REMARK Name = BDB037727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.407 -2.227 1.012 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.680 -1.464 0.546 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.642 -0.666 -0.579 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.002 -0.481 -0.947 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.816 -0.987 -0.002 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.637 -0.354 -1.276 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.835 -0.655 -0.346 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.993 -1.402 0.997 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.638 -2.029 0.337 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.560 -2.847 0.360 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.509 0.056 -2.224 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.664 0.821 -2.195 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.412 1.246 -1.048 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.685 1.887 -1.540 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.682 1.788 -3.046 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.739 0.655 -0.679 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.237 1.380 -3.428 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.925 -0.177 -3.283 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.475 2.556 -3.899 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.906 3.496 -4.276 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.592 1.088 -1.762 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.259 2.173 -0.927 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.267 3.481 -1.415 0.00 0.00 +0.038 A ATOM 24 C LIG 1 0.607 3.719 -2.739 0.00 0.00 +0.123 A ATOM 25 F LIG 1 0.632 4.976 -3.199 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.935 2.671 -3.587 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.931 1.361 -3.101 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.526 -1.581 2.302 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -1.712 -1.450 3.434 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -2.260 -1.604 4.710 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.619 -1.872 4.861 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.440 -1.972 3.739 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.899 -1.816 2.461 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 2.030 0.302 0.765 0.00 0.00 -0.299 N ATOM 35 H LIG 1 1.314 0.281 1.482 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.242 0.618 1.329 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.312 0.873 2.526 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 4.452 0.667 0.483 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.617 0.040 0.935 0.00 0.00 +0.025 A ATOM 40 C LIG 1 6.789 0.089 0.165 0.00 0.00 +0.056 A ATOM 41 C LIG 1 6.768 0.777 -1.061 0.00 0.00 +0.012 A ATOM 42 C LIG 1 5.608 1.423 -1.498 0.00 0.00 +0.001 A ATOM 43 C LIG 1 4.450 1.375 -0.723 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 8.045 -0.611 0.624 0.00 0.00 +0.417 C ATOM 45 F LIG 1 8.097 -0.801 1.971 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.181 -1.844 0.065 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.179 0.072 0.302 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 1.113 -3.596 2.984 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.252 -3.499 1.730 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8