REMARK Name = BDB027434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 0.083 -0.427 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.223 -0.524 0.548 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.148 -1.827 0.901 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.155 -2.549 0.350 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.906 -1.956 -0.602 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.642 -0.652 -1.008 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.010 -2.771 -1.151 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.210 -2.193 -1.607 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.234 -2.988 -2.121 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.362 -2.403 -2.548 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.093 -4.366 -2.189 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.081 -5.124 -2.686 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.928 -4.970 -1.741 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.898 -4.176 -1.224 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.297 0.135 1.131 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.467 0.488 0.287 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.685 -0.482 0.490 0.00 0.00 +0.077 C ATOM 18 C LIG 1 3.973 -0.580 2.010 0.00 0.00 +0.031 C ATOM 19 C LIG 1 2.736 -0.950 2.835 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.569 -0.004 2.566 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.928 0.054 -0.233 0.00 0.00 +0.082 A ATOM 22 N LIG 1 4.857 1.263 -0.853 0.00 0.00 -0.235 NA ATOM 23 C LIG 1 5.986 1.681 -1.469 0.00 0.00 +0.148 A ATOM 24 CL LIG 1 5.870 3.204 -2.239 0.00 0.00 -0.060 Cl ATOM 25 C LIG 1 7.154 0.941 -1.480 0.00 0.00 +0.150 A ATOM 26 N LIG 1 7.246 -0.265 -0.873 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 6.112 -0.690 -0.260 0.00 0.00 +0.136 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.353 -1.836 -0.027 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.141 -1.757 -1.024 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 2.467 -2.127 0.387 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.480 1.548 -0.790 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -4.364 4.028 0.703 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -3.063 3.502 0.777 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -2.074 3.591 1.737 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -1.072 2.888 1.251 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.372 2.347 0.029 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.646 2.725 -0.293 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.348 2.412 -1.396 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -4.578 2.965 -1.350 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -5.120 3.732 -0.379 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -4.921 4.823 1.696 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -4.462 4.721 2.595 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -5.932 4.801 1.678 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7