REMARK Name = BDB052068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 1.136 2.437 0.00 0.00 +0.235 A ATOM 2 O LIG 1 1.023 2.360 1.936 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -0.172 2.147 1.294 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.469 0.802 1.426 0.00 0.00 +0.119 A ATOM 5 N LIG 1 0.498 0.179 2.188 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.785 3.331 0.711 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.168 3.540 0.784 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -2.756 4.680 0.219 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.968 5.634 -0.423 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -0.586 5.434 -0.490 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.001 4.297 0.074 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -2.402 6.784 -1.014 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.791 7.064 -0.977 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.497 6.106 -1.615 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -4.231 7.179 0.294 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -4.013 8.239 -1.607 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.601 0.086 0.886 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.227 -0.900 1.634 0.00 0.00 +0.123 A ATOM 19 N LIG 1 -3.301 -1.618 1.216 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 -3.782 -1.393 -0.025 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -3.201 -0.420 -0.843 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -2.103 0.316 -0.391 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 N LIG 1 -4.902 -2.111 -0.487 0.00 0.00 -0.311 N ATOM 24 C LIG 1 -5.533 -2.933 0.572 0.00 0.00 +0.134 C ATOM 25 C LIG 1 -6.786 -3.623 0.011 0.00 0.00 +0.178 C ATOM 26 O LIG 1 -6.472 -4.433 -1.136 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -5.893 -3.620 -2.169 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -4.610 -2.918 -1.692 0.00 0.00 +0.134 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.649 1.058 3.193 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 O LIG 1 3.743 1.367 2.322 0.00 0.00 -0.483 OA BRANCH 30 36 ATOM 31 C LIG 1 3.902 -3.256 0.472 0.00 0.00 +0.047 C ATOM 32 C LIG 1 4.484 -1.879 0.649 0.00 0.00 -0.005 A ATOM 33 C LIG 1 5.699 -1.530 0.033 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.208 -0.242 0.205 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.514 0.691 0.982 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.312 0.354 1.603 0.00 0.00 +0.122 A ATOM 37 C LIG 1 3.796 -0.929 1.428 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 6.296 -2.519 -0.702 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 7.472 -2.182 -1.425 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 7.979 -3.360 -2.235 0.00 0.00 +0.343 C ATOM 41 O LIG 1 9.151 -3.587 -2.497 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 7.010 -4.154 -2.733 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 7.493 -4.849 -3.225 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12