REMARK Name = BDB047186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.344 -3.411 0.849 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -3.127 -2.503 0.590 0.00 0.00 +0.249 C ATOM 3 N LIG 1 -2.745 -1.270 0.069 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -1.297 -1.062 -0.115 0.00 0.00 +0.165 C ATOM 5 C LIG 1 -0.893 0.276 -0.805 0.00 0.00 +0.201 C ATOM 6 C LIG 1 -2.025 0.597 -1.814 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -3.385 0.793 -1.138 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -3.574 -0.067 0.107 0.00 0.00 +0.108 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 0.456 0.003 -1.552 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.603 -0.332 -0.844 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.833 -0.596 -1.605 0.00 0.00 +0.127 C ATOM 12 C LIG 1 3.808 -1.560 -0.901 0.00 0.00 +0.125 C ATOM 13 N LIG 1 4.083 -1.168 0.491 0.00 0.00 -0.312 N ATOM 14 C LIG 1 3.212 -0.137 1.073 0.00 0.00 +0.125 C ATOM 15 C LIG 1 1.757 -0.354 0.620 0.00 0.00 +0.127 C ATOM 16 O LIG 1 0.495 0.080 -2.787 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 5.405 -1.159 0.929 0.00 0.00 +0.121 A ATOM 18 N LIG 1 5.816 -0.159 1.741 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 7.096 -0.161 2.177 0.00 0.00 +0.113 A ATOM 20 C LIG 1 8.021 -1.134 1.852 0.00 0.00 +0.020 A ATOM 21 C LIG 1 7.601 -2.171 1.036 0.00 0.00 +0.005 A ATOM 22 C LIG 1 6.284 -2.185 0.576 0.00 0.00 +0.043 A ENDBRANCH 13 17 ENDBRANCH 5 9 BRANCH 2 23 ATOM 23 C LIG 1 -4.549 -2.756 0.838 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -5.448 -3.064 -0.188 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -6.788 -3.287 0.163 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.154 -3.213 1.498 0.00 0.00 +0.111 A ATOM 27 N LIG 1 -6.289 -2.939 2.498 0.00 0.00 -0.262 NA ATOM 28 C LIG 1 -4.998 -2.731 2.150 0.00 0.00 +0.124 A BRANCH 24 29 ATOM 29 C LIG 1 -5.002 -3.143 -1.619 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.747 -1.917 -2.150 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.881 -3.886 -1.806 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -5.946 -3.698 -2.432 0.00 0.00 -0.166 F ENDBRANCH 24 29 ENDBRANCH 2 23 BRANCH 5 33 ATOM 33 O LIG 1 -0.868 1.271 0.225 0.00 0.00 -0.475 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.425 2.543 0.020 0.00 0.00 +0.122 A ATOM 35 C LIG 1 -0.506 3.356 1.155 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -0.084 4.688 1.121 0.00 0.00 +0.016 A ATOM 37 C LIG 1 0.439 5.233 -0.057 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.512 4.418 -1.196 0.00 0.00 +0.016 A ATOM 39 C LIG 1 0.086 3.084 -1.156 0.00 0.00 +0.046 A BRANCH 37 40 ATOM 40 C LIG 1 0.877 6.676 -0.113 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.129 7.506 -0.504 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.308 7.152 1.089 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.900 6.891 -0.986 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 7