REMARK Name = BDB057286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.846 -2.711 -0.459 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.286 -1.847 0.689 0.00 0.00 +0.238 C ATOM 3 N LIG 1 1.070 -1.862 0.922 0.00 0.00 -0.291 N ATOM 4 C LIG 1 1.661 -1.073 2.010 0.00 0.00 +0.126 C ATOM 5 C LIG 1 2.993 -1.788 2.291 0.00 0.00 +0.030 C ATOM 6 C LIG 1 3.379 -2.383 0.941 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.038 -2.786 0.349 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -1.055 -1.179 1.392 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 1.830 0.390 1.639 0.00 0.00 +0.080 A ATOM 10 N LIG 1 2.934 0.775 0.943 0.00 0.00 -0.251 NA ATOM 11 C LIG 1 3.004 2.085 0.588 0.00 0.00 +0.064 A ATOM 12 C LIG 1 2.014 2.988 0.961 0.00 0.00 +0.134 A ATOM 13 N LIG 1 0.920 2.632 1.670 0.00 0.00 -0.260 NA ATOM 14 C LIG 1 0.845 1.315 1.980 0.00 0.00 +0.136 A BRANCH 11 15 ATOM 15 C LIG 1 4.191 2.529 -0.227 0.00 0.00 +0.092 C BRANCH 15 16 ATOM 16 C LIG 1 5.155 3.417 0.528 0.00 0.00 -0.039 A ATOM 17 C LIG 1 5.345 4.753 0.147 0.00 0.00 +0.042 A ATOM 18 C LIG 1 6.235 5.555 0.854 0.00 0.00 +0.124 A ATOM 19 F LIG 1 6.408 6.831 0.482 0.00 0.00 -0.205 F ATOM 20 C LIG 1 6.946 5.058 1.940 0.00 0.00 +0.038 A ATOM 21 C LIG 1 6.767 3.731 2.326 0.00 0.00 +0.003 A ATOM 22 C LIG 1 5.878 2.914 1.622 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -2.999 -3.934 -0.746 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -2.272 -2.921 -0.174 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -2.683 -2.286 0.504 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.505 -4.679 -1.593 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -4.489 -4.006 -0.318 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.674 -3.984 1.199 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -4.863 -6.447 -0.370 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.163 -5.153 -0.975 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -4.823 -5.182 -1.942 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 -0.627 -2.075 -1.844 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 N LIG 1 -1.448 -0.891 -2.069 0.00 0.00 -0.309 N ATOM 34 H LIG 1 -2.446 -1.036 -2.126 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -0.955 0.373 -1.832 0.00 0.00 +0.244 C ATOM 36 O LIG 1 0.216 0.600 -1.555 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.941 1.485 -1.887 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -3.039 1.458 -2.758 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -3.944 2.523 -2.772 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -3.736 3.613 -1.920 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -2.644 3.654 -1.052 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -1.742 2.589 -1.046 0.00 0.00 +0.015 A BRANCH 40 43 ATOM 43 S LIG 1 -4.904 4.940 -1.913 0.00 0.00 +0.147 S ATOM 44 F LIG 1 -4.689 5.737 -0.552 0.00 0.00 -0.056 F ATOM 45 O LIG 1 -6.227 4.357 -1.814 0.00 0.00 -0.138 OA ATOM 46 O LIG 1 -4.531 5.854 -2.972 0.00 0.00 -0.138 OA ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11