REMARK Name = BDB020034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.634 -0.245 -1.041 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.678 -0.997 -1.590 0.00 0.00 +0.021 A ATOM 3 C LIG 1 3.016 -0.656 -1.343 0.00 0.00 -0.013 A ATOM 4 C LIG 1 3.280 0.457 -0.526 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.243 1.210 0.050 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.915 0.847 -0.212 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 4.121 -1.456 -1.897 0.00 0.00 +0.024 A ATOM 8 C LIG 1 4.296 -2.820 -1.585 0.00 0.00 +0.137 A ATOM 9 C LIG 1 5.328 -3.569 -2.153 0.00 0.00 +0.084 A ATOM 10 C LIG 1 6.225 -2.948 -3.010 0.00 0.00 +0.127 A ATOM 11 F LIG 1 7.226 -3.656 -3.548 0.00 0.00 -0.205 F ATOM 12 C LIG 1 6.100 -1.600 -3.319 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.052 -0.858 -2.768 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 3.419 -3.474 -0.757 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 3.824 -3.335 0.600 0.00 0.00 +0.541 C ATOM 16 F LIG 1 2.822 -3.827 1.373 0.00 0.00 -0.166 F ATOM 17 F LIG 1 4.902 -4.131 0.816 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 -1.697 0.328 -1.398 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -1.411 1.293 -1.342 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -0.765 -0.679 -1.290 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -1.029 -1.872 -1.374 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.121 0.056 -1.372 0.00 0.00 +0.107 C BRANCH 22 25 ATOM 23 C LIG 1 -3.706 0.013 2.397 0.00 0.00 +0.124 A ATOM 24 C LIG 1 -3.302 -0.326 1.107 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -3.671 0.459 -0.007 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -4.480 1.588 0.210 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -4.906 1.924 1.497 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -4.508 1.139 2.581 0.00 0.00 +0.091 A BRANCH 23 30 ATOM 29 C LIG 1 -2.572 -1.821 3.400 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -3.380 -0.658 3.543 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 27 31 ATOM 31 O LIG 1 -5.690 2.996 1.828 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -6.270 3.728 0.755 0.00 0.00 +0.277 C ENDBRANCH 27 31 ENDBRANCH 22 25 BRANCH 22 33 ATOM 33 C LIG 1 -3.752 0.786 -2.532 0.00 0.00 +0.014 C ATOM 34 C LIG 1 -3.803 0.127 -3.890 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -5.071 0.330 -3.109 0.00 0.00 +0.006 C ENDBRANCH 22 33 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 36 ATOM 36 C LIG 1 2.563 2.343 1.001 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 N LIG 1 2.667 1.859 2.358 0.00 0.00 -0.295 N ATOM 38 C LIG 1 3.820 1.351 2.904 0.00 0.00 +0.296 A ATOM 39 N LIG 1 4.997 1.255 2.398 0.00 0.00 -0.250 NA ATOM 40 H LIG 1 5.584 0.824 3.122 0.00 0.00 +0.191 HD ATOM 41 O LIG 1 3.591 0.890 4.193 0.00 0.00 -0.431 OA ATOM 42 C LIG 1 2.221 1.150 4.334 0.00 0.00 +0.217 A ATOM 43 C LIG 1 1.664 1.712 3.268 0.00 0.00 +0.129 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11