REMARK Name = BDB050995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.516 -0.695 0.319 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.884 0.396 0.922 0.00 0.00 +0.027 A ATOM 3 C LIG 1 3.671 0.833 0.409 0.00 0.00 -0.038 A ATOM 4 C LIG 1 2.817 1.957 0.915 0.00 0.00 +0.040 C ATOM 5 C LIG 1 1.890 2.203 -0.287 0.00 0.00 +0.067 C ATOM 6 C LIG 1 1.756 0.850 -1.003 0.00 0.00 +0.216 C ATOM 7 C LIG 1 0.539 0.078 -0.557 0.00 0.00 +0.273 C ATOM 8 O LIG 1 0.254 -0.277 0.577 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -0.201 -0.134 -1.673 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.371 0.453 -2.744 0.00 0.00 +0.411 C ATOM 11 O LIG 1 -0.078 0.472 -3.879 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 1.562 1.021 -2.404 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 3.068 0.195 -0.681 0.00 0.00 +0.008 A ATOM 14 C LIG 1 3.681 -0.884 -1.293 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.911 -1.322 -0.790 0.00 0.00 +0.024 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 9.613 -1.250 2.966 0.00 0.00 +0.129 C ATOM 17 N LIG 1 8.691 -1.515 1.889 0.00 0.00 -0.302 N ATOM 18 H LIG 1 9.104 -1.652 0.979 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 7.470 -0.863 1.873 0.00 0.00 +0.304 C ATOM 20 N LIG 1 6.758 -1.208 0.744 0.00 0.00 -0.269 N ATOM 21 H LIG 1 7.104 -2.019 0.255 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 7.115 -0.107 2.767 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 -1.525 -0.714 -1.670 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -2.553 0.385 -1.360 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -3.895 0.010 -1.235 0.00 0.00 -0.284 N ATOM 26 O LIG 1 -2.186 1.553 -1.197 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.418 -1.338 -1.630 0.00 0.00 +0.177 C ATOM 28 C LIG 1 -5.516 -1.860 -0.702 0.00 0.00 +0.037 C BRANCH 27 29 ATOM 29 C LIG 1 -4.880 -1.415 -3.101 0.00 0.00 +0.408 C ATOM 30 F LIG 1 -5.173 -2.689 -3.446 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -3.902 -0.990 -3.932 0.00 0.00 -0.169 F ATOM 32 F LIG 1 -5.977 -0.663 -3.330 0.00 0.00 -0.169 F ENDBRANCH 27 29 ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 C LIG 1 -4.863 1.087 -0.966 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 -5.295 1.152 0.483 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -6.660 1.181 0.812 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.069 1.254 2.145 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.122 1.312 3.164 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.764 1.304 2.852 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.353 1.231 1.519 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 7