REMARK Name = BDB022547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.260 -0.358 -0.317 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.932 1.001 -0.080 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.660 1.360 0.374 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.329 0.387 0.594 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.002 -0.954 0.344 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.273 -1.322 -0.101 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.674 0.759 1.065 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.867 1.517 2.229 0.00 0.00 +0.131 A ATOM 9 F LIG 1 0.815 1.916 2.960 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.141 1.861 2.677 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.265 1.451 1.962 0.00 0.00 +0.008 A ATOM 12 C LIG 1 4.115 0.699 0.790 0.00 0.00 -0.033 A ATOM 13 C LIG 1 2.821 0.357 0.356 0.00 0.00 +0.016 A BRANCH 12 14 ATOM 14 C LIG 1 5.325 0.236 0.006 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 N LIG 1 5.528 -1.190 0.194 0.00 0.00 -0.309 NA ATOM 16 H LIG 1 5.515 -1.407 1.190 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 6.690 -1.822 -0.443 0.00 0.00 +0.054 C ATOM 18 C LIG 1 7.952 -1.792 0.440 0.00 0.00 +0.019 C ATOM 19 C LIG 1 8.788 -0.525 0.303 0.00 0.00 +0.002 C ATOM 20 C LIG 1 9.125 -0.234 -1.154 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.875 -0.152 -2.022 0.00 0.00 +0.002 C ATOM 22 C LIG 1 7.001 -1.399 -1.890 0.00 0.00 +0.019 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 4 7 BRANCH 1 26 ATOM 23 N LIG 1 -4.936 -3.287 -0.493 0.00 0.00 -0.300 NA ATOM 24 C LIG 1 -3.937 -3.041 -1.558 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -3.740 -1.548 -1.906 0.00 0.00 +0.120 C ATOM 26 N LIG 1 -3.570 -0.667 -0.732 0.00 0.00 -0.326 N ATOM 27 C LIG 1 -4.491 -0.975 0.386 0.00 0.00 +0.120 C ATOM 28 C LIG 1 -4.576 -2.485 0.697 0.00 0.00 +0.103 C BRANCH 23 30 ATOM 29 C LIG 1 -6.190 -5.087 0.700 0.00 0.00 +0.020 C ATOM 30 C LIG 1 -5.009 -4.726 -0.194 0.00 0.00 +0.081 C ENDBRANCH 23 30 ENDBRANCH 1 26 BRANCH 2 31 ATOM 31 N LIG 1 -2.958 1.931 -0.361 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.798 1.466 -0.703 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.910 3.299 -0.299 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.966 4.010 0.019 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.186 3.929 -0.742 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -5.415 3.914 0.043 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -6.513 4.523 -0.448 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -6.480 5.200 -1.768 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -7.476 5.743 -2.227 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -5.273 5.172 -2.421 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.242 5.649 -3.316 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -4.148 4.560 -1.926 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -5.408 3.251 1.384 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -4.402 3.685 2.179 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.562 3.470 2.070 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.289 1.905 1.271 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 9