REMARK Name = BDB041649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.029 1.053 -0.747 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.927 1.814 -1.148 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.636 1.340 -1.246 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.062 2.321 -1.985 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.726 3.365 -2.264 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 1.462 2.295 -2.472 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.229 0.005 -0.757 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.437 -0.942 -0.689 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.840 3.159 -1.504 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.799 -0.275 -0.347 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.704 -0.974 0.126 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.468 0.252 0.574 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.873 0.150 0.641 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.575 0.355 1.839 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.856 0.673 2.988 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.464 0.782 2.943 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.226 0.574 1.749 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.979 0.223 1.791 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.371 -0.034 0.893 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.881 0.375 2.819 0.00 0.00 +0.245 C ATOM 21 O LIG 1 4.590 0.667 3.973 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.295 0.208 2.389 0.00 0.00 +0.025 C ATOM 23 C LIG 1 7.560 0.696 3.064 0.00 0.00 +0.046 C ATOM 24 C LIG 1 8.320 -0.034 1.943 0.00 0.00 +0.047 C ATOM 25 C LIG 1 6.962 -0.471 1.438 0.00 0.00 +0.045 C BRANCH 25 26 ATOM 26 C LIG 1 6.622 -1.387 0.336 0.00 0.00 +0.335 C ATOM 27 O LIG 1 7.408 -2.092 -0.282 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 5.289 -1.318 0.072 0.00 0.00 -0.465 OA ATOM 29 C LIG 1 4.867 -2.207 -0.966 0.00 0.00 +0.280 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 30 ATOM 30 C LIG 1 -2.580 4.287 -1.053 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -3.251 4.263 0.177 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -3.940 5.395 0.619 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.945 6.557 -0.152 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.250 6.597 -1.360 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.558 5.470 -1.806 0.00 0.00 +0.028 A ENDBRANCH 9 30 BRANCH 8 36 ATOM 36 N LIG 1 -1.643 -1.615 -1.993 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -1.855 -1.003 -2.775 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.229 -2.843 -2.179 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.788 -3.107 -3.238 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.175 -3.851 -1.103 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.372 -4.407 -0.640 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -3.350 -5.378 0.372 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -2.111 -5.777 0.903 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -0.917 -5.233 0.423 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -0.946 -4.273 -0.587 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -4.633 -5.962 0.910 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -4.526 -7.291 1.195 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.683 -5.852 0.051 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.028 -5.365 2.067 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 8 36 BRANCH 1 51 ATOM 50 C LIG 1 -5.000 0.811 -2.226 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -4.432 1.429 -0.952 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 10