REMARK Name = BDB022286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.070 -0.196 -1.623 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.369 -0.523 -0.970 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.708 -1.861 -0.697 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.925 -2.137 -0.054 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.808 -1.110 0.297 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -4.514 0.217 -0.002 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -1.827 -2.908 -1.095 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.173 -4.296 -0.837 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -0.650 -2.645 -1.774 0.00 0.00 +0.253 A ATOM 10 O LIG 1 0.130 -3.508 -2.175 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -3.292 0.491 -0.632 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -0.306 -1.227 -2.008 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.754 1.158 -1.759 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -0.897 1.625 -0.861 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 0.467 1.489 -3.901 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.441 1.757 -2.397 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 1.736 1.433 -1.652 0.00 0.00 +0.149 A ATOM 18 N LIG 1 2.684 0.703 -2.265 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 3.787 0.407 -1.535 0.00 0.00 +0.137 A ATOM 20 C LIG 1 4.024 0.790 -0.223 0.00 0.00 +0.067 A ATOM 21 C LIG 1 2.971 1.541 0.282 0.00 0.00 +0.137 A ATOM 22 N LIG 1 1.840 1.879 -0.383 0.00 0.00 -0.237 NA BRANCH 20 23 ATOM 23 N LIG 1 5.158 0.464 0.492 0.00 0.00 -0.323 N ATOM 24 C LIG 1 6.093 -0.589 0.045 0.00 0.00 +0.146 C ATOM 25 C LIG 1 6.837 -1.189 1.254 0.00 0.00 +0.239 C ATOM 26 O LIG 1 7.581 -0.205 2.014 0.00 0.00 -0.365 OA ATOM 27 C LIG 1 7.056 1.125 1.919 0.00 0.00 +0.179 C ATOM 28 C LIG 1 5.533 1.180 1.723 0.00 0.00 +0.133 C BRANCH 25 29 ATOM 29 C LIG 1 7.748 -2.311 0.762 0.00 0.00 +0.417 C ATOM 30 F LIG 1 7.030 -3.275 0.138 0.00 0.00 -0.168 F ATOM 31 F LIG 1 8.409 -2.905 1.780 0.00 0.00 -0.168 F ATOM 32 F LIG 1 8.666 -1.859 -0.122 0.00 0.00 -0.168 F ENDBRANCH 25 29 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 33 ATOM 33 N LIG 1 -5.356 1.292 0.345 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -5.273 2.075 -0.301 0.00 0.00 +0.152 HD BRANCH 33 35 ATOM 35 C LIG 1 -6.347 1.421 1.344 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -7.476 2.241 1.155 0.00 0.00 +0.110 A ATOM 37 C LIG 1 -8.429 2.287 2.165 0.00 0.00 +0.148 A ATOM 38 CL LIG 1 -9.857 3.246 2.071 0.00 0.00 -0.061 Cl ATOM 39 N LIG 1 -8.349 1.594 3.323 0.00 0.00 -0.242 NA ATOM 40 C LIG 1 -7.264 0.816 3.487 0.00 0.00 +0.114 A ATOM 41 C LIG 1 -6.259 0.698 2.541 0.00 0.00 +0.044 A BRANCH 36 42 ATOM 42 C LIG 1 -7.640 3.007 -0.039 0.00 0.00 +0.104 C ATOM 43 N LIG 1 -7.716 3.623 -1.019 0.00 0.00 -0.191 NA ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 6 33 TORSDOF 8