REMARK Name = BDB045150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.471 -1.016 -1.543 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.189 0.194 -1.568 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.565 1.361 -1.120 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.237 1.335 -0.672 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.482 0.142 -0.666 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.139 -1.028 -1.105 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.480 -3.280 -1.193 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.094 -2.267 -1.996 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.068 -4.468 -1.858 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -2.712 -5.612 -1.637 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.077 -4.149 -2.697 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.323 -3.205 -2.658 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.265 -3.391 0.297 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -3.136 -2.465 1.159 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -5.466 -3.276 0.444 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -4.490 -3.041 1.583 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -3.486 0.117 -2.009 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.184 1.329 -2.312 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -4.865 1.946 -1.110 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -5.080 3.331 -1.067 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -5.729 3.917 0.023 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -6.181 3.130 1.092 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -5.989 1.742 1.037 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.340 1.158 -0.054 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -6.901 3.762 2.258 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -8.239 3.881 2.038 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.773 3.054 3.416 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -6.455 5.018 2.541 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 1.777 -0.018 -0.260 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 2.461 1.138 0.216 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 3.848 0.721 0.638 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.970 1.069 -0.125 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.276 0.679 0.258 0.00 0.00 +0.042 A ATOM 34 C LIG 1 6.448 -0.082 1.430 0.00 0.00 +0.075 A ATOM 35 N LIG 1 7.652 -0.488 1.861 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 8.759 -0.156 1.143 0.00 0.00 +0.148 A ATOM 37 C LIG 1 8.681 0.587 -0.033 0.00 0.00 +0.078 A ATOM 38 C LIG 1 5.328 -0.429 2.172 0.00 0.00 +0.029 A ATOM 39 C LIG 1 7.433 1.011 -0.481 0.00 0.00 +0.131 A ATOM 40 C LIG 1 4.040 -0.041 1.791 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 10.128 -0.624 1.619 0.00 0.00 +0.434 C ATOM 42 F LIG 1 11.044 0.390 1.639 0.00 0.00 -0.164 F ATOM 43 F LIG 1 10.664 -1.578 0.802 0.00 0.00 -0.164 F ATOM 44 F LIG 1 10.141 -1.155 2.874 0.00 0.00 -0.164 F ENDBRANCH 36 41 BRANCH 39 45 ATOM 45 O LIG 1 7.235 1.755 -1.620 0.00 0.00 -0.494 OA ATOM 46 C LIG 1 8.371 2.068 -2.415 0.00 0.00 +0.277 C ENDBRANCH 39 45 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 15