REMARK Name = BDB035561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.412 -0.199 0.129 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.026 -0.482 0.097 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.040 0.450 0.459 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.471 1.714 0.876 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.831 2.041 0.964 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.774 1.087 0.572 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.340 0.110 0.387 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.419 0.927 0.739 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.460 2.063 1.174 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.641 0.150 0.496 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.957 0.532 0.688 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.960 -0.396 0.379 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.600 -1.673 -0.117 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.255 -2.047 -0.304 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.283 -1.103 0.014 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.794 -1.195 -0.079 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.879 -3.401 -0.842 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.929 -4.254 -0.974 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.296 -3.321 -2.069 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.977 -4.037 -0.043 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.420 -0.038 0.555 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.071 0.075 -0.750 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.621 0.824 -1.276 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.530 0.222 -0.640 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.168 -1.145 -0.263 0.00 0.00 +0.022 C ATOM 26 C LIG 1 10.159 -0.933 -1.427 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.109 -0.002 -2.070 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.001 1.480 0.066 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 -6.040 -2.668 0.284 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.510 -2.621 0.481 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.483 -1.289 -0.349 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.984 -1.139 0.064 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.322 -1.538 -1.912 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.431 -0.621 -2.922 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.718 0.784 -2.822 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.198 -1.305 -4.075 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.959 -2.565 -3.798 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.033 -2.712 -2.434 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -6.835 -4.492 1.666 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.823 -3.093 1.419 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.195 3.358 1.326 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.479 3.780 1.916 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.516 3.812 1.632 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -4.554 5.331 1.934 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -5.865 5.383 1.123 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -5.364 4.131 0.375 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10