REMARK Name = BDB030929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.044 -0.320 1.074 0.00 0.00 +0.080 A ATOM 2 C LIG 1 3.962 -0.897 -0.208 0.00 0.00 +0.166 A ATOM 3 C LIG 1 2.858 -0.598 -1.019 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.878 0.314 -0.631 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.936 0.405 -1.703 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.333 -0.495 -2.673 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.999 0.927 0.633 0.00 0.00 +0.013 A ATOM 8 N LIG 1 2.494 -1.089 -2.251 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.999 -1.810 -2.749 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.073 0.596 1.475 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.273 1.208 -1.788 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.513 2.103 -2.805 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -1.723 2.753 -2.717 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.610 2.563 -1.722 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.275 1.694 -0.762 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.133 1.005 -0.765 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.421 2.379 -3.923 0.00 0.00 +0.421 C ATOM 18 F LIG 1 1.709 2.583 -3.535 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.453 1.380 -4.849 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.083 3.501 -4.627 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.118 1.467 0.301 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.846 0.611 0.775 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.557 1.609 0.093 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.252 1.498 1.474 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -5.192 0.133 2.011 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -5.601 0.111 2.945 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 -5.808 -0.879 1.135 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -7.074 -1.435 1.812 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -4.786 -2.020 0.995 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -6.190 -0.324 -0.258 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -5.087 0.534 -0.878 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 5.445 -0.299 3.146 0.00 0.00 +0.404 C ATOM 33 N LIG 1 5.117 -0.723 1.893 0.00 0.00 -0.248 N ATOM 34 H LIG 1 5.708 -1.461 1.536 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 4.899 0.562 3.818 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 6.991 -0.666 4.865 0.00 0.00 +0.282 C ATOM 37 O LIG 1 6.534 -1.005 3.555 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 O LIG 1 4.931 -1.780 -0.636 0.00 0.00 -0.479 OA BRANCH 38 39 ATOM 39 C LIG 1 5.932 -1.064 -1.388 0.00 0.00 +0.342 C BRANCH 39 40 ATOM 40 C LIG 1 6.918 -2.037 -2.013 0.00 0.00 +0.424 C ATOM 41 F LIG 1 6.301 -2.878 -2.873 0.00 0.00 -0.167 F ATOM 42 F LIG 1 7.868 -1.371 -2.709 0.00 0.00 -0.167 F ATOM 43 F LIG 1 7.547 -2.780 -1.075 0.00 0.00 -0.167 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 9