REMARK Name = BDB025803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.267 -1.265 0.241 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.594 -0.039 0.018 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.813 -0.014 0.041 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.587 -1.165 0.291 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.893 -2.358 0.510 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.559 -3.495 0.763 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.497 -2.412 0.484 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.605 -3.596 -1.067 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.743 -2.070 -0.954 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.529 -1.570 0.199 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.881 -2.100 0.282 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.807 -1.526 1.493 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.688 -2.860 2.246 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.405 -0.860 1.366 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.651 -1.453 0.249 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.339 -1.401 -1.050 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.056 -1.104 0.316 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.769 -0.069 0.888 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.119 0.016 0.921 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.825 -0.976 0.356 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.229 -2.030 -0.224 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.877 -2.070 -0.229 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.219 -0.926 0.403 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.759 0.434 0.545 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.289 0.382 0.674 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.890 -0.326 -0.422 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.402 -1.676 -0.457 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.878 -1.724 -0.642 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.363 1.125 -0.233 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.360 0.960 -0.271 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.925 2.426 -0.396 0.00 0.00 +0.251 C ATOM 32 O LIG 1 0.241 2.801 -0.327 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.966 3.466 -0.670 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.330 3.187 -0.746 0.00 0.00 +0.136 A ATOM 35 F LIG 1 -3.793 1.941 -0.574 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.261 4.194 -0.998 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -3.834 5.509 -1.182 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -2.469 5.825 -1.122 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -1.546 4.796 -0.858 0.00 0.00 +0.028 A BRANCH 38 40 ATOM 40 C LIG 1 -1.993 7.249 -1.298 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.881 8.027 -1.977 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.784 7.871 -0.107 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.822 7.335 -1.984 0.00 0.00 -0.166 F ENDBRANCH 38 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6