REMARK Name = BDB041792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.065 -0.852 0.481 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.304 -0.067 0.003 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.533 -0.485 0.855 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.227 0.357 1.432 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.818 -1.869 0.894 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.725 -2.724 0.658 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.682 -4.113 0.576 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.424 -4.559 0.840 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.643 -3.480 0.727 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.830 -3.633 0.842 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.411 -2.302 0.556 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.466 -0.026 -0.763 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.338 -0.189 0.056 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.128 -0.705 -0.449 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.066 -1.043 -1.809 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.183 -0.884 -2.628 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.377 -0.381 -2.108 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.834 0.775 -0.765 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.631 0.487 -0.158 0.00 0.00 -0.282 N ATOM 20 H LIG 1 3.558 0.712 0.824 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 5.110 0.688 -1.954 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 N LIG 1 7.562 2.698 0.921 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 6.930 2.195 -0.320 0.00 0.00 +0.124 C ATOM 24 C LIG 1 5.853 1.292 0.175 0.00 0.00 +0.026 C ATOM 25 C LIG 1 6.029 1.017 1.473 0.00 0.00 -0.002 C ATOM 26 C LIG 1 7.239 1.726 1.979 0.00 0.00 +0.112 C BRANCH 22 28 ATOM 27 C LIG 1 9.305 4.075 -0.172 0.00 0.00 +0.020 C ATOM 28 C LIG 1 8.998 2.941 0.798 0.00 0.00 +0.081 C ENDBRANCH 22 28 ENDBRANCH 18 24 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 29 ATOM 29 C LIG 1 -3.677 -5.042 0.167 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.753 -4.637 -0.631 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.711 -5.568 -1.040 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.589 -6.907 -0.670 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.501 -7.322 0.096 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.540 -6.396 0.507 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -2.116 1.381 0.101 0.00 0.00 -0.297 N ATOM 36 H LIG 1 -2.072 1.797 1.029 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.629 2.229 -0.873 0.00 0.00 +0.282 C ATOM 38 O LIG 1 -3.018 1.829 -1.965 0.00 0.00 -0.267 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.686 3.685 -0.469 0.00 0.00 +0.216 A ATOM 40 N LIG 1 -3.158 4.571 -1.367 0.00 0.00 -0.219 NA ATOM 41 C LIG 1 -3.205 5.869 -0.976 0.00 0.00 +0.147 A ATOM 42 C LIG 1 -2.802 6.261 0.293 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -2.336 5.273 1.131 0.00 0.00 +0.115 A ATOM 44 N LIG 1 -2.262 3.978 0.783 0.00 0.00 -0.232 NA BRANCH 41 45 ATOM 45 C LIG 1 -3.753 6.918 -1.932 0.00 0.00 +0.434 C ATOM 46 F LIG 1 -3.081 8.105 -1.837 0.00 0.00 -0.164 F ATOM 47 F LIG 1 -5.058 7.221 -1.677 0.00 0.00 -0.164 F ATOM 48 F LIG 1 -3.692 6.568 -3.245 0.00 0.00 -0.164 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -5.005 -2.276 1.658 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -6.319 -1.875 0.999 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 9