REMARK Name = BDB055945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.733 0.217 -0.494 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.946 -0.845 -0.055 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.450 -0.796 -0.181 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.086 0.301 -0.770 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.294 1.381 -1.173 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.100 1.335 -1.047 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 3.632 -1.819 0.525 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.983 -0.729 0.083 0.00 0.00 +0.251 C ATOM 9 N LIG 1 3.141 0.252 -0.407 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.575 1.101 -0.754 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 5.449 -0.425 0.065 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.979 0.770 -0.425 0.00 0.00 +0.136 A ATOM 13 F LIG 1 5.182 1.730 -0.919 0.00 0.00 -0.205 F ATOM 14 C LIG 1 7.355 1.008 -0.421 0.00 0.00 +0.051 A ATOM 15 C LIG 1 8.241 0.047 0.085 0.00 0.00 +0.058 A ATOM 16 C LIG 1 7.718 -1.159 0.570 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.337 -1.391 0.563 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 9.731 0.296 0.068 0.00 0.00 +0.418 C ATOM 19 F LIG 1 10.295 -0.051 -1.120 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.402 -0.402 1.024 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.048 1.605 0.267 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 N LIG 1 -2.493 0.393 -0.858 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -2.782 1.189 -1.426 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.427 -0.665 -1.044 0.00 0.00 +0.044 A ATOM 25 C LIG 1 -4.744 -0.590 -0.528 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -5.620 -1.595 -0.975 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -6.966 -1.550 -0.636 0.00 0.00 -0.306 N ATOM 28 H LIG 1 -7.554 -2.273 -1.025 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -7.557 -0.565 0.099 0.00 0.00 +0.258 A ATOM 30 C LIG 1 -6.665 0.469 0.679 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -7.237 1.428 1.532 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -6.431 2.363 2.169 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.058 2.324 1.970 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.493 1.367 1.114 0.00 0.00 +0.009 A ATOM 35 O LIG 1 -8.768 -0.547 0.289 0.00 0.00 -0.267 OA ATOM 36 N LIG 1 -5.293 -2.628 -1.782 0.00 0.00 -0.237 NA ATOM 37 C LIG 1 -4.027 -2.676 -2.220 0.00 0.00 +0.115 A ATOM 38 C LIG 1 -5.279 0.434 0.412 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -3.082 -1.723 -1.904 0.00 0.00 +0.043 A ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 5