REMARK Name = BDB037725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.798 1.558 -1.370 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.429 0.593 -0.571 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.401 -0.771 -0.811 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.584 -1.245 -0.163 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.123 -0.281 0.602 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.419 -1.345 -1.790 0.00 0.00 +0.086 C ATOM 7 C LIG 1 0.745 -0.312 -2.067 0.00 0.00 +0.119 C ATOM 8 C LIG 1 1.574 -0.799 -3.269 0.00 0.00 +0.042 C ATOM 9 N LIG 1 -2.273 0.770 0.513 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.061 1.058 -2.379 0.00 0.00 +0.245 C ATOM 11 O LIG 1 0.260 1.666 -3.432 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.075 -2.691 -1.268 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.151 -3.773 -2.168 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.640 -5.016 -1.760 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.066 -5.189 -0.452 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.532 -6.382 -0.061 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.010 -4.143 0.458 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.521 -2.899 0.052 0.00 0.00 +0.007 A ENDBRANCH 6 12 BRANCH 9 19 ATOM 19 C LIG 1 -2.258 1.765 1.529 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -1.128 2.569 1.736 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -1.121 3.516 2.763 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.230 3.654 3.596 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.346 2.838 3.413 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.359 1.889 2.389 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 7 25 ATOM 25 N LIG 1 1.594 -0.090 -0.856 0.00 0.00 -0.297 N ATOM 26 H LIG 1 1.099 -0.107 0.025 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.752 0.657 -0.854 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.280 1.130 -1.848 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.324 0.948 0.489 0.00 0.00 +0.037 A ATOM 30 C LIG 1 3.989 2.166 0.682 0.00 0.00 +0.025 A ATOM 31 C LIG 1 4.528 2.495 1.937 0.00 0.00 +0.056 A ATOM 32 C LIG 1 4.402 1.577 2.990 0.00 0.00 +0.012 A ATOM 33 C LIG 1 3.756 0.354 2.795 0.00 0.00 +0.001 A ATOM 34 C LIG 1 3.220 0.037 1.546 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 5.235 3.815 2.128 0.00 0.00 +0.417 C ATOM 36 F LIG 1 4.454 4.875 1.781 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.617 4.043 3.416 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.366 3.917 1.379 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 7 25 BRANCH 1 40 ATOM 39 C LIG 1 -2.586 2.862 -2.512 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -1.366 2.894 -1.600 0.00 0.00 +0.112 C ENDBRANCH 1 40 BRANCH 4 41 ATOM 41 C LIG 1 -3.335 -2.559 -0.254 0.00 0.00 +0.128 C ATOM 42 C LIG 1 -3.640 -2.986 -1.685 0.00 0.00 +0.035 C BRANCH 41 43 ATOM 43 N LIG 1 -2.611 -3.644 0.451 0.00 0.00 -0.274 N ATOM 44 H LIG 1 -1.867 -4.067 -0.110 0.00 0.00 +0.158 HD BRANCH 43 45 ATOM 45 C LIG 1 -2.511 -3.702 1.784 0.00 0.00 +0.167 C ATOM 46 N LIG 1 -2.383 -3.763 2.931 0.00 0.00 -0.174 NA ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 4 41 TORSDOF 9