REMARK Name = BDB040249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 -0.404 0.356 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.119 -0.722 0.365 0.00 0.00 +0.048 A ATOM 3 C LIG 1 1.084 0.126 -0.189 0.00 0.00 +0.132 A ATOM 4 N LIG 1 0.728 1.284 -0.761 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -0.570 1.619 -0.773 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -1.574 0.828 -0.237 0.00 0.00 +0.071 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.453 -0.216 -0.158 0.00 0.00 -0.248 N ATOM 8 C LIG 1 3.476 0.567 -0.692 0.00 0.00 +0.253 C ATOM 9 O LIG 1 3.465 1.635 -1.276 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.730 -0.152 -0.429 0.00 0.00 +0.042 A ATOM 11 C LIG 1 6.021 0.212 -0.762 0.00 0.00 +0.013 A ATOM 12 C LIG 1 7.050 -0.655 -0.396 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.768 -1.854 0.286 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.447 -2.213 0.619 0.00 0.00 +0.060 A ATOM 15 C LIG 1 4.434 -1.333 0.245 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.957 -1.430 0.455 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.134 -3.491 1.348 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.521 -3.263 2.542 0.00 0.00 -0.166 F ATOM 19 F LIG 1 6.227 -4.252 1.623 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.285 -4.288 0.643 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.378 -1.433 1.018 0.00 0.00 +0.049 C ATOM 22 C LIG 1 -2.043 -1.890 2.474 0.00 0.00 +0.174 C ATOM 23 O LIG 1 -1.423 -3.107 1.963 0.00 0.00 -0.378 OA ATOM 24 C LIG 1 -2.139 -2.944 0.709 0.00 0.00 +0.174 C BRANCH 21 25 ATOM 25 C LIG 1 -3.810 -0.927 0.763 0.00 0.00 +0.092 C BRANCH 25 28 ATOM 26 C LIG 1 -5.727 -2.696 -0.961 0.00 0.00 +0.151 C ATOM 27 N LIG 1 -5.752 -2.550 0.469 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -4.924 -1.787 1.254 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -5.310 -1.912 2.507 0.00 0.00 -0.135 NA ATOM 30 N LIG 1 -6.373 -2.780 2.548 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -6.629 -3.153 1.317 0.00 0.00 +0.224 A ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 O LIG 1 -0.969 2.814 -1.336 0.00 0.00 -0.473 OA BRANCH 32 33 ATOM 33 C LIG 1 0.103 3.590 -1.891 0.00 0.00 +0.175 C ATOM 34 C LIG 1 0.791 4.439 -0.823 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -0.185 5.580 -0.555 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -1.011 5.738 -1.831 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.516 4.659 -2.791 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7