REMARK Name = BDB050411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 0.207 2.273 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.808 -0.564 1.711 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.507 -1.206 2.784 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.908 -0.777 3.979 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.323 -1.210 5.249 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.411 -2.086 5.300 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.067 -2.498 4.137 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.960 -2.646 6.838 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -3.632 -2.055 2.878 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.918 0.114 3.642 0.00 0.00 -0.350 N ATOM 11 H LIG 1 -0.319 0.593 4.305 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.094 -0.672 0.166 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -2.074 0.368 -0.752 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -2.374 -0.157 -1.986 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -2.639 -1.438 -1.918 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -2.472 -1.779 -0.589 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -2.597 -3.167 -0.179 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -3.691 -3.917 -0.647 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.831 -5.261 -0.301 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -2.869 -5.858 0.501 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -2.998 -7.147 0.828 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -1.770 -5.140 0.963 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -1.629 -3.795 0.617 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -2.003 1.807 -0.495 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -3.265 2.536 -0.919 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.268 3.371 -2.051 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.439 4.028 -2.446 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -5.614 3.855 -1.712 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -7.059 4.662 -2.205 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -5.624 3.034 -0.583 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.454 2.377 -0.184 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 33 ATOM 32 O LIG 1 0.413 2.143 1.816 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 0.287 0.938 1.658 0.00 0.00 +0.265 C ATOM 34 N LIG 1 1.129 0.109 0.944 0.00 0.00 -0.280 N ATOM 35 H LIG 1 0.889 -0.872 0.943 0.00 0.00 +0.155 HD BRANCH 34 36 ATOM 36 C LIG 1 2.321 0.453 0.278 0.00 0.00 +0.034 A ATOM 37 C LIG 1 3.092 -0.601 -0.244 0.00 0.00 +0.025 A ATOM 38 C LIG 1 4.307 -0.337 -0.889 0.00 0.00 +0.025 A ATOM 39 C LIG 1 4.786 0.974 -1.061 0.00 0.00 +0.030 A ATOM 40 C LIG 1 3.998 2.014 -0.528 0.00 0.00 +0.025 A ATOM 41 C LIG 1 2.780 1.762 0.127 0.00 0.00 +0.025 A BRANCH 39 42 ATOM 42 N LIG 1 6.019 1.180 -1.700 0.00 0.00 -0.326 N ATOM 43 C LIG 1 6.078 0.638 -3.092 0.00 0.00 +0.133 C ATOM 44 C LIG 1 7.523 0.699 -3.622 0.00 0.00 +0.178 C ATOM 45 O LIG 1 8.063 2.028 -3.540 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 8.073 2.468 -2.167 0.00 0.00 +0.178 C ATOM 47 C LIG 1 6.644 2.514 -1.597 0.00 0.00 +0.133 C ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 7