REMARK Name = BDB040022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.212 -1.117 -1.077 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.405 -1.269 -2.231 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.000 -1.230 -2.166 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.426 -1.033 -0.913 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.014 -0.938 -0.526 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.970 -0.729 0.916 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.349 -0.695 1.383 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.801 -0.544 2.503 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.222 -0.887 0.217 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.604 -0.926 0.171 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.149 -0.586 1.700 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.422 -0.645 1.101 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.631 -0.514 1.829 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.508 -0.300 3.212 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.262 -0.237 3.831 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.095 -0.382 3.080 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.068 -0.578 1.102 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.261 -1.692 0.024 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.571 -2.015 0.571 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.176 -1.399 1.824 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.522 0.849 0.746 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.173 1.366 1.835 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.334 1.009 -0.493 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.698 1.121 -0.569 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.654 1.137 0.504 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.994 1.236 -1.893 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.887 1.214 -2.595 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.842 1.080 -1.717 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.147 -1.374 -3.396 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.537 -0.232 -3.683 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.800 -2.343 -3.253 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.843 -1.693 -4.520 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.724 -1.167 -1.193 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 7.520 1.265 -0.762 0.00 0.00 +0.017 C ATOM 35 C LIG 1 7.654 -0.161 -1.316 0.00 0.00 +0.021 C ATOM 36 C LIG 1 6.661 -0.408 -2.455 0.00 0.00 +0.085 C ATOM 37 N LIG 1 5.260 -0.138 -2.100 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.121 1.229 -1.572 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.054 1.550 -0.401 0.00 0.00 +0.021 C BRANCH 34 40 ATOM 40 C LIG 1 8.451 1.498 0.433 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 8.957 0.807 2.630 0.00 0.00 +0.193 C ATOM 42 O LIG 1 8.124 0.605 1.496 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 9