REMARK Name = BDB008784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.833 -0.594 -1.118 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.616 -0.279 -0.530 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.388 -0.787 -1.331 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.293 -1.365 -2.391 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.295 -1.967 -3.433 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.630 -1.938 -3.356 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.379 -1.400 -2.366 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.780 -0.814 -1.311 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.642 -1.263 -2.238 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.218 -1.219 0.405 0.00 0.00 -0.044 A ATOM 11 C LIG 1 3.945 -1.402 -0.151 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.159 -0.309 -0.555 0.00 0.00 +0.060 A ATOM 13 C LIG 1 3.667 0.999 -0.437 0.00 0.00 +0.141 A ATOM 14 C LIG 1 4.934 1.184 0.125 0.00 0.00 +0.047 A ATOM 15 C LIG 1 5.697 0.088 0.543 0.00 0.00 +0.007 A BRANCH 10 17 ATOM 16 C LIG 1 7.333 -2.534 0.017 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.039 -2.424 0.828 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.336 -2.404 2.329 0.00 0.00 +0.012 C ENDBRANCH 10 17 BRANCH 13 19 ATOM 19 O LIG 1 2.858 2.005 -0.890 0.00 0.00 -0.405 OA BRANCH 19 20 ATOM 20 C LIG 1 3.384 3.320 -0.945 0.00 0.00 +0.575 C ATOM 21 F LIG 1 4.505 3.375 -1.691 0.00 0.00 -0.133 F ATOM 22 F LIG 1 3.640 3.783 0.297 0.00 0.00 -0.133 F ATOM 23 F LIG 1 2.459 4.128 -1.510 0.00 0.00 -0.133 F ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -2.367 -2.589 -4.497 0.00 0.00 +0.375 C ATOM 25 O LIG 1 -1.879 -3.120 -5.481 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 -3.715 -2.552 -4.359 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 -4.041 -2.999 -5.166 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 8 28 ATOM 28 N LIG 1 -2.547 -0.259 -0.304 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.124 -0.229 0.610 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.997 -0.463 -0.297 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -4.615 0.711 0.466 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.342 -1.825 0.315 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -4.021 -2.127 1.807 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.256 -3.054 1.805 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -5.816 -2.188 0.656 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 0.454 0.357 0.773 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -0.262 1.690 0.759 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -0.874 2.128 1.947 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -1.556 3.340 1.983 0.00 0.00 +0.165 A ATOM 40 F LIG 1 -2.129 3.731 3.130 0.00 0.00 -0.202 F ATOM 41 C LIG 1 -1.649 4.138 0.848 0.00 0.00 +0.165 A ATOM 42 C LIG 1 -1.004 3.750 -0.322 0.00 0.00 +0.049 A ATOM 43 C LIG 1 -0.319 2.531 -0.367 0.00 0.00 +0.009 A BRANCH 41 44 ATOM 44 O LIG 1 -2.297 5.340 0.887 0.00 0.00 -0.403 OA BRANCH 44 45 ATOM 45 C LIG 1 -3.694 5.162 0.676 0.00 0.00 +0.575 C ATOM 46 F LIG 1 -4.301 6.366 0.765 0.00 0.00 -0.133 F ATOM 47 F LIG 1 -3.931 4.664 -0.557 0.00 0.00 -0.133 F ATOM 48 F LIG 1 -4.244 4.343 1.598 0.00 0.00 -0.133 F ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 13