REMARK Name = BDB041721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.423 1.660 -0.472 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.628 2.721 -0.019 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.319 2.585 0.397 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.025 3.791 1.055 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.038 4.656 0.997 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.583 1.296 0.267 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.215 0.481 -0.884 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.947 4.066 0.167 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.768 0.451 -0.794 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.392 -0.564 -1.124 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.117 1.632 0.036 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.840 1.176 0.962 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.203 1.464 0.801 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.614 2.206 -0.314 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.681 2.658 -1.244 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.326 2.373 -1.072 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.219 0.989 1.807 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.041 -0.066 1.260 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.667 -0.627 0.507 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.271 -0.354 1.791 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.796 0.287 2.695 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.993 -1.480 1.140 0.00 0.00 +0.024 C ATOM 23 C LIG 1 7.480 -1.276 0.989 0.00 0.00 +0.124 C ATOM 24 N LIG 1 8.100 -2.204 0.013 0.00 0.00 -0.301 NA ATOM 25 C LIG 1 9.557 -2.080 0.050 0.00 0.00 +0.105 C ATOM 26 C LIG 1 7.683 -3.587 0.293 0.00 0.00 +0.088 C ATOM 27 C LIG 1 6.159 -3.747 0.145 0.00 0.00 +0.043 C ATOM 28 C LIG 1 5.377 -2.618 0.762 0.00 0.00 -0.016 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 29 ATOM 29 C LIG 1 -4.908 4.882 -0.494 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.431 4.519 -1.742 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.356 5.349 -2.382 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.746 6.548 -1.791 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.200 6.932 -0.567 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.277 6.107 0.079 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 -1.690 -0.883 -1.079 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -1.918 -1.289 -1.978 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.588 -1.786 -0.041 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.753 -1.504 1.139 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.293 -3.192 -0.428 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -1.767 -4.224 0.393 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -1.516 -5.568 0.071 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -0.758 -5.859 -1.075 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -0.273 -4.833 -1.889 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -0.539 -3.501 -1.569 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -2.017 -6.676 0.965 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -2.260 -7.840 0.291 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.184 -6.366 1.601 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.122 -6.992 1.944 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -6.250 0.999 1.070 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.876 1.592 -0.285 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9