REMARK Name = BDB019575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 -0.739 0.835 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.549 -1.963 0.266 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.724 -2.073 -0.492 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.513 -0.927 -0.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.154 0.306 -0.109 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.984 0.388 0.661 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.114 -3.357 -1.086 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.127 -4.174 -0.552 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.875 -3.788 0.694 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -3.498 -5.356 -1.113 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -2.842 -5.750 -2.221 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -3.205 -6.916 -2.775 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -1.828 -5.027 -2.817 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -1.462 -3.815 -2.240 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.726 0.522 1.701 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.468 1.244 1.044 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.080 -0.695 1.641 0.00 0.00 +0.244 C ATOM 18 O LIG 1 1.499 -1.714 2.177 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.024 0.651 2.326 0.00 0.00 +0.140 C BRANCH 19 23 ATOM 20 C LIG 1 6.112 0.529 -0.700 0.00 0.00 +0.162 A ATOM 21 C LIG 1 5.653 1.770 -0.213 0.00 0.00 +0.162 A ATOM 22 C LIG 1 4.657 1.804 0.772 0.00 0.00 +0.054 A ATOM 23 C LIG 1 4.118 0.616 1.289 0.00 0.00 -0.027 A ATOM 24 C LIG 1 4.579 -0.610 0.795 0.00 0.00 +0.009 A ATOM 25 C LIG 1 5.568 -0.654 -0.189 0.00 0.00 +0.050 A BRANCH 20 27 ATOM 26 C LIG 1 7.605 -0.650 -2.144 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.083 0.582 -1.669 0.00 0.00 -0.491 OA ENDBRANCH 20 27 BRANCH 21 28 ATOM 28 O LIG 1 6.229 2.886 -0.770 0.00 0.00 -0.491 OA ATOM 29 C LIG 1 5.913 4.146 -0.199 0.00 0.00 +0.277 C ENDBRANCH 21 28 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.050 1.510 -0.282 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 N LIG 1 -4.140 1.438 0.668 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -3.831 1.147 1.592 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -5.035 2.439 0.794 0.00 0.00 +0.176 C ATOM 34 N LIG 1 -5.516 3.006 -0.341 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -5.719 2.329 -1.067 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -6.647 3.825 0.050 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -6.428 3.953 1.560 0.00 0.00 +0.163 C ATOM 38 N LIG 1 -5.483 2.865 1.938 0.00 0.00 -0.255 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9