REMARK Name = BDB041626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.245 -1.322 0.752 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.676 0.156 0.756 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.218 0.270 0.619 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.827 1.130 1.267 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.858 -0.555 -0.330 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.101 -1.608 -0.882 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.417 -2.503 -1.903 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.284 -3.021 -2.436 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.346 -2.827 -1.500 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.030 -3.494 -1.682 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.812 -1.948 -0.486 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.567 -1.013 0.288 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.189 -0.778 0.172 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.244 -1.584 0.829 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.718 -2.653 1.607 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.086 -2.906 1.713 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.007 -2.088 1.057 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.798 -0.158 -0.449 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.421 -0.116 -0.380 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.963 0.654 -0.853 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 5.542 -1.029 -0.020 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.018 2.233 -0.831 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.377 0.997 -1.220 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 6.313 0.530 -2.320 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.927 1.404 -3.323 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 6.011 2.321 -4.004 0.00 0.00 +0.161 C ATOM 27 C LIG 1 6.982 3.494 -3.714 0.00 0.00 +0.274 C ATOM 28 F LIG 1 6.431 4.577 -3.115 0.00 0.00 -0.203 F ATOM 29 F LIG 1 7.689 3.955 -4.773 0.00 0.00 -0.203 F ATOM 30 C LIG 1 7.723 2.506 -2.779 0.00 0.00 +0.161 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -4.662 -3.033 -2.328 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.813 -3.462 -3.654 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.027 -4.007 -4.075 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.078 -4.155 -3.171 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.915 -3.769 -1.841 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.705 -3.218 -1.415 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -1.272 0.878 1.972 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -1.996 0.950 2.679 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.371 1.922 1.906 0.00 0.00 +0.245 C ATOM 40 O LIG 1 0.264 2.207 0.896 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -0.227 2.744 3.139 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -0.481 2.220 4.414 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -0.352 3.029 5.556 0.00 0.00 +0.056 A ATOM 44 C LIG 1 0.058 4.363 5.402 0.00 0.00 +0.012 A ATOM 45 C LIG 1 0.331 4.880 4.136 0.00 0.00 +0.001 A ATOM 46 C LIG 1 0.195 4.072 3.008 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -0.617 2.469 6.932 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -1.301 3.334 7.730 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -1.353 1.323 6.909 0.00 0.00 -0.166 F ATOM 50 F LIG 1 0.529 2.165 7.599 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.143 -0.067 -0.838 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.299 -0.194 0.148 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 10