REMARK Name = BDB037424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.036 0.444 0.403 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.286 0.842 0.090 0.00 0.00 +0.027 A ATOM 3 C LIG 1 1.271 0.263 -0.850 0.00 0.00 +0.083 C ATOM 4 C LIG 1 2.719 0.539 -0.409 0.00 0.00 +0.172 C ATOM 5 C LIG 1 2.940 1.674 0.631 0.00 0.00 +0.242 C ATOM 6 N LIG 1 1.862 2.356 1.220 0.00 0.00 -0.254 N ATOM 7 O LIG 1 4.107 1.889 0.994 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.573 1.876 0.951 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.666 2.256 1.471 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -1.560 1.233 1.355 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.929 0.875 -2.207 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.056 2.252 -2.478 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.733 2.763 -3.737 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.289 1.905 -4.735 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.022 2.400 -5.940 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.167 0.543 -4.500 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.489 0.029 -3.243 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -1.131 3.514 1.938 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.226 3.566 2.814 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.703 4.798 3.263 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.108 5.981 2.823 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.046 5.935 1.921 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.565 4.705 1.468 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 3.384 -0.641 0.190 0.00 0.00 -0.299 N ATOM 25 H LIG 1 4.071 -0.418 0.905 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.601 -1.785 -0.549 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.142 -1.944 -1.676 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.440 -2.849 0.076 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.965 -3.851 -0.753 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.737 -4.900 -0.222 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.977 -4.931 1.159 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.452 -3.941 1.991 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.680 -2.905 1.456 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.245 -5.997 -1.125 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.642 -5.542 -2.345 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.296 -6.943 -1.362 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.317 -6.663 -0.611 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 2.198 3.223 2.359 0.00 0.00 +0.112 C ATOM 39 C LIG 1 2.901 4.514 1.954 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -1.816 -0.706 -0.155 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 -4.077 -1.072 -1.025 0.00 0.00 +0.218 C ATOM 42 N LIG 1 -3.199 -0.316 -0.285 0.00 0.00 -0.309 N ATOM 43 H LIG 1 -3.545 0.295 0.445 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -3.714 -2.013 -1.726 0.00 0.00 -0.275 OA BRANCH 41 45 ATOM 45 C LIG 1 -5.525 -0.603 -0.939 0.00 0.00 +0.137 C BRANCH 45 47 ATOM 46 C LIG 1 -7.326 -1.976 -2.004 0.00 0.00 +0.020 C ATOM 47 C LIG 1 -6.465 -1.777 -0.989 0.00 0.00 +0.038 C BRANCH 47 48 ATOM 48 C LIG 1 -6.375 -2.694 0.184 0.00 0.00 +0.335 C ATOM 49 O LIG 1 -5.755 -2.410 1.199 0.00 0.00 -0.245 OA BRANCH 48 50 ATOM 50 O LIG 1 -7.060 -3.847 -0.028 0.00 0.00 -0.465 OA ATOM 51 C LIG 1 -7.004 -4.770 1.062 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 41 45 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12