REMARK Name = BDB022545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.853 1.597 -0.595 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.928 0.528 -0.615 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.446 0.783 -0.623 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.940 2.101 -0.610 0.00 0.00 -0.012 A ATOM 5 C LIG 1 0.009 3.153 -0.586 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.368 2.907 -0.578 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.480 3.082 -0.218 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.163 1.665 -0.383 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.338 1.158 0.739 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.857 1.614 0.729 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.238 1.282 -0.577 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.985 1.869 -1.713 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.463 1.408 -1.663 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.390 2.363 -0.611 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.992 3.283 -1.474 0.00 0.00 +0.221 A ATOM 16 F LIG 1 2.228 3.958 -2.350 0.00 0.00 -0.183 F ATOM 17 N LIG 1 4.317 3.562 -1.511 0.00 0.00 -0.227 NA ATOM 18 C LIG 1 5.102 2.881 -0.651 0.00 0.00 +0.118 A ATOM 19 C LIG 1 4.635 1.929 0.247 0.00 0.00 -0.015 A ATOM 20 C LIG 1 3.254 1.691 0.267 0.00 0.00 +0.019 A BRANCH 19 21 ATOM 21 C LIG 1 5.583 1.238 1.198 0.00 0.00 +0.121 C BRANCH 21 22 ATOM 22 N LIG 1 5.291 -0.189 1.387 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 5.590 -1.012 0.193 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.927 -1.765 0.284 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.014 -2.641 1.417 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.176 -2.236 2.508 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.001 -0.713 2.574 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -1.498 -0.763 -0.631 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.516 -0.719 -0.629 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.859 -1.975 -0.674 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.346 -2.187 -0.723 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.812 -3.121 -0.718 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.690 -3.498 0.385 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.502 -4.565 0.242 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -3.510 -5.349 -1.018 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -4.254 -6.311 -1.160 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -2.638 -4.926 -1.988 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -2.629 -5.471 -2.843 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -1.802 -3.846 -1.848 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.636 -2.713 1.658 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.375 -2.548 2.121 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.177 -1.478 1.501 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.339 -3.307 2.659 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7