REMARK Name = BDB022593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.250 -0.498 0.195 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.837 0.741 -0.349 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.501 1.136 -0.284 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.467 0.315 0.327 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.046 -0.911 0.868 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.292 -1.313 0.805 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.621 -3.789 -1.222 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -4.418 -2.397 -0.603 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.156 -2.236 0.691 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -6.606 -2.368 0.495 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.815 -0.915 1.313 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.428 -0.755 2.713 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.278 -0.694 1.446 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.631 -0.832 0.121 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.884 -2.176 -0.438 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.878 0.738 0.406 0.00 0.00 +0.018 A ATOM 17 C LIG 1 3.929 -0.106 -0.001 0.00 0.00 +0.138 A ATOM 18 F LIG 1 3.645 -1.327 -0.484 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.272 0.281 0.073 0.00 0.00 +0.037 A ATOM 20 C LIG 1 5.562 1.552 0.567 0.00 0.00 +0.131 A ATOM 21 F LIG 1 6.834 1.972 0.635 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.552 2.415 0.979 0.00 0.00 +0.039 A ATOM 23 C LIG 1 3.218 2.011 0.899 0.00 0.00 +0.014 A BRANCH 19 24 ATOM 24 C LIG 1 6.375 -0.644 -0.367 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 7.062 -1.309 0.762 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.219 -2.379 1.314 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 8.323 -1.907 0.265 0.00 0.00 +0.108 C ATOM 28 C LIG 1 9.247 -2.315 1.430 0.00 0.00 +0.181 C ATOM 29 O LIG 1 10.355 -1.582 0.833 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.399 -0.825 0.037 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 4 16 BRANCH 2 31 ATOM 31 N LIG 1 -1.860 1.505 -0.946 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.757 1.025 -0.903 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.779 2.756 -1.500 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.802 3.485 -1.589 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.096 3.217 -2.016 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.964 4.113 -1.261 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.149 4.478 -1.790 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.568 3.977 -3.124 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.645 4.294 -3.611 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.681 3.138 -3.755 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.962 2.806 -4.671 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.471 2.764 -3.224 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.511 4.579 0.090 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -4.464 5.319 0.718 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.244 3.535 0.918 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.402 5.353 0.033 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 8