REMARK Name = BDB002590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.647 0.607 -2.897 0.00 0.00 +0.061 C ATOM 2 C LIG 1 -0.703 0.493 -1.725 0.00 0.00 +0.031 C ATOM 3 C LIG 1 -1.164 1.069 -0.402 0.00 0.00 +0.154 C ATOM 4 C LIG 1 0.016 1.383 0.531 0.00 0.00 +0.073 C ATOM 5 C LIG 1 1.157 0.427 0.305 0.00 0.00 +0.025 C ATOM 6 C LIG 1 2.131 0.222 1.415 0.00 0.00 +0.162 C ATOM 7 C LIG 1 3.362 -0.608 1.147 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.020 -1.766 0.218 0.00 0.00 +0.068 C ATOM 9 C LIG 1 2.410 -1.242 -1.086 0.00 0.00 +0.067 C ATOM 10 O LIG 1 1.949 0.755 2.508 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 1.293 -0.251 -0.848 0.00 0.00 +0.049 C ATOM 12 N LIG 1 0.436 -0.104 -1.913 0.00 0.00 -0.260 NA ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 0.471 2.839 0.401 0.00 0.00 -0.038 A ATOM 14 C LIG 1 0.458 3.671 1.534 0.00 0.00 +0.016 A ATOM 15 C LIG 1 0.866 5.014 1.458 0.00 0.00 +0.055 A ATOM 16 C LIG 1 1.309 5.519 0.228 0.00 0.00 +0.012 A ATOM 17 C LIG 1 1.336 4.703 -0.902 0.00 0.00 +0.001 A ATOM 18 C LIG 1 0.923 3.373 -0.816 0.00 0.00 +0.004 A BRANCH 15 19 ATOM 19 C LIG 1 0.869 5.888 2.688 0.00 0.00 +0.417 C ATOM 20 F LIG 1 2.075 5.894 3.319 0.00 0.00 -0.166 F ATOM 21 F LIG 1 0.588 7.193 2.411 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -0.044 5.507 3.625 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 4 13 BRANCH 8 23 ATOM 23 C LIG 1 4.218 -2.617 -0.050 0.00 0.00 +0.109 A ATOM 24 O LIG 1 4.114 -3.927 0.312 0.00 0.00 -0.468 OA ATOM 25 C LIG 1 5.290 -4.524 -0.008 0.00 0.00 +0.195 A ATOM 26 C LIG 1 6.152 -3.615 -0.573 0.00 0.00 +0.041 A ATOM 27 C LIG 1 5.461 -2.380 -0.602 0.00 0.00 +0.045 A ENDBRANCH 8 23 BRANCH 3 28 ATOM 28 C LIG 1 -2.144 0.171 0.314 0.00 0.00 +0.317 C ATOM 29 O LIG 1 -3.086 0.603 0.967 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.815 -1.141 0.182 0.00 0.00 -0.462 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.773 -2.091 0.687 0.00 0.00 +0.263 C BRANCH 31 32 ATOM 32 C LIG 1 -3.615 -2.621 -0.483 0.00 0.00 +0.156 C ATOM 33 O LIG 1 -4.358 -1.535 -1.075 0.00 0.00 -0.373 OA ATOM 34 C LIG 1 -5.748 -1.696 -0.759 0.00 0.00 +0.160 C ATOM 35 C LIG 1 -5.843 -2.789 0.283 0.00 0.00 +0.031 C ATOM 36 C LIG 1 -4.646 -3.647 -0.045 0.00 0.00 +0.037 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 3 28 TORSDOF 7