REMARK Name = BDB041113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.490 0.775 0.059 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.182 1.677 0.413 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.582 1.923 -0.310 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.905 0.769 0.092 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.553 -0.359 0.440 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.897 -0.347 0.384 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.639 0.716 0.029 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.957 1.827 -0.316 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.599 -1.571 0.805 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.616 -2.203 0.041 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.266 -3.336 0.578 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.905 -3.866 1.816 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.888 -3.274 2.550 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.246 -2.142 2.050 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -6.025 -1.700 -1.342 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -6.042 -2.814 -2.398 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -7.383 -0.994 -1.284 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 18 ATOM 18 O LIG 1 -1.829 3.018 -0.626 0.00 0.00 -0.484 OA BRANCH 18 20 ATOM 19 C LIG 1 -1.514 5.360 -0.833 0.00 0.00 +0.051 C ATOM 20 C LIG 1 -2.476 4.204 -1.099 0.00 0.00 +0.168 C ATOM 21 C LIG 1 -2.754 4.094 -2.595 0.00 0.00 +0.051 C ENDBRANCH 18 20 ENDBRANCH 3 18 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.149 -0.366 0.708 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 1.688 -0.316 0.561 0.00 0.00 -0.014 C ATOM 24 C LIG 1 2.305 0.917 1.261 0.00 0.00 +0.009 C ATOM 25 C LIG 1 3.837 0.908 1.148 0.00 0.00 +0.013 C ATOM 26 C LIG 1 4.335 -0.319 0.344 0.00 0.00 +0.013 C ATOM 27 C LIG 1 3.655 -0.304 -1.049 0.00 0.00 +0.013 C ATOM 28 C LIG 1 3.825 -1.584 1.087 0.00 0.00 +0.013 C ATOM 29 C LIG 1 2.124 -0.305 -0.922 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.297 -1.577 1.217 0.00 0.00 +0.009 C BRANCH 26 31 ATOM 31 C LIG 1 5.858 -0.305 0.210 0.00 0.00 +0.047 A ATOM 32 N LIG 1 6.548 -1.347 0.736 0.00 0.00 -0.259 NA ATOM 33 C LIG 1 7.897 -1.349 0.626 0.00 0.00 +0.123 A ATOM 34 C LIG 1 8.625 -0.350 0.003 0.00 0.00 +0.073 A ATOM 35 C LIG 1 7.910 0.723 -0.527 0.00 0.00 +0.015 A ATOM 36 C LIG 1 6.519 0.746 -0.427 0.00 0.00 +0.024 A BRANCH 34 37 ATOM 37 C LIG 1 10.117 -0.429 -0.048 0.00 0.00 +0.419 C ATOM 38 F LIG 1 10.700 0.023 1.096 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.579 -1.698 -0.226 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.659 0.308 -1.058 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9