REMARK Name = BDB037603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.472 -2.962 0.588 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.542 -1.996 0.440 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.356 -0.733 -0.100 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.612 -0.075 0.018 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.441 -0.810 0.777 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.948 -0.340 -0.705 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.100 -1.124 -0.045 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.902 -2.059 0.751 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.779 -2.613 0.183 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.710 -3.427 0.186 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.128 1.172 -0.650 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.980 1.928 0.530 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.174 3.311 0.526 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.527 3.950 -0.653 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.716 5.276 -0.655 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.695 3.232 -1.829 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.499 1.850 -1.828 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.790 -3.159 0.867 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.617 -4.301 0.080 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.519 -5.362 0.182 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.607 -5.274 1.049 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.809 -4.118 1.801 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.912 -3.054 1.702 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.514 -0.641 1.288 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.871 -0.779 2.058 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.586 0.142 1.625 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.660 0.644 2.741 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.636 0.412 0.627 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.874 1.734 0.240 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.859 2.020 -0.716 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.603 0.959 -1.262 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.381 -0.357 -0.849 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.400 -0.634 0.102 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.083 3.438 -1.180 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.265 3.771 -2.217 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.353 3.662 -1.620 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.856 4.364 -0.209 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -2.031 1.197 -0.606 0.00 0.00 +0.268 C ATOM 39 N LIG 1 -2.706 2.156 0.165 0.00 0.00 -0.272 N ATOM 40 O LIG 1 -1.776 1.394 -1.795 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.289 3.286 -0.579 0.00 0.00 +0.229 C BRANCH 41 42 ATOM 42 C LIG 1 -4.709 2.999 -1.058 0.00 0.00 +0.324 C ATOM 43 O LIG 1 -5.441 2.131 -0.599 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.062 3.887 -2.030 0.00 0.00 -0.467 OA ATOM 45 C LIG 1 -6.389 3.708 -2.527 0.00 0.00 +0.280 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 -3.211 1.861 1.519 0.00 0.00 +0.227 C BRANCH 46 47 ATOM 47 C LIG 1 -3.564 3.044 2.326 0.00 0.00 +0.082 C ATOM 48 N LIG 1 -3.835 3.987 2.947 0.00 0.00 -0.195 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 4 38 BRANCH 1 50 ATOM 49 C LIG 1 0.568 -5.478 0.515 0.00 0.00 +0.025 C ATOM 50 C LIG 1 0.352 -4.215 1.343 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 12