REMARK Name = BDB025898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.355 -0.342 -0.220 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.519 -1.100 0.640 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.863 -0.833 0.710 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.480 0.121 -0.115 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.651 0.825 -0.991 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.169 1.757 -1.806 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.727 0.608 -1.042 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.799 1.001 -1.119 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.299 1.221 -1.374 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.687 2.209 -0.473 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.170 3.570 -0.615 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.437 1.736 0.906 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.422 2.256 1.963 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.333 0.184 1.040 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.762 -0.451 -0.171 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.539 -0.148 -1.401 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.926 0.362 -0.053 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.496 1.619 -0.038 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.824 1.862 0.038 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.653 0.810 0.094 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.202 -0.455 0.078 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.866 -0.647 0.001 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.013 1.028 0.143 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.870 -0.120 0.443 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.341 0.326 0.450 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.630 1.345 1.421 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.505 2.188 1.717 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.514 2.343 0.551 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -0.970 -2.121 1.507 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -0.437 -2.271 2.354 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.034 -2.985 1.412 0.00 0.00 +0.251 C ATOM 32 O LIG 1 -2.450 -3.547 2.427 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.634 -3.368 0.120 0.00 0.00 +0.078 A ATOM 34 C LIG 1 -1.857 -3.619 -1.009 0.00 0.00 +0.171 A ATOM 35 F LIG 1 -0.518 -3.535 -0.970 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -2.472 -4.008 -2.195 0.00 0.00 +0.163 A ATOM 37 F LIG 1 -1.732 -4.240 -3.288 0.00 0.00 -0.202 F ATOM 38 C LIG 1 -3.851 -4.179 -2.263 0.00 0.00 +0.086 A ATOM 39 C LIG 1 -4.616 -3.971 -1.122 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -4.022 -3.576 0.073 0.00 0.00 +0.061 A BRANCH 39 41 ATOM 41 O LIG 1 -5.962 -4.164 -1.215 0.00 0.00 -0.507 OA ATOM 42 H LIG 1 -6.358 -4.080 -0.330 0.00 0.00 +0.292 HD ENDBRANCH 39 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6