REMARK Name = BDB041757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.390 -1.506 0.191 0.00 0.00 +0.083 C ATOM 2 C LIG 1 2.628 -0.772 -0.362 0.00 0.00 +0.172 C ATOM 3 C LIG 1 3.490 -1.750 -1.200 0.00 0.00 +0.242 C ATOM 4 O LIG 1 3.894 -1.433 -2.325 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 3.827 -2.979 -0.587 0.00 0.00 -0.254 N ATOM 6 C LIG 1 3.026 -3.375 0.496 0.00 0.00 +0.135 A ATOM 7 N LIG 1 3.173 -4.449 1.366 0.00 0.00 -0.218 N ATOM 8 N LIG 1 1.974 -4.767 1.926 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 1.185 -3.715 1.678 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.194 -3.687 2.232 0.00 0.00 +0.068 C ATOM 11 C LIG 1 1.827 -2.775 0.839 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -1.446 0.441 1.851 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -0.711 -0.348 0.964 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.633 -0.685 1.220 0.00 0.00 -0.036 A ATOM 15 C LIG 1 1.230 -0.208 2.397 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.502 0.574 3.292 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.828 0.896 3.020 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 -3.587 0.500 0.561 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.786 0.820 1.637 0.00 0.00 -0.282 N ATOM 20 H LIG 1 -3.192 1.440 2.326 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -3.302 -0.185 -0.414 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 C LIG 1 -7.138 1.117 1.973 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -5.727 0.708 1.699 0.00 0.00 -0.020 C ATOM 24 C LIG 1 -4.951 1.106 0.669 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 -5.330 1.985 -0.491 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 -4.674 3.303 -0.447 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 -4.673 3.908 -1.800 0.00 0.00 +0.113 C ATOM 28 C LIG 1 -4.607 5.442 -1.758 0.00 0.00 +0.175 C ATOM 29 O LIG 1 -5.754 6.019 -1.117 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -6.308 5.183 -0.091 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -5.279 4.229 0.534 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 4.348 -5.114 1.814 0.00 0.00 +0.067 A ATOM 33 C LIG 1 4.234 -6.375 2.419 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.374 -7.038 2.883 0.00 0.00 +0.002 A ATOM 35 C LIG 1 6.626 -6.437 2.765 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.742 -5.169 2.194 0.00 0.00 +0.002 A ATOM 37 C LIG 1 5.606 -4.501 1.727 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 2.244 0.377 -1.192 0.00 0.00 -0.299 N ATOM 39 H LIG 1 2.020 0.170 -2.159 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 2.671 1.650 -0.893 0.00 0.00 +0.245 C ATOM 41 O LIG 1 3.339 1.935 0.094 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 2.290 2.705 -1.870 0.00 0.00 +0.037 A ATOM 43 C LIG 1 1.077 2.650 -2.574 0.00 0.00 +0.025 A ATOM 44 C LIG 1 0.729 3.672 -3.475 0.00 0.00 +0.056 A ATOM 45 C LIG 1 1.622 4.741 -3.668 0.00 0.00 +0.012 A ATOM 46 C LIG 1 2.822 4.802 -2.958 0.00 0.00 +0.001 A ATOM 47 C LIG 1 3.153 3.791 -2.054 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -0.567 3.606 -4.247 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -0.433 2.929 -5.421 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -1.566 2.982 -3.566 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.058 4.834 -4.576 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 4.617 -3.919 -1.390 0.00 0.00 +0.112 C ATOM 53 C LIG 1 3.764 -4.655 -2.418 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 10