REMARK Name = BDB039959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.620 -0.654 -1.419 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.033 0.172 -0.499 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.310 0.588 0.594 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.334 0.520 -1.082 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.341 1.299 -0.541 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.512 1.470 -1.292 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.626 0.846 -2.559 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.587 0.063 -3.099 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.438 -0.088 -2.328 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.189 -0.858 -2.614 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.911 -1.712 0.127 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.642 -1.114 -0.079 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.898 -1.259 -1.261 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.455 -2.034 -2.284 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.704 -2.634 -2.128 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.417 -2.472 -0.940 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.706 -1.524 1.520 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.858 -1.783 2.798 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.892 -2.622 3.366 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.539 -2.710 2.073 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.437 -0.172 1.565 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.705 0.144 2.870 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.797 1.779 2.029 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.738 0.749 1.025 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.709 -0.127 0.781 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.062 -0.901 -0.228 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.319 -0.536 -0.639 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.715 0.452 0.126 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.724 -0.611 -4.437 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.643 -0.393 -5.237 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.831 -1.963 -4.324 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.805 -0.202 -5.152 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.663 2.292 -0.748 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.811 1.447 -0.414 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.917 2.260 0.143 0.00 0.00 +0.095 C ATOM 36 C LIG 1 -7.124 1.157 1.220 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -8.152 0.092 0.827 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -5.646 0.790 0.904 0.00 0.00 +0.095 C BRANCH 36 39 ATOM 39 C LIG 1 -7.373 1.724 2.613 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -7.310 0.692 3.592 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -6.397 0.357 3.620 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9