REMARK Name = BDB055944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.856 0.004 0.238 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.030 0.907 -0.430 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.317 0.599 -0.665 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.861 -0.625 -0.265 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.037 -1.512 0.435 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.309 -1.208 0.673 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 3.533 2.418 -0.250 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.951 1.372 0.230 0.00 0.00 +0.248 C ATOM 9 N LIG 1 3.222 0.231 0.510 0.00 0.00 -0.282 N ATOM 10 H LIG 1 3.690 -0.505 1.021 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 5.393 1.302 0.594 0.00 0.00 +0.040 A ATOM 12 C LIG 1 6.141 0.126 0.429 0.00 0.00 +0.025 A ATOM 13 C LIG 1 7.504 0.090 0.778 0.00 0.00 +0.058 A ATOM 14 C LIG 1 8.107 1.256 1.271 0.00 0.00 +0.050 A ATOM 15 C LIG 1 7.359 2.421 1.413 0.00 0.00 +0.125 A ATOM 16 F LIG 1 7.952 3.526 1.882 0.00 0.00 -0.205 F ATOM 17 C LIG 1 6.013 2.458 1.077 0.00 0.00 +0.051 A BRANCH 13 18 ATOM 18 C LIG 1 8.314 -1.167 0.580 0.00 0.00 +0.418 C ATOM 19 F LIG 1 7.574 -2.297 0.760 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.364 -1.269 1.439 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.835 -1.254 -0.673 0.00 0.00 -0.166 F ENDBRANCH 13 18 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 N LIG 1 -2.228 -0.932 -0.445 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -2.431 -1.903 -0.212 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.083 -0.527 -1.510 0.00 0.00 +0.044 A ATOM 25 C LIG 1 -4.475 -0.353 -1.316 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -5.225 -0.175 -2.492 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -6.612 -0.124 -2.435 0.00 0.00 -0.306 N ATOM 28 H LIG 1 -7.097 -0.043 -3.317 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -7.356 -0.264 -1.301 0.00 0.00 +0.258 A ATOM 30 C LIG 1 -6.616 -0.355 -0.018 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -7.363 -0.385 1.171 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -6.716 -0.381 2.401 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.330 -0.324 2.438 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.589 -0.300 1.248 0.00 0.00 +0.009 A ATOM 35 O LIG 1 -8.581 -0.293 -1.338 0.00 0.00 -0.267 OA ATOM 36 N LIG 1 -4.726 -0.096 -3.745 0.00 0.00 -0.237 NA ATOM 37 C LIG 1 -3.398 -0.232 -3.876 0.00 0.00 +0.115 A ATOM 38 C LIG 1 -5.204 -0.352 -0.017 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -2.555 -0.469 -2.811 0.00 0.00 +0.043 A ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 5