REMARK Name = BDB058826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.906 -0.853 0.213 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.641 0.107 -0.503 0.00 0.00 +0.128 A ATOM 3 C LIG 1 1.959 1.124 -1.177 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.559 1.177 -1.162 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.173 0.219 -0.463 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.505 -0.790 0.223 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.906 -3.132 0.430 0.00 0.00 +0.037 C ATOM 8 C LIG 1 2.564 -1.937 0.954 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 3.588 -4.055 1.369 0.00 0.00 +0.333 C ATOM 10 O LIG 1 3.696 -3.919 2.575 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 4.119 -5.125 0.756 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 4.527 -5.626 1.492 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 2.693 -3.543 -1.007 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 1.345 -4.225 -1.279 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -0.131 -6.244 -0.979 0.00 0.00 +0.004 C ATOM 16 C LIG 1 1.182 -5.581 -0.591 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 5 17 ATOM 17 O LIG 1 -1.535 0.156 -0.368 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.280 1.215 -0.963 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -3.741 0.996 -0.654 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.202 1.056 0.668 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.567 0.859 0.989 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -6.481 0.596 -0.049 0.00 0.00 +0.075 A ATOM 23 N LIG 1 -7.791 0.400 0.171 0.00 0.00 -0.242 NA ATOM 24 C LIG 1 -8.263 0.455 1.447 0.00 0.00 +0.148 A ATOM 25 C LIG 1 -7.428 0.707 2.533 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -6.012 0.536 -1.353 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -6.070 0.911 2.307 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -4.663 0.731 -1.667 0.00 0.00 +0.009 A BRANCH 24 29 ATOM 29 C LIG 1 -9.746 0.232 1.706 0.00 0.00 +0.434 C ATOM 30 F LIG 1 -10.497 0.040 0.586 0.00 0.00 -0.164 F ATOM 31 F LIG 1 -9.976 -0.856 2.500 0.00 0.00 -0.164 F ATOM 32 F LIG 1 -10.321 1.284 2.362 0.00 0.00 -0.164 F ENDBRANCH 24 29 BRANCH 27 33 ATOM 33 O LIG 1 -5.154 1.172 3.297 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 -5.611 1.166 4.644 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 2 35 ATOM 35 O LIG 1 4.007 0.002 -0.447 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.765 0.547 -1.529 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.235 1.962 -1.272 0.00 0.00 -0.010 A ATOM 38 C LIG 1 5.520 2.807 -2.351 0.00 0.00 +0.010 A ATOM 39 C LIG 1 5.980 4.108 -2.129 0.00 0.00 +0.046 A ATOM 40 C LIG 1 6.173 4.588 -0.830 0.00 0.00 +0.130 A ATOM 41 C LIG 1 5.907 3.745 0.248 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.448 2.441 0.027 0.00 0.00 +0.010 A BRANCH 40 43 ATOM 43 O LIG 1 6.624 5.874 -0.766 0.00 0.00 -0.406 OA BRANCH 43 44 ATOM 44 C LIG 1 6.827 6.439 0.518 0.00 0.00 +0.575 C ATOM 45 F LIG 1 5.678 6.473 1.225 0.00 0.00 -0.133 F ATOM 46 F LIG 1 7.764 5.756 1.210 0.00 0.00 -0.133 F ATOM 47 F LIG 1 7.263 7.709 0.367 0.00 0.00 -0.133 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 16