REMARK Name = BDB020061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.166 -0.334 -0.256 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.639 -1.453 0.443 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.605 -1.308 1.450 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.071 -0.020 1.755 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.615 1.108 1.054 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.663 0.938 0.039 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.120 -2.482 2.168 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -3.377 -3.062 1.895 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -3.810 -4.205 2.581 0.00 0.00 +0.052 A ATOM 10 C LIG 1 -2.989 -4.770 3.546 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -3.401 -5.862 4.204 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -1.748 -4.222 3.841 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -1.315 -3.084 3.155 0.00 0.00 +0.012 A BRANCH 8 14 ATOM 14 C LIG 1 -4.292 -2.495 0.879 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -4.763 -1.372 0.977 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 -4.593 -3.325 -0.164 0.00 0.00 -0.325 N ATOM 17 H LIG 1 -4.108 -4.196 -0.327 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -5.149 -2.939 -0.916 0.00 0.00 +0.145 HD ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 1.832 -1.410 -1.112 0.00 0.00 -0.307 N ATOM 20 H LIG 1 1.940 -1.772 -0.174 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.844 -0.473 -1.336 0.00 0.00 +0.244 C ATOM 22 O LIG 1 0.792 0.241 -2.330 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 2.989 -1.492 -1.976 0.00 0.00 +0.140 C BRANCH 23 28 ATOM 24 C LIG 1 5.210 1.367 -0.795 0.00 0.00 +0.124 A ATOM 25 C LIG 1 6.272 0.660 -0.228 0.00 0.00 +0.091 A ATOM 26 C LIG 1 6.293 -0.737 -0.225 0.00 0.00 +0.124 A ATOM 27 C LIG 1 5.229 -1.438 -0.796 0.00 0.00 +0.051 A ATOM 28 C LIG 1 4.155 -0.745 -1.379 0.00 0.00 -0.023 A ATOM 29 C LIG 1 4.158 0.660 -1.375 0.00 0.00 +0.051 A BRANCH 24 31 ATOM 30 C LIG 1 4.205 3.485 -1.189 0.00 0.00 +0.277 C ATOM 31 O LIG 1 5.317 2.728 -0.720 0.00 0.00 -0.495 OA ENDBRANCH 24 31 BRANCH 26 32 ATOM 32 O LIG 1 7.394 -1.291 0.368 0.00 0.00 -0.495 OA ATOM 33 C LIG 1 7.506 -2.708 0.330 0.00 0.00 +0.277 C ENDBRANCH 26 32 ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 5 34 ATOM 34 C LIG 1 -2.177 2.480 1.352 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 N LIG 1 -3.039 2.919 0.283 0.00 0.00 -0.298 N ATOM 36 C LIG 1 -2.703 3.832 -0.676 0.00 0.00 +0.178 C ATOM 37 N LIG 1 -1.602 4.487 -0.716 0.00 0.00 -0.272 NA ATOM 38 H LIG 1 -1.624 5.108 -1.524 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 -3.751 3.896 -1.568 0.00 0.00 -0.305 N ATOM 40 C LIG 1 -3.612 4.359 -2.930 0.00 0.00 +0.132 C ATOM 41 C LIG 1 -4.709 2.810 -1.326 0.00 0.00 +0.126 C ATOM 42 C LIG 1 -4.351 2.330 0.087 0.00 0.00 +0.127 C ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9