REMARK Name = BDB038963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.902 1.434 1.592 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.114 0.343 1.269 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.811 0.616 0.672 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.888 -0.575 0.606 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.299 -1.863 1.018 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.415 -2.949 0.961 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.114 -2.809 0.469 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.721 -1.535 0.044 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.444 -1.024 -0.496 0.00 0.00 -0.307 N ATOM 10 C LIG 1 -0.263 0.334 -0.680 0.00 0.00 +0.200 A ATOM 11 N LIG 1 0.958 0.691 -0.363 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.685 -2.058 1.583 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.576 -0.438 0.106 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.657 -0.996 1.078 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.515 2.596 1.549 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.252 1.141 -1.161 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -0.765 2.226 -2.039 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -1.917 3.155 -2.413 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -2.481 3.850 -1.165 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.263 3.025 0.109 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -2.288 1.531 -0.186 0.00 0.00 +0.109 C BRANCH 19 22 ATOM 22 C LIG 1 -1.918 5.234 -0.944 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.496 6.144 -0.371 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.655 5.396 -1.373 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.419 6.308 -1.103 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.001 2.178 2.318 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.161 1.077 1.969 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.651 -1.773 -0.848 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -1.370 -2.842 -1.909 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 C LIG 1 -2.333 -2.316 0.411 0.00 0.00 +0.168 C BRANCH 30 31 ATOM 31 N LIG 1 -3.719 -2.682 0.179 0.00 0.00 -0.269 N ATOM 32 N LIG 1 -4.023 -3.929 -0.216 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -5.354 -3.916 -0.320 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.913 -2.664 0.013 0.00 0.00 +0.092 A ATOM 35 C LIG 1 -4.815 -1.885 0.337 0.00 0.00 +0.120 A BRANCH 34 36 ATOM 36 C LIG 1 -7.348 -2.304 0.006 0.00 0.00 +0.420 C ATOM 37 F LIG 1 -7.751 -1.812 1.205 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.147 -3.365 -0.274 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -7.621 -1.350 -0.921 0.00 0.00 -0.166 F ENDBRANCH 34 36 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 8