REMARK Name = BDB035574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.327 -0.060 0.480 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.929 -0.006 0.285 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.163 -1.108 -0.118 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.830 -2.327 -0.308 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.206 -2.472 -0.087 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.921 -1.327 0.277 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.242 -1.005 -0.331 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.027 0.145 -0.193 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.738 1.285 0.121 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.408 -0.238 -0.514 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.545 0.550 -0.514 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.761 -0.054 -0.858 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.790 -1.433 -1.180 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.623 -2.221 -1.175 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.430 -1.590 -0.835 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.048 -2.149 -0.739 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.655 -3.687 -1.513 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.833 -3.990 -2.555 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.886 -4.151 -1.856 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.232 -4.462 -0.476 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.047 0.750 -0.862 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.869 0.372 0.284 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.303 0.471 1.128 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.204 0.985 0.416 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.162 2.525 0.316 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.680 2.426 -1.134 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.024 0.943 -0.891 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.918 0.429 1.639 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -3.973 3.168 1.964 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.681 2.670 0.534 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.185 1.244 0.949 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -3.943 1.698 2.430 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -5.738 1.040 0.643 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -6.377 1.143 -0.562 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.817 1.488 -1.840 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -7.670 0.784 -0.333 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -7.824 0.471 0.932 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.605 0.625 1.548 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -5.620 4.203 3.424 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.212 3.897 2.099 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.791 -3.707 -0.364 0.00 0.00 -0.343 N ATOM 42 H LIG 1 -3.159 -4.488 -0.200 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -5.191 -4.014 -0.073 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -6.021 -4.090 -1.354 0.00 0.00 +0.137 C BRANCH 44 45 ATOM 45 C LIG 1 -6.246 -2.776 -1.967 0.00 0.00 +0.064 C ATOM 46 N LIG 1 -6.456 -1.756 -2.482 0.00 0.00 -0.197 NA ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 12