REMARK Name = BDB025765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.462 -0.685 -0.662 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.647 0.460 -0.459 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.731 0.415 -0.705 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.341 -0.758 -1.171 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.522 -1.872 -1.395 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.038 -3.016 -1.872 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.852 -1.842 -1.147 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.804 -2.534 2.805 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.492 -2.378 1.307 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.613 -2.845 0.435 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.931 -4.257 0.684 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.264 -2.614 -1.000 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.441 -2.929 -1.940 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.814 -1.153 -1.306 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.833 -0.596 -0.357 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.161 -0.881 1.057 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.798 -0.783 -1.435 0.00 0.00 -0.039 C ATOM 18 C LIG 1 3.425 0.407 -2.124 0.00 0.00 +0.051 C ATOM 19 C LIG 1 4.849 0.106 -2.627 0.00 0.00 +0.089 C ATOM 20 N LIG 1 5.690 -0.604 -1.649 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 5.056 -1.884 -1.301 0.00 0.00 +0.112 C ATOM 22 C LIG 1 3.570 -1.825 -1.070 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 5.965 0.230 -0.473 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 7.187 -0.273 0.246 0.00 0.00 +0.003 C ATOM 25 C LIG 1 8.556 -0.143 -0.374 0.00 0.00 +0.005 C ATOM 26 C LIG 1 8.190 0.702 0.812 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 27 ATOM 27 N LIG 1 -1.327 1.622 -0.036 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.325 1.462 0.068 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.816 2.873 0.204 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.353 3.235 0.136 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.864 3.851 0.620 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -1.837 4.511 1.923 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -2.808 5.394 2.234 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -3.886 5.707 1.263 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -4.775 6.503 1.536 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.818 5.044 0.063 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.553 5.263 -0.598 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.834 4.144 -0.262 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -0.749 4.154 2.892 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -0.628 2.811 3.048 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.459 4.643 2.526 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.000 4.652 4.135 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 7