REMARK Name = BDB025744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 -0.816 -0.290 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.466 -2.067 -0.139 0.00 0.00 +0.133 A ATOM 3 F LIG 1 2.195 -3.192 -0.196 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.096 -2.198 0.085 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -0.710 -1.062 0.172 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.111 0.209 0.022 0.00 0.00 +0.056 A ATOM 7 C LIG 1 1.264 0.324 -0.209 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.104 -1.126 0.399 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.868 -1.685 -0.745 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.707 -2.940 -0.362 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.486 -3.392 -1.605 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.628 -2.691 0.780 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.173 -3.934 1.330 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.994 -1.878 1.853 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.705 -0.519 1.897 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.458 -1.700 1.713 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 6.220 -0.454 -0.967 0.00 0.00 +0.318 A ATOM 18 N LIG 1 5.655 0.411 -0.112 0.00 0.00 -0.203 NA ATOM 19 C LIG 1 4.325 0.268 0.082 0.00 0.00 +0.126 A ATOM 20 C LIG 1 3.533 -0.693 -0.526 0.00 0.00 +0.021 A ATOM 21 C LIG 1 4.245 -1.522 -1.378 0.00 0.00 +0.126 A ATOM 22 N LIG 1 5.572 -1.428 -1.616 0.00 0.00 -0.203 NA BRANCH 17 23 ATOM 23 O LIG 1 7.571 -0.396 -1.224 0.00 0.00 -0.460 OA BRANCH 23 25 ATOM 24 C LIG 1 8.727 0.299 0.789 0.00 0.00 +0.052 C ATOM 25 C LIG 1 8.264 0.694 -0.611 0.00 0.00 +0.171 C ATOM 26 C LIG 1 9.475 0.993 -1.494 0.00 0.00 +0.052 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 6 27 ATOM 27 N LIG 1 -0.994 1.305 0.113 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.958 1.000 0.245 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.696 2.642 0.082 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.412 3.158 0.018 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.910 3.498 0.206 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -2.950 3.591 -0.814 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.008 4.400 -0.601 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -4.120 5.189 0.651 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -5.083 5.913 0.859 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.081 5.050 1.537 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.147 5.604 2.384 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -1.998 4.234 1.326 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -2.791 2.817 -2.085 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.717 3.161 -3.018 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.941 1.485 -1.876 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.578 3.002 -2.660 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 6 27 TORSDOF 7