REMARK Name = BDB037395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.803 -0.601 0.881 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.459 -0.677 0.430 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.685 0.286 0.446 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -1.967 -0.450 0.003 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.684 -1.260 -1.286 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.598 -2.161 -1.236 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -2.418 -1.142 -2.272 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.403 -1.854 -0.296 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.555 -2.558 0.039 0.00 0.00 -0.218 N ATOM 10 N LIG 1 2.478 -1.718 0.578 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.785 0.856 1.854 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.918 0.033 2.990 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.012 0.592 4.266 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.987 1.973 4.415 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.071 2.504 5.643 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.879 2.809 3.311 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.786 2.254 2.032 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.820 -3.955 0.016 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.146 -4.409 0.094 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.419 -5.779 0.105 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.373 -6.699 0.055 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.054 -6.254 0.008 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.775 -4.885 -0.001 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.084 0.467 -0.265 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.290 0.622 -1.248 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.106 0.625 0.647 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.112 0.093 1.751 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.259 1.462 0.214 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.127 2.472 -0.749 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.236 3.254 -1.116 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.479 3.001 -0.515 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.610 2.006 0.452 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.502 1.242 0.819 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.100 4.333 -2.163 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.933 5.389 -1.954 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.843 4.856 -2.225 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.380 3.876 -3.412 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.343 -2.956 -2.446 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -1.395 -4.026 -2.706 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 2.522 0.528 1.555 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.110 2.014 -0.416 0.00 0.00 +0.240 C ATOM 42 N LIG 1 2.457 1.726 0.739 0.00 0.00 -0.306 N ATOM 43 H LIG 1 1.772 2.424 0.993 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.796 2.997 -1.081 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 3.858 0.317 -1.948 0.00 0.00 +0.018 C ATOM 46 C LIG 1 4.167 1.087 -0.890 0.00 0.00 +0.018 C BRANCH 46 47 ATOM 47 C LIG 1 5.511 1.135 -0.236 0.00 0.00 +0.160 C BRANCH 47 48 ATOM 48 C LIG 1 6.073 2.541 -0.216 0.00 0.00 +0.311 C ATOM 49 O LIG 1 5.661 3.441 0.506 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 O LIG 1 7.111 2.653 -1.095 0.00 0.00 -0.468 OA ATOM 51 C LIG 1 7.701 3.954 -1.137 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12