REMARK Name = BDB022519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.639 1.186 0.298 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.695 -0.083 -0.324 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.573 -0.599 -0.975 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.630 0.127 -1.020 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.678 1.384 -0.397 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.442 1.910 0.251 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.255 4.453 2.645 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.882 3.959 2.581 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.292 4.136 1.236 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.362 2.900 0.310 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.806 1.675 0.941 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.630 1.772 2.412 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.814 2.548 3.028 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.815 -0.419 -1.698 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.814 -0.690 -3.074 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.720 -0.440 -3.811 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.937 -1.201 -3.718 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.096 -1.460 -2.989 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.133 -1.215 -1.609 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.993 -0.686 -0.978 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.393 -1.491 -0.819 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.381 -0.444 -1.065 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.944 0.462 -0.902 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.630 -0.535 -0.288 0.00 0.00 +0.011 C ATOM 25 C LIG 1 8.552 0.571 -0.834 0.00 0.00 +0.027 C ATOM 26 C LIG 1 7.385 -0.270 1.207 0.00 0.00 +0.027 C ATOM 27 C LIG 1 8.334 -1.890 -0.470 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.938 -0.746 -0.234 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.621 -0.185 0.274 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -3.289 -1.968 -0.747 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -2.594 -2.741 -1.392 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.718 -2.305 -0.488 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -5.263 -2.598 0.833 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -6.569 -2.912 0.949 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -7.447 -2.961 -0.246 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -8.637 -3.230 -0.147 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -6.837 -2.687 -1.444 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -7.429 -2.742 -2.265 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -5.506 -2.374 -1.573 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -4.348 -2.573 2.017 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.982 -1.304 2.329 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.939 -3.078 3.133 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.216 -3.290 1.824 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8