REMARK Name = BDB057293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.605 1.236 0.351 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.541 1.142 1.761 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.798 1.246 2.344 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.048 2.744 2.469 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.357 3.345 2.610 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.326 2.176 2.405 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.158 1.941 -0.307 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.867 0.372 1.644 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.170 0.780 1.847 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.335 1.364 2.655 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.568 -0.656 1.038 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.324 0.010 1.372 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -4.438 -1.353 2.093 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -3.768 -1.654 3.082 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -5.449 -2.186 1.706 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -5.476 -3.087 2.168 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -5.936 -2.101 0.827 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -4.571 0.051 -0.152 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -3.607 -0.626 -1.095 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -2.664 0.139 -1.798 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -1.783 -0.463 -2.699 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.835 -1.837 -2.912 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.769 -2.608 -2.225 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.649 -2.008 -1.322 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 1.587 0.216 -0.249 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 1.512 -2.261 -0.344 0.00 0.00 +0.230 C ATOM 27 N LIG 1 0.862 -1.052 -0.300 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -0.135 -1.043 -0.060 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 2.735 -2.354 -0.455 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 0.585 -3.487 -0.183 0.00 0.00 +0.137 C ATOM 31 C LIG 1 0.518 -3.825 1.306 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 0.364 -5.818 -0.912 0.00 0.00 +0.101 C ATOM 33 N LIG 1 1.099 -4.575 -1.040 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 2.088 -4.713 -0.820 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 2.071 0.649 -1.638 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 3.069 1.784 -1.560 0.00 0.00 -0.045 A ATOM 37 C LIG 1 2.657 3.111 -1.734 0.00 0.00 +0.004 A ATOM 38 C LIG 1 3.577 4.156 -1.631 0.00 0.00 +0.012 A ATOM 39 C LIG 1 4.927 3.894 -1.356 0.00 0.00 +0.055 A ATOM 40 C LIG 1 5.335 2.564 -1.172 0.00 0.00 +0.012 A ATOM 41 C LIG 1 4.414 1.519 -1.275 0.00 0.00 +0.004 A BRANCH 39 42 ATOM 42 C LIG 1 5.914 5.026 -1.221 0.00 0.00 +0.417 C ATOM 43 F LIG 1 5.964 5.516 0.049 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.192 4.669 -1.533 0.00 0.00 -0.166 F ATOM 45 F LIG 1 5.622 6.091 -2.019 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12