REMARK Name = BDB053829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.411 -1.174 -1.732 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.173 -1.612 -0.646 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.667 -2.223 0.302 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.682 -1.343 -0.650 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.294 -1.331 0.789 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.501 -2.769 1.324 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.151 -3.712 0.315 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -3.450 -3.713 -0.965 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -2.501 -4.068 -0.825 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.400 -2.366 -1.539 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.546 -0.429 0.830 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -5.832 -0.886 1.165 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -6.920 -0.011 1.184 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -8.133 -0.487 1.498 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.757 1.332 0.885 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -7.807 2.165 0.904 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.500 1.825 0.573 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -4.406 0.953 0.553 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -2.396 -0.670 1.706 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -1.584 -1.218 1.746 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.945 -0.504 -2.897 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.239 0.642 -3.581 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.504 0.896 -2.830 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 1.002 -1.578 -1.783 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.812 0.858 0.328 0.00 0.00 -0.337 N ATOM 26 C LIG 1 3.563 0.984 -0.823 0.00 0.00 +0.053 A ATOM 27 C LIG 1 3.011 0.107 -1.764 0.00 0.00 +0.040 A ATOM 28 C LIG 1 3.617 0.036 -3.036 0.00 0.00 +0.133 A ATOM 29 C LIG 1 4.728 0.821 -3.342 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.255 1.685 -2.388 0.00 0.00 +0.005 A ATOM 31 F LIG 1 3.127 -0.781 -3.980 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.885 -0.541 -1.154 0.00 0.00 -0.002 A ATOM 33 C LIG 1 4.684 1.781 -1.114 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.805 -0.050 0.137 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.001 1.630 1.549 0.00 0.00 +0.219 C BRANCH 35 37 ATOM 36 N LIG 1 4.791 2.186 3.133 0.00 0.00 -0.183 N ATOM 37 C LIG 1 4.190 1.166 2.372 0.00 0.00 +0.258 C ATOM 38 O LIG 1 4.606 0.008 2.337 0.00 0.00 -0.272 OA ATOM 39 C LIG 1 3.980 3.113 3.901 0.00 0.00 +0.166 C BRANCH 36 41 ATOM 40 C LIG 1 7.062 1.887 3.469 0.00 0.00 +0.227 C ATOM 41 O LIG 1 5.770 1.631 4.015 0.00 0.00 -0.281 OA ENDBRANCH 36 41 ENDBRANCH 35 37 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 9