REMARK Name = BDB053828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.272 2.397 -0.214 0.00 0.00 +0.164 A ATOM 2 C LIG 1 1.549 1.427 -1.177 0.00 0.00 +0.167 A ATOM 3 F LIG 1 0.900 1.398 -2.349 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.532 0.461 -0.957 0.00 0.00 +0.065 A ATOM 5 C LIG 1 3.268 0.455 0.233 0.00 0.00 +0.036 A ATOM 6 C LIG 1 3.007 1.437 1.191 0.00 0.00 +0.027 A ATOM 7 C LIG 1 2.021 2.406 0.965 0.00 0.00 +0.051 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 4.238 -0.553 0.385 0.00 0.00 -0.285 N ATOM 9 H LIG 1 4.348 -1.199 -0.391 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.096 -0.740 1.448 0.00 0.00 +0.232 C ATOM 11 O LIG 1 5.204 -0.061 2.459 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 6.000 -1.922 1.278 0.00 0.00 +0.123 C ATOM 13 C LIG 1 6.111 -2.913 2.438 0.00 0.00 +0.027 C ATOM 14 C LIG 1 5.356 -3.308 1.208 0.00 0.00 +0.027 C BRANCH 12 15 ATOM 15 C LIG 1 7.225 -1.675 0.450 0.00 0.00 +0.232 C ATOM 16 N LIG 1 8.257 -1.099 1.163 0.00 0.00 -0.285 N ATOM 17 H LIG 1 8.037 -0.867 2.126 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 7.195 -1.968 -0.737 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 9.515 -0.751 0.729 0.00 0.00 +0.029 C ATOM 20 C LIG 1 10.367 -0.105 1.714 0.00 0.00 +0.021 C ATOM 21 C LIG 1 11.564 0.409 1.397 0.00 0.00 +0.012 C ATOM 22 C LIG 1 12.131 0.352 0.010 0.00 0.00 +0.193 C ATOM 23 F LIG 1 13.434 -0.047 0.073 0.00 0.00 -0.241 F ATOM 24 C LIG 1 11.383 -0.596 -0.940 0.00 0.00 +0.070 C ATOM 25 C LIG 1 9.995 -0.988 -0.503 0.00 0.00 -0.001 C ENDBRANCH 16 19 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 1 26 ATOM 26 O LIG 1 0.333 3.400 -0.320 0.00 0.00 -0.452 OA BRANCH 26 32 ATOM 27 C LIG 1 -2.934 0.877 1.012 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -4.017 0.719 0.133 0.00 0.00 +0.164 A ATOM 29 C LIG 1 -4.003 1.381 -1.099 0.00 0.00 +0.077 A ATOM 30 C LIG 1 -2.942 2.185 -1.493 0.00 0.00 +0.078 A ATOM 31 C LIG 1 -1.843 2.334 -0.626 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -0.788 3.152 -1.083 0.00 0.00 +0.139 A ATOM 33 C LIG 1 -0.872 3.817 -2.300 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -1.996 3.600 -3.065 0.00 0.00 +0.115 A ATOM 35 N LIG 1 -3.016 2.800 -2.687 0.00 0.00 -0.255 NA ATOM 36 C LIG 1 -1.861 1.686 0.631 0.00 0.00 +0.063 A BRANCH 27 38 ATOM 37 C LIG 1 -1.894 0.260 3.074 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -3.020 0.213 2.209 0.00 0.00 -0.491 OA ENDBRANCH 27 38 BRANCH 28 39 ATOM 39 O LIG 1 -5.043 -0.075 0.580 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.073 -0.470 -0.328 0.00 0.00 +0.230 C BRANCH 40 41 ATOM 41 C LIG 1 -7.235 0.521 -0.272 0.00 0.00 +0.056 C BRANCH 41 42 ATOM 42 C LIG 1 -8.346 0.190 -1.274 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 N LIG 1 -8.950 -1.136 -1.087 0.00 0.00 -0.298 NA ATOM 44 C LIG 1 -9.625 -1.259 0.227 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -10.727 -2.329 0.214 0.00 0.00 +0.175 C ATOM 46 O LIG 1 -11.795 -2.010 -0.689 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 -11.364 -1.237 -1.818 0.00 0.00 +0.175 C ATOM 48 C LIG 1 -9.889 -1.470 -2.182 0.00 0.00 +0.112 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 32 ENDBRANCH 1 26 TORSDOF 12