REMARK Name = BDB041742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.403 0.833 1.369 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.467 -0.251 0.700 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.958 0.010 1.047 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.657 -0.872 1.557 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.457 1.289 0.719 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.498 2.319 0.671 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.650 3.663 0.343 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.646 4.396 0.896 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 0.284 3.502 1.247 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.578 3.979 1.798 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.179 2.176 1.063 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 3.521 1.058 -0.866 0.00 0.00 +0.048 A ATOM 13 C LIG 1 2.183 1.014 -0.469 0.00 0.00 +0.028 A ATOM 14 C LIG 1 1.843 0.838 0.885 0.00 0.00 -0.036 A ATOM 15 C LIG 1 2.884 0.666 1.815 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.220 0.699 1.410 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.540 0.902 0.069 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 N LIG 1 3.815 1.250 -2.249 0.00 0.00 -0.217 N ATOM 19 H LIG 1 4.548 1.944 -2.409 0.00 0.00 +0.174 HD BRANCH 18 20 ATOM 20 S LIG 1 4.259 -0.139 -3.139 0.00 0.00 +0.068 S ATOM 21 O LIG 1 4.444 0.354 -4.492 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 5.398 -0.727 -2.463 0.00 0.00 -0.150 OA BRANCH 20 25 ATOM 23 C LIG 1 3.747 -2.786 -1.303 0.00 0.00 +0.037 C ATOM 24 C LIG 1 2.780 -2.281 -2.325 0.00 0.00 -0.006 C ATOM 25 C LIG 1 2.866 -1.198 -3.123 0.00 0.00 +0.079 C ATOM 26 C LIG 1 1.762 -0.826 -4.067 0.00 0.00 +0.066 C ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 27 ATOM 27 C LIG 1 -2.579 4.299 -0.525 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.778 5.684 -0.430 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.674 6.324 -1.288 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.359 5.592 -2.256 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.139 4.220 -2.378 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.244 3.574 -1.521 0.00 0.00 +0.028 A ENDBRANCH 7 27 BRANCH 2 33 ATOM 33 N LIG 1 -0.121 -1.607 1.141 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -0.244 -1.801 2.125 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -0.227 -2.662 0.257 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -0.277 -2.528 -0.960 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -0.263 -4.020 0.858 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -0.970 -4.282 2.039 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -0.986 -5.579 2.583 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -0.306 -6.607 1.911 0.00 0.00 +0.012 A ATOM 41 C LIG 1 0.378 -6.350 0.722 0.00 0.00 +0.001 A ATOM 42 C LIG 1 0.395 -5.060 0.193 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -1.762 -5.866 3.846 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -1.258 -6.913 4.556 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.778 -4.810 4.706 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.064 -6.171 3.598 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 2 33 BRANCH 5 47 ATOM 47 C LIG 1 -3.880 1.533 0.992 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -4.814 0.772 0.057 0.00 0.00 +0.025 C ENDBRANCH 5 47 TORSDOF 9