REMARK Name = BDB026031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 0.565 0.267 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.775 0.640 0.210 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.420 1.858 -0.037 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.683 3.039 -0.213 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.712 2.954 -0.141 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.478 4.046 -0.296 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.367 1.743 0.094 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.686 -1.070 2.117 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.743 -0.685 0.964 0.00 0.00 +0.071 C ATOM 10 N LIG 1 4.006 -1.489 -0.268 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.359 -1.246 -0.784 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.968 -1.182 -1.300 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.139 -2.022 -2.577 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.531 -1.436 -0.769 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.236 -0.692 0.473 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.286 -0.822 1.499 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.347 4.311 -0.470 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.674 4.590 -0.204 0.00 0.00 +0.116 A ATOM 19 N LIG 1 -2.886 5.882 -0.592 0.00 0.00 -0.274 N ATOM 20 C LIG 1 -4.122 6.620 -0.514 0.00 0.00 +0.172 C ATOM 21 N LIG 1 -1.789 6.478 -1.088 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 -0.856 5.525 -1.012 0.00 0.00 +0.143 A ENDBRANCH 4 17 BRANCH 2 23 ATOM 23 N LIG 1 -1.459 -0.574 0.446 0.00 0.00 -0.280 N ATOM 24 H LIG 1 -0.815 -1.339 0.635 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.812 -0.787 0.527 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -3.713 0.032 0.400 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.142 -2.200 0.865 0.00 0.00 +0.065 A ATOM 28 C LIG 1 -3.025 -3.307 -0.077 0.00 0.00 +0.073 A ATOM 29 C LIG 1 -3.364 -4.548 0.324 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -3.849 -4.793 1.705 0.00 0.00 +0.249 A ATOM 31 O LIG 1 -4.146 -5.919 2.082 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -3.936 -3.685 2.510 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -4.284 -3.848 3.449 0.00 0.00 +0.168 HD ATOM 34 C LIG 1 -3.601 -2.416 2.108 0.00 0.00 +0.099 A BRANCH 28 35 ATOM 35 C LIG 1 -2.559 -3.022 -1.470 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -1.251 -2.662 -1.490 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.261 -2.029 -2.066 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.664 -4.109 -2.280 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 5