REMARK Name = BDB025861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.934 -1.047 -0.252 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.501 0.298 -0.243 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.859 0.609 -0.343 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.831 -0.406 -0.444 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.374 -1.734 -0.447 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.251 -2.748 -0.530 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.021 -2.059 -0.354 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.179 -4.007 -1.290 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.308 -2.476 -1.236 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.024 -1.981 -0.049 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.426 -2.349 0.027 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.257 -2.045 1.217 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.665 -3.172 2.177 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.708 -2.088 1.026 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.321 -1.304 -0.158 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.911 -1.796 -1.427 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.262 -0.079 -0.535 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.868 0.917 0.205 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.180 1.238 0.141 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.957 0.541 -0.704 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.468 -0.445 -1.470 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.149 -0.730 -1.369 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.294 0.872 -0.803 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.224 -0.105 -1.375 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.340 -0.419 -0.365 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.097 0.732 0.043 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.340 1.953 0.011 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.833 1.751 0.237 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.526 1.257 -0.108 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.444 0.814 -0.029 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.415 2.623 -0.096 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.410 3.299 -0.266 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.702 3.328 0.106 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.443 3.204 1.295 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -4.667 3.891 1.389 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -5.109 4.690 0.338 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.274 5.339 0.452 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.357 4.832 -0.821 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -3.146 4.153 -0.939 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -2.958 2.370 2.450 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.645 2.556 2.746 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.121 1.038 2.229 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.631 2.628 3.608 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6