REMARK Name = BDB040341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.410 -1.245 0.091 0.00 0.00 -0.029 A ATOM 2 C LIG 1 4.431 -2.552 0.637 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.259 -3.188 1.094 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.066 -2.478 0.994 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.681 -2.877 1.387 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.124 -1.712 1.043 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.664 -0.699 0.486 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.370 0.408 0.072 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.046 -1.196 0.460 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.186 -0.561 0.005 0.00 0.00 +0.018 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 6.477 1.038 -1.872 0.00 0.00 +0.054 C ATOM 12 N LIG 1 5.573 -0.108 -1.757 0.00 0.00 -0.307 NA ATOM 13 H LIG 1 5.805 -0.838 -2.427 0.00 0.00 +0.123 HD ATOM 14 C LIG 1 5.696 -0.600 -0.380 0.00 0.00 +0.084 C ATOM 15 C LIG 1 6.107 0.621 0.454 0.00 0.00 +0.025 C ATOM 16 C LIG 1 6.241 1.756 -0.551 0.00 0.00 +0.020 C BRANCH 11 18 ATOM 17 C LIG 1 7.064 3.078 -3.260 0.00 0.00 +0.005 C ATOM 18 C LIG 1 6.147 1.873 -3.109 0.00 0.00 +0.015 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -1.527 -1.667 1.276 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.292 -0.527 0.980 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.689 -0.440 1.203 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -4.305 -1.590 1.727 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.574 -2.736 2.034 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.197 -2.772 1.813 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -4.523 0.918 0.829 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -5.744 1.265 1.764 0.00 0.00 +0.087 C ATOM 27 C LIG 1 -4.783 2.114 2.623 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -4.228 1.465 3.672 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.304 3.260 3.114 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -3.890 2.256 1.375 0.00 0.00 +0.087 C BRANCH 25 31 ATOM 31 C LIG 1 -4.795 0.869 -0.691 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -5.740 1.894 -1.216 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.024 1.649 -1.634 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -7.720 0.392 -1.650 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -7.530 2.847 -2.033 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -6.620 3.779 -1.878 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.492 3.179 -1.372 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 21 25 ENDBRANCH 6 19 BRANCH 3 38 ATOM 38 C LIG 1 3.286 -4.575 1.674 0.00 0.00 +0.418 C ATOM 39 F LIG 1 2.878 -4.598 2.973 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.516 -5.157 1.654 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.455 -5.428 1.012 0.00 0.00 -0.166 F ENDBRANCH 3 38 TORSDOF 7