REMARK Name = BDB025714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.816 0.609 0.072 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.572 0.877 0.030 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.038 2.165 -0.247 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.142 3.222 -0.500 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.231 2.930 -0.460 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.134 3.893 -0.706 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.710 1.651 -0.181 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 1.456 -3.266 2.029 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.586 -2.257 1.786 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.407 -2.755 0.649 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 4.800 -2.938 1.063 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.292 -1.889 -0.556 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.778 -2.630 -1.808 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.834 -1.406 -0.814 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.237 -0.712 0.356 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.023 -0.822 1.602 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -0.641 4.579 -0.799 0.00 0.00 -0.015 A ATOM 18 C LIG 1 -1.662 4.784 -1.743 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -2.143 6.067 -2.026 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -1.610 7.176 -1.367 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -0.595 6.995 -0.425 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -0.118 5.708 -0.146 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 C LIG 1 -2.099 8.493 -1.655 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -2.494 9.559 -1.888 0.00 0.00 -0.191 NA ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 25 ATOM 25 N LIG 1 -1.406 -0.233 0.280 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -0.863 -1.080 0.445 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.775 -0.279 0.316 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -3.561 0.648 0.175 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.285 -1.647 0.611 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -3.216 -2.759 -0.331 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -3.707 -3.960 0.034 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -4.313 -4.155 1.375 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -4.748 -5.245 1.720 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -4.349 -3.044 2.180 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -4.780 -3.172 3.089 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -3.856 -1.816 1.814 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -2.634 -2.520 -1.690 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -2.803 -3.585 -2.517 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.296 -2.300 -1.625 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.189 -1.455 -2.316 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 2 25 TORSDOF 6