REMARK Name = BDB017752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.894 -1.055 -1.070 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.834 -1.787 0.161 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.153 -1.198 0.941 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.469 -1.635 2.232 0.00 0.00 +0.064 A ATOM 5 C LIG 1 0.239 -2.731 2.717 0.00 0.00 +0.125 A ATOM 6 C LIG 1 1.218 -3.364 1.965 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -0.035 -3.199 3.943 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -0.681 -0.158 0.208 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -1.402 0.462 0.576 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 1.537 -2.894 0.685 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.156 -0.145 -1.058 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.616 0.720 -2.107 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.931 0.980 -2.445 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -1.936 1.895 -3.478 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.587 2.061 -3.787 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.213 2.918 -4.827 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -1.221 3.598 -5.511 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -2.565 3.425 -5.198 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -0.890 4.433 -6.510 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -2.957 2.559 -4.173 0.00 0.00 +0.031 A ATOM 21 N LIG 1 0.202 1.301 -2.962 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -3.112 0.356 -1.881 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -3.229 -1.151 -2.185 0.00 0.00 +0.096 C ATOM 24 N LIG 1 -4.330 -1.871 -1.506 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -4.999 -1.232 -0.469 0.00 0.00 +0.236 C ATOM 26 O LIG 1 -5.954 -0.479 -0.663 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -5.135 -2.578 -2.497 0.00 0.00 +0.108 C ATOM 28 C LIG 1 -4.214 -2.734 -3.692 0.00 0.00 +0.021 C ATOM 29 C LIG 1 -3.477 -1.403 -3.685 0.00 0.00 +0.026 C BRANCH 25 30 ATOM 30 C LIG 1 -4.449 -1.575 0.934 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 N LIG 1 -4.856 -0.531 1.877 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -5.847 -0.448 2.059 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -4.088 0.596 2.070 0.00 0.00 +0.230 C ATOM 34 O LIG 1 -2.976 0.749 1.555 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.729 1.669 2.980 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -5.550 2.623 2.103 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 37 N LIG 1 -3.677 2.443 3.667 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -2.956 2.684 2.980 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -3.067 1.673 4.748 0.00 0.00 +0.101 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -4.918 -2.980 1.380 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -6.444 -3.126 1.424 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -4.319 -3.368 2.738 0.00 0.00 +0.009 C ENDBRANCH 30 40 ENDBRANCH 25 30 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 43 ATOM 43 C LIG 1 1.875 -1.269 -2.185 0.00 0.00 +0.060 C BRANCH 43 46 ATOM 44 C LIG 1 4.062 0.106 0.049 0.00 0.00 +0.236 C ATOM 45 N LIG 1 4.061 -0.537 -1.182 0.00 0.00 -0.297 N ATOM 46 C LIG 1 3.029 -0.239 -2.194 0.00 0.00 +0.080 C ATOM 47 C LIG 1 3.811 -0.314 -3.515 0.00 0.00 +0.024 C ATOM 48 C LIG 1 4.853 -1.393 -3.240 0.00 0.00 +0.021 C ATOM 49 C LIG 1 5.243 -1.119 -1.799 0.00 0.00 +0.108 C ATOM 50 O LIG 1 3.167 0.884 0.398 0.00 0.00 -0.274 OA BRANCH 44 51 ATOM 51 C LIG 1 5.224 -0.207 1.023 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 N LIG 1 5.524 1.026 1.750 0.00 0.00 -0.303 N ATOM 53 H LIG 1 4.703 1.453 2.170 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 6.475 1.907 1.254 0.00 0.00 +0.230 C ATOM 55 O LIG 1 7.245 1.601 0.344 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C LIG 1 6.442 3.293 1.950 0.00 0.00 +0.137 C ATOM 57 C LIG 1 5.357 4.142 1.287 0.00 0.00 +0.034 C BRANCH 56 58 ATOM 58 N LIG 1 7.742 3.989 1.850 0.00 0.00 -0.309 NA ATOM 59 H LIG 1 7.631 4.963 2.136 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 8.762 3.368 2.684 0.00 0.00 +0.101 C ENDBRANCH 56 58 ENDBRANCH 54 56 ENDBRANCH 51 52 BRANCH 51 62 ATOM 61 C LIG 1 3.825 -1.022 3.034 0.00 0.00 +0.006 C ATOM 62 C LIG 1 4.868 -1.360 1.971 0.00 0.00 +0.028 C ENDBRANCH 51 62 ENDBRANCH 44 51 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 15