 -5.363 -2.709 2.259 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.240 -1.949 2.572 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -6.232 -1.566 -1.156 0.00 0.00 +0.010 A ATOM 48 C LIG 1 -3.710 -1.058 1.640 0.00 0.00 +0.125 A BRANCH 48 49 ATOM 49 O LIG 1 -2.634 -0.249 1.913 0.00 0.00 -0.495 OA ATOM 50 C LIG 1 -1.732 -0.721 2.912 0.00 0.00 +0.277 C ENDBRANCH 48 49 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10