REMARK Name = BDB025944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.904 1.060 0.110 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.337 -0.192 -0.226 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.049 -0.327 -0.374 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.909 0.773 -0.193 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.321 2.004 0.137 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.090 3.087 0.332 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.057 2.154 0.289 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.381 4.240 -0.696 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.708 3.261 0.275 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.704 2.685 1.219 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.142 3.663 2.219 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.204 1.450 1.885 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.037 0.267 1.377 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.685 1.185 1.705 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.309 1.143 0.273 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.975 2.172 -0.563 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.364 0.630 -0.344 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.160 1.540 -1.010 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.499 1.427 -1.164 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.107 0.358 -0.625 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.423 -0.584 0.044 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.085 -0.430 0.166 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.484 0.201 -0.795 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.122 -0.598 0.264 0.00 0.00 +0.142 C ATOM 25 C LIG 1 8.628 -0.827 -0.046 0.00 0.00 +0.080 C ATOM 26 C LIG 1 8.819 -1.837 -1.188 0.00 0.00 +0.043 C ATOM 27 C LIG 1 9.320 -1.376 1.210 0.00 0.00 +0.043 C ATOM 28 O LIG 1 9.301 0.417 -0.345 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 8.667 1.155 -1.399 0.00 0.00 +0.179 C ATOM 30 C LIG 1 7.193 1.450 -1.097 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.258 -1.244 -0.406 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.220 -0.932 -0.274 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.006 -2.548 -0.749 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.922 -3.071 -0.970 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.255 -3.347 -0.879 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.022 -3.832 0.263 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.147 -4.543 0.044 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.602 -4.834 -1.339 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.628 -5.467 -1.547 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.801 -4.350 -2.343 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.101 -4.563 -3.288 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.653 -3.627 -2.129 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.517 -3.548 1.643 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.229 -3.929 1.818 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.591 -2.224 1.935 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.241 -4.186 2.599 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6