REMARK Name = BDB054202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.630 0.325 2.348 0.00 0.00 +0.162 C ATOM 2 C LIG 1 2.740 0.520 1.280 0.00 0.00 +0.020 C ATOM 3 C LIG 1 3.086 2.014 1.121 0.00 0.00 +0.007 C ATOM 4 C LIG 1 2.183 2.795 0.167 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.740 2.983 0.629 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.152 3.422 -0.533 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.558 3.103 -0.044 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.376 1.905 0.890 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.066 1.801 1.130 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.447 1.304 2.368 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.265 1.439 3.367 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.579 -2.112 2.873 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.009 -0.995 2.302 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.191 -1.094 1.698 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.653 -2.058 3.466 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 0.730 -3.397 2.673 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 1.488 -4.640 2.937 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 0.973 -5.431 2.556 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 1.788 -4.910 4.334 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -0.713 -2.755 4.745 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.664 -3.313 3.327 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -1.887 0.546 0.354 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.186 0.569 -0.102 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.757 1.385 0.058 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.221 -0.489 0.412 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.886 -0.638 -0.512 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -4.166 -0.685 -2.013 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -4.622 -1.890 -2.581 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.899 -1.984 -3.946 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.722 -0.875 -4.769 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.266 0.326 -4.228 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.990 0.421 -2.862 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.128 -0.779 0.363 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.035 -1.482 1.578 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.141 -1.598 2.422 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.352 -1.006 2.070 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.456 -0.290 0.878 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.350 -0.171 0.034 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 2.494 -0.255 -0.046 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 3.733 -0.466 -0.936 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 4.058 0.690 -1.768 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 4.349 1.467 -1.180 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 5.169 0.389 -2.675 0.00 0.00 +0.119 C BRANCH 43 44 ATOM 44 C LIG 1 5.477 1.579 -3.545 0.00 0.00 +0.002 A ATOM 45 C LIG 1 6.632 2.337 -3.343 0.00 0.00 +0.128 A ATOM 46 F LIG 1 7.487 2.009 -2.365 0.00 0.00 -0.205 F ATOM 47 C LIG 1 6.920 3.443 -4.138 0.00 0.00 +0.038 A ATOM 48 C LIG 1 6.044 3.809 -5.158 0.00 0.00 +0.003 A ATOM 49 C LIG 1 4.882 3.069 -5.373 0.00 0.00 +0.000 A ATOM 50 C LIG 1 4.598 1.961 -4.570 0.00 0.00 +0.008 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13