REMARK Name = BDB054053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.544 -0.930 0.178 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.299 -2.323 0.263 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.509 -2.684 -0.833 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.083 -3.983 -1.049 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.466 -4.968 -0.125 0.00 0.00 +0.057 A ATOM 6 C LIG 1 1.280 -4.609 0.973 0.00 0.00 +0.014 A ATOM 7 N LIG 1 0.267 -1.537 -1.596 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.700 -3.286 1.173 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.875 -0.428 -0.964 0.00 0.00 +0.336 A ATOM 10 O LIG 1 0.767 0.724 -1.359 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.875 3.651 1.801 0.00 0.00 +0.124 A ATOM 12 C LIG 1 3.846 2.605 2.726 0.00 0.00 +0.095 A ATOM 13 C LIG 1 3.264 1.409 2.313 0.00 0.00 +0.173 A ATOM 14 C LIG 1 2.700 1.178 1.068 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.232 -0.185 1.138 0.00 0.00 +0.192 A ATOM 16 N LIG 1 2.561 -0.700 2.337 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 2.762 2.243 0.145 0.00 0.00 +0.019 A ATOM 18 O LIG 1 3.173 0.288 3.061 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 3.342 3.469 0.526 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 4.524 5.901 1.374 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.464 4.795 2.267 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C LIG 1 0.049 -6.405 -0.328 0.00 0.00 +0.417 C ATOM 23 F LIG 1 0.962 -7.107 -1.054 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -1.132 -6.527 -0.996 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -0.110 -7.088 0.839 0.00 0.00 -0.166 F ENDBRANCH 5 22 BRANCH 7 26 ATOM 26 C LIG 1 -0.631 -1.440 -2.723 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.074 -1.284 -2.294 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -2.486 -0.107 -1.642 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -3.788 0.042 -1.157 0.00 0.00 +0.140 A ATOM 30 C LIG 1 -4.704 -0.997 -1.377 0.00 0.00 +0.083 A ATOM 31 CL LIG 1 -6.341 -0.886 -0.831 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -4.318 -2.158 -2.053 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -3.006 -2.305 -2.504 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 O LIG 1 -4.239 1.130 -0.458 0.00 0.00 -0.476 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.362 2.230 -0.224 0.00 0.00 +0.278 C ATOM 36 C LIG 1 -4.242 3.378 0.269 0.00 0.00 +0.064 C BRANCH 35 37 ATOM 37 C LIG 1 -2.262 1.974 0.817 0.00 0.00 +0.346 C ATOM 38 O LIG 1 -2.066 0.956 1.463 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.421 3.025 0.951 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -0.756 2.717 1.605 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 9