REMARK Name = BDB045841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.818 0.083 -1.395 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.303 -1.205 -1.601 0.00 0.00 +0.220 C ATOM 3 O LIG 1 -3.042 -1.476 -2.553 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.954 0.479 -0.278 0.00 0.00 +0.108 C BRANCH 4 5 ATOM 5 C LIG 1 0.527 0.409 -0.644 0.00 0.00 +0.024 C BRANCH 5 6 ATOM 6 C LIG 1 1.399 0.848 0.532 0.00 0.00 +0.037 C BRANCH 6 9 ATOM 7 C LIG 1 4.946 -0.524 0.140 0.00 0.00 +0.122 A ATOM 8 C LIG 1 3.587 -0.412 0.458 0.00 0.00 +0.049 A ATOM 9 C LIG 1 2.865 0.762 0.197 0.00 0.00 -0.044 A ATOM 10 C LIG 1 3.523 1.837 -0.405 0.00 0.00 +0.004 A ATOM 11 C LIG 1 4.876 1.734 -0.726 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.584 0.558 -0.454 0.00 0.00 +0.046 A BRANCH 7 13 ATOM 13 O LIG 1 5.477 -1.732 0.466 0.00 0.00 -0.475 OA BRANCH 13 15 ATOM 14 C LIG 1 7.246 -2.213 -1.183 0.00 0.00 +0.067 C ATOM 15 C LIG 1 6.850 -2.116 0.295 0.00 0.00 +0.200 C ATOM 16 C LIG 1 7.804 -1.275 1.149 0.00 0.00 +0.067 C BRANCH 15 17 ATOM 17 C LIG 1 6.889 -3.551 0.863 0.00 0.00 +0.348 C ATOM 18 O LIG 1 5.967 -4.192 1.345 0.00 0.00 -0.247 OA BRANCH 17 19 ATOM 19 O LIG 1 8.112 -4.127 0.798 0.00 0.00 -0.478 OA ATOM 20 H LIG 1 7.965 -5.014 1.192 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 2 21 ATOM 21 C LIG 1 -1.929 -2.304 -0.613 0.00 0.00 +0.131 C BRANCH 21 22 ATOM 22 C LIG 1 -2.839 -2.383 0.592 0.00 0.00 -0.039 A ATOM 23 C LIG 1 -2.296 -2.513 1.878 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.128 -2.605 2.996 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.523 -2.588 2.852 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -5.066 -2.469 1.565 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -4.233 -2.378 0.447 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 -5.420 -2.664 4.062 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -4.897 -3.421 5.067 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -6.643 -3.200 3.793 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.659 -1.438 4.605 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 1 32 ATOM 32 C LIG 1 -2.155 1.115 -2.379 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -3.187 2.099 -1.851 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -2.910 3.471 -1.657 0.00 0.00 +0.060 A ATOM 35 C LIG 1 -3.928 4.310 -1.155 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -5.205 3.814 -0.844 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -5.469 2.458 -1.058 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -4.475 1.615 -1.554 0.00 0.00 +0.006 A BRANCH 34 39 ATOM 39 C LIG 1 -1.556 4.069 -1.978 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.475 5.406 -1.728 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.548 3.501 -1.258 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.215 3.917 -3.287 0.00 0.00 -0.166 F ENDBRANCH 34 39 BRANCH 36 43 ATOM 43 C LIG 1 -6.281 4.739 -0.327 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -5.795 5.695 0.514 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.911 5.409 -1.330 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -7.259 4.096 0.369 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15