REMARK Name = BDB025952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 -1.386 -0.557 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.715 -0.064 -0.188 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.626 0.306 -0.032 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.667 -0.620 -0.240 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.302 -1.922 -0.617 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.245 -2.855 -0.821 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.029 -2.307 -0.777 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.048 -3.602 1.306 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -4.266 -3.274 0.036 0.00 0.00 +0.068 C ATOM 10 N LIG 1 -5.088 -2.392 -0.824 0.00 0.00 -0.308 NA ATOM 11 H LIG 1 -5.146 -1.497 -0.330 0.00 0.00 +0.123 HD ATOM 12 C LIG 1 -4.388 -2.142 -2.114 0.00 0.00 +0.068 C ATOM 13 C LIG 1 -4.877 -0.801 -2.670 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -2.829 -2.161 -2.024 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.423 -1.716 -0.675 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.881 -2.647 0.392 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.074 -0.229 -0.070 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.525 0.585 0.950 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.811 0.963 1.128 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.724 0.515 0.251 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.392 -0.279 -0.777 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.092 -0.630 -0.911 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.037 0.912 0.398 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.398 1.565 1.658 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.896 1.904 1.649 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.748 0.756 1.501 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.130 -0.323 0.780 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.091 0.133 -0.257 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.808 0.819 -0.026 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.691 0.357 -0.244 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.776 2.149 0.316 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.789 2.822 0.584 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.090 2.840 0.289 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -4.212 2.410 1.022 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -5.409 3.142 0.902 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -5.468 4.279 0.102 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.616 4.960 0.010 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.352 4.719 -0.596 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -3.161 4.002 -0.500 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -4.176 1.198 1.909 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.042 1.082 2.646 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.289 0.050 1.184 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.201 1.161 2.806 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6