REMARK Name = BDB040130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.420 -0.174 -1.708 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.672 1.128 -2.202 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.775 2.192 -1.978 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.619 1.911 -1.255 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.494 2.815 -0.864 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.418 1.937 -0.145 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.087 0.634 -0.066 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.360 -0.369 0.460 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.373 0.630 -0.775 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.246 -0.421 -0.981 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.655 2.403 0.381 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.572 1.535 0.995 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.814 1.958 1.532 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.101 3.328 1.419 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.216 4.215 0.809 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.004 3.755 0.295 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.819 0.916 2.234 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.179 -0.046 3.275 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.304 0.147 4.174 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.633 1.377 3.472 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.663 0.111 1.227 0.00 0.00 +0.249 C ATOM 22 F LIG 1 -4.804 -0.404 0.298 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.758 0.878 0.556 0.00 0.00 +0.173 A ATOM 24 N LIG 1 -7.874 0.334 -0.074 0.00 0.00 -0.283 N ATOM 25 C LIG 1 -8.662 1.430 -0.349 0.00 0.00 +0.230 A ATOM 26 N LIG 1 -8.087 2.537 0.048 0.00 0.00 -0.137 NA ATOM 27 N LIG 1 -6.897 2.193 0.612 0.00 0.00 -0.131 NA BRANCH 24 28 ATOM 28 C LIG 1 -8.221 -1.016 -0.376 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -7.250 -2.009 -0.543 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -7.624 -3.325 -0.839 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -8.967 -3.662 -0.977 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.941 -2.682 -0.827 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -9.574 -1.365 -0.533 0.00 0.00 +0.026 A ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 3.044 3.577 -2.501 0.00 0.00 +0.418 C ATOM 35 F LIG 1 2.108 3.975 -3.406 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.027 4.514 -1.514 0.00 0.00 -0.166 F ATOM 37 F LIG 1 4.248 3.704 -3.122 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 4.407 -1.299 -1.961 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 5.885 -0.931 -0.010 0.00 0.00 +0.074 C ATOM 40 N LIG 1 4.957 -1.863 -0.721 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 5.636 -3.152 -0.983 0.00 0.00 +0.100 C ATOM 42 C LIG 1 7.029 -3.038 -1.644 0.00 0.00 +0.099 C ATOM 43 N LIG 1 7.925 -2.129 -0.909 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 9.204 -1.985 -1.599 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.269 -0.823 -0.727 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 6.874 -0.348 2.296 0.00 0.00 +0.009 C ATOM 47 C LIG 1 6.004 -1.331 1.501 0.00 0.00 +0.001 C ATOM 48 C LIG 1 4.623 -1.406 2.170 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9