REMARK Name = BDB025617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.421 1.407 0.341 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.044 0.121 -0.114 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.307 -0.233 -0.195 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.321 0.673 0.173 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.921 1.943 0.617 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.839 2.849 0.991 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.421 2.312 0.702 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.112 4.069 0.774 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -4.779 3.805 1.311 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -3.718 4.073 0.317 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.216 2.841 -0.470 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -2.802 1.720 0.414 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.264 1.853 1.820 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.696 2.427 1.845 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.741 0.294 0.091 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.214 -0.927 0.568 0.00 0.00 +0.121 A ATOM 17 N LIG 1 4.507 -1.339 0.521 0.00 0.00 -0.240 NA ATOM 18 C LIG 1 5.426 -0.512 -0.015 0.00 0.00 +0.121 A ATOM 19 C LIG 1 5.043 0.724 -0.535 0.00 0.00 +0.044 A ATOM 20 C LIG 1 3.706 1.126 -0.478 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 N LIG 1 6.775 -0.912 -0.092 0.00 0.00 -0.311 N ATOM 22 C LIG 1 6.974 -2.329 0.289 0.00 0.00 +0.134 C ATOM 23 C LIG 1 8.453 -2.707 0.108 0.00 0.00 +0.178 C ATOM 24 O LIG 1 9.313 -1.852 0.881 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 9.136 -0.484 0.480 0.00 0.00 +0.178 C ATOM 26 C LIG 1 7.681 -0.019 0.663 0.00 0.00 +0.134 C ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 27 ATOM 27 N LIG 1 -2.111 -0.730 -0.473 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.014 -0.273 -0.348 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -2.048 -2.007 -0.968 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -1.045 -2.670 -1.196 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.391 -2.568 -1.294 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -4.414 -2.881 -0.301 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -5.586 -3.408 -0.710 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.843 -3.666 -2.148 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.911 -4.125 -2.529 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.813 -3.355 -3.000 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.977 -3.551 -3.982 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.613 -2.828 -2.592 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -4.121 -2.640 1.146 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -5.066 -3.179 1.960 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.097 -1.312 1.425 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.934 -3.159 1.536 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6