REMARK Name = BDB040046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.547 0.616 -1.655 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.879 1.862 -1.573 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.486 1.948 -1.382 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.782 0.752 -1.269 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.679 0.521 -1.063 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.795 -0.931 -1.018 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.448 -1.545 -1.206 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.761 -2.721 -1.256 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.437 -0.469 -1.362 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.801 -0.570 -1.564 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.042 -1.586 -0.818 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.236 -0.845 -0.728 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.510 -1.434 -0.534 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.533 -2.834 -0.406 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.367 -3.594 -0.490 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.135 -2.973 -0.699 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.855 -0.524 -0.444 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.054 0.508 -1.587 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.324 -0.071 -1.963 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.154 -1.148 -1.023 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.969 0.040 0.982 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.891 0.859 1.189 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.218 0.780 1.332 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.092 0.430 2.333 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -7.984 -0.666 3.259 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.085 1.360 2.319 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.843 2.241 1.380 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.663 1.889 0.771 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.779 3.275 -1.298 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.579 4.341 -1.571 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.266 3.356 -2.168 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.253 3.501 -0.064 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.048 0.584 -1.897 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.374 0.299 0.010 0.00 0.00 +0.091 C ATOM 35 C LIG 1 7.188 -0.402 -1.368 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.733 -0.485 -1.150 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.899 -0.112 0.270 0.00 0.00 +0.120 C BRANCH 34 38 ATOM 38 O LIG 1 7.622 1.730 -0.064 0.00 0.00 -0.386 OA ATOM 39 H LIG 1 8.526 1.813 -0.414 0.00 0.00 +0.210 HD ENDBRANCH 34 38 BRANCH 34 40 ATOM 40 C LIG 1 8.438 -0.380 0.882 0.00 0.00 +0.037 C BRANCH 40 42 ATOM 41 C LIG 1 7.420 0.041 3.194 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.606 0.252 2.267 0.00 0.00 -0.001 C ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 10